SimRNA (c) 2009-2024 Genesilico, ver. 3.33
Replica Exchange Monte Carlo Method is SWITCHED ON
10 replicas were ordered
.reading parameteres
setting random seed = 1
initiating replica nr: 1
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-870777c4/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-870777c4/inputs/seq.fa: 1
curr_seq: _UAAUACGACUCACUAUAGGAAAAAUAAAUAAAUAAACGAAAUAAAUAAAUAAAUCGAAAUAAAUAAAUAAAUCGAAAUAAAUAAAUAAAGACUGAAUCAGCAGCUACCAG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UAAUACGACUCACUAUAGGAAAAAUAAAUAAAUAAACGAAAUAAAUAAAUAAAUCGAAAUAAAUAAAUAAAUCGAAAUAAAUAAAUAAAGACUGAAUCAGCAGCUACCAG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 110 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 555
n_atoms_counter: 555
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.....................................................((((..............)))).............((.(((......)))))....._
nucl1: 56, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 55, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 54, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 53, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 93, chain1: 0, <---> nucl2: 100, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 100
nucl1: 92, chain1: 0, <---> nucl2: 101, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 101
nucl1: 91, chain1: 0, <---> nucl2: 102, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 102
nucl1: 89, chain1: 0, <---> nucl2: 103, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 103
nucl1: 88, chain1: 0, <---> nucl2: 104, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 104
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 110.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 0.900
successfully initiated
initiating replica nr: 2
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-870777c4/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-870777c4/inputs/seq.fa: 1
curr_seq: _UAAUACGACUCACUAUAGGAAAAAUAAAUAAAUAAACGAAAUAAAUAAAUAAAUCGAAAUAAAUAAAUAAAUCGAAAUAAAUAAAUAAAGACUGAAUCAGCAGCUACCAG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UAAUACGACUCACUAUAGGAAAAAUAAAUAAAUAAACGAAAUAAAUAAAUAAAUCGAAAUAAAUAAAUAAAUCGAAAUAAAUAAAUAAAGACUGAAUCAGCAGCUACCAG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 110 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 555
n_atoms_counter: 555
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.....................................................((((..............)))).............((.(((......)))))....._
nucl1: 56, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 55, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 54, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 53, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 93, chain1: 0, <---> nucl2: 100, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 100
nucl1: 92, chain1: 0, <---> nucl2: 101, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 101
nucl1: 91, chain1: 0, <---> nucl2: 102, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 102
nucl1: 89, chain1: 0, <---> nucl2: 103, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 103
nucl1: 88, chain1: 0, <---> nucl2: 104, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 104
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 110.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 0.950
successfully initiated
initiating replica nr: 3
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-870777c4/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-870777c4/inputs/seq.fa: 1
curr_seq: _UAAUACGACUCACUAUAGGAAAAAUAAAUAAAUAAACGAAAUAAAUAAAUAAAUCGAAAUAAAUAAAUAAAUCGAAAUAAAUAAAUAAAGACUGAAUCAGCAGCUACCAG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UAAUACGACUCACUAUAGGAAAAAUAAAUAAAUAAACGAAAUAAAUAAAUAAAUCGAAAUAAAUAAAUAAAUCGAAAUAAAUAAAUAAAGACUGAAUCAGCAGCUACCAG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 110 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 555
n_atoms_counter: 555
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.....................................................((((..............)))).............((.(((......)))))....._
nucl1: 56, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 55, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 54, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 53, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 93, chain1: 0, <---> nucl2: 100, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 100
nucl1: 92, chain1: 0, <---> nucl2: 101, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 101
nucl1: 91, chain1: 0, <---> nucl2: 102, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 102
nucl1: 89, chain1: 0, <---> nucl2: 103, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 103
nucl1: 88, chain1: 0, <---> nucl2: 104, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 104
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 110.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.000
successfully initiated
initiating replica nr: 4
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-870777c4/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-870777c4/inputs/seq.fa: 1
curr_seq: _UAAUACGACUCACUAUAGGAAAAAUAAAUAAAUAAACGAAAUAAAUAAAUAAAUCGAAAUAAAUAAAUAAAUCGAAAUAAAUAAAUAAAGACUGAAUCAGCAGCUACCAG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UAAUACGACUCACUAUAGGAAAAAUAAAUAAAUAAACGAAAUAAAUAAAUAAAUCGAAAUAAAUAAAUAAAUCGAAAUAAAUAAAUAAAGACUGAAUCAGCAGCUACCAG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 110 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 555
n_atoms_counter: 555
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.....................................................((((..............)))).............((.(((......)))))....._
nucl1: 56, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 55, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 54, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 53, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 93, chain1: 0, <---> nucl2: 100, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 100
nucl1: 92, chain1: 0, <---> nucl2: 101, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 101
nucl1: 91, chain1: 0, <---> nucl2: 102, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 102
nucl1: 89, chain1: 0, <---> nucl2: 103, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 103
nucl1: 88, chain1: 0, <---> nucl2: 104, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 104
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 110.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.050
successfully initiated
initiating replica nr: 5
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-870777c4/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-870777c4/inputs/seq.fa: 1
curr_seq: _UAAUACGACUCACUAUAGGAAAAAUAAAUAAAUAAACGAAAUAAAUAAAUAAAUCGAAAUAAAUAAAUAAAUCGAAAUAAAUAAAUAAAGACUGAAUCAGCAGCUACCAG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UAAUACGACUCACUAUAGGAAAAAUAAAUAAAUAAACGAAAUAAAUAAAUAAAUCGAAAUAAAUAAAUAAAUCGAAAUAAAUAAAUAAAGACUGAAUCAGCAGCUACCAG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 110 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 555
n_atoms_counter: 555
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.....................................................((((..............)))).............((.(((......)))))....._
nucl1: 56, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 55, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 54, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 53, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 93, chain1: 0, <---> nucl2: 100, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 100
nucl1: 92, chain1: 0, <---> nucl2: 101, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 101
nucl1: 91, chain1: 0, <---> nucl2: 102, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 102
nucl1: 89, chain1: 0, <---> nucl2: 103, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 103
nucl1: 88, chain1: 0, <---> nucl2: 104, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 104
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 110.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.100
successfully initiated
initiating replica nr: 6
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-870777c4/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-870777c4/inputs/seq.fa: 1
curr_seq: _UAAUACGACUCACUAUAGGAAAAAUAAAUAAAUAAACGAAAUAAAUAAAUAAAUCGAAAUAAAUAAAUAAAUCGAAAUAAAUAAAUAAAGACUGAAUCAGCAGCUACCAG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UAAUACGACUCACUAUAGGAAAAAUAAAUAAAUAAACGAAAUAAAUAAAUAAAUCGAAAUAAAUAAAUAAAUCGAAAUAAAUAAAUAAAGACUGAAUCAGCAGCUACCAG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 110 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 555
n_atoms_counter: 555
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.....................................................((((..............)))).............((.(((......)))))....._
nucl1: 56, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 55, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 54, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 53, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 93, chain1: 0, <---> nucl2: 100, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 100
nucl1: 92, chain1: 0, <---> nucl2: 101, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 101
nucl1: 91, chain1: 0, <---> nucl2: 102, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 102
nucl1: 89, chain1: 0, <---> nucl2: 103, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 103
nucl1: 88, chain1: 0, <---> nucl2: 104, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 104
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 110.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.150
successfully initiated
initiating replica nr: 7
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-870777c4/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-870777c4/inputs/seq.fa: 1
curr_seq: _UAAUACGACUCACUAUAGGAAAAAUAAAUAAAUAAACGAAAUAAAUAAAUAAAUCGAAAUAAAUAAAUAAAUCGAAAUAAAUAAAUAAAGACUGAAUCAGCAGCUACCAG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UAAUACGACUCACUAUAGGAAAAAUAAAUAAAUAAACGAAAUAAAUAAAUAAAUCGAAAUAAAUAAAUAAAUCGAAAUAAAUAAAUAAAGACUGAAUCAGCAGCUACCAG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 110 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 555
n_atoms_counter: 555
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.....................................................((((..............)))).............((.(((......)))))....._
nucl1: 56, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 55, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 54, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 53, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 93, chain1: 0, <---> nucl2: 100, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 100
nucl1: 92, chain1: 0, <---> nucl2: 101, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 101
nucl1: 91, chain1: 0, <---> nucl2: 102, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 102
nucl1: 89, chain1: 0, <---> nucl2: 103, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 103
nucl1: 88, chain1: 0, <---> nucl2: 104, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 104
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 110.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.200
successfully initiated
initiating replica nr: 8
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-870777c4/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-870777c4/inputs/seq.fa: 1
curr_seq: _UAAUACGACUCACUAUAGGAAAAAUAAAUAAAUAAACGAAAUAAAUAAAUAAAUCGAAAUAAAUAAAUAAAUCGAAAUAAAUAAAUAAAGACUGAAUCAGCAGCUACCAG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UAAUACGACUCACUAUAGGAAAAAUAAAUAAAUAAACGAAAUAAAUAAAUAAAUCGAAAUAAAUAAAUAAAUCGAAAUAAAUAAAUAAAGACUGAAUCAGCAGCUACCAG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 110 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 555
n_atoms_counter: 555
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.....................................................((((..............)))).............((.(((......)))))....._
nucl1: 56, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 55, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 54, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 53, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 93, chain1: 0, <---> nucl2: 100, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 100
nucl1: 92, chain1: 0, <---> nucl2: 101, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 101
nucl1: 91, chain1: 0, <---> nucl2: 102, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 102
nucl1: 89, chain1: 0, <---> nucl2: 103, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 103
nucl1: 88, chain1: 0, <---> nucl2: 104, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 104
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 110.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.250
successfully initiated
initiating replica nr: 9
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-870777c4/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-870777c4/inputs/seq.fa: 1
curr_seq: _UAAUACGACUCACUAUAGGAAAAAUAAAUAAAUAAACGAAAUAAAUAAAUAAAUCGAAAUAAAUAAAUAAAUCGAAAUAAAUAAAUAAAGACUGAAUCAGCAGCUACCAG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UAAUACGACUCACUAUAGGAAAAAUAAAUAAAUAAACGAAAUAAAUAAAUAAAUCGAAAUAAAUAAAUAAAUCGAAAUAAAUAAAUAAAGACUGAAUCAGCAGCUACCAG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 110 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 555
n_atoms_counter: 555
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.....................................................((((..............)))).............((.(((......)))))....._
nucl1: 56, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 55, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 54, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 53, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 93, chain1: 0, <---> nucl2: 100, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 100
nucl1: 92, chain1: 0, <---> nucl2: 101, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 101
nucl1: 91, chain1: 0, <---> nucl2: 102, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 102
nucl1: 89, chain1: 0, <---> nucl2: 103, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 103
nucl1: 88, chain1: 0, <---> nucl2: 104, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 104
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 110.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.300
successfully initiated
initiating replica nr: 10
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-870777c4/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-870777c4/inputs/seq.fa: 1
curr_seq: _UAAUACGACUCACUAUAGGAAAAAUAAAUAAAUAAACGAAAUAAAUAAAUAAAUCGAAAUAAAUAAAUAAAUCGAAAUAAAUAAAUAAAGACUGAAUCAGCAGCUACCAG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UAAUACGACUCACUAUAGGAAAAAUAAAUAAAUAAACGAAAUAAAUAAAUAAAUCGAAAUAAAUAAAUAAAUCGAAAUAAAUAAAUAAAGACUGAAUCAGCAGCUACCAG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 110 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 555
n_atoms_counter: 555
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.....................................................((((..............)))).............((.(((......)))))....._
nucl1: 56, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 55, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 54, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 53, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 93, chain1: 0, <---> nucl2: 100, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 100
nucl1: 92, chain1: 0, <---> nucl2: 101, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 101
nucl1: 91, chain1: 0, <---> nucl2: 102, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 102
nucl1: 89, chain1: 0, <---> nucl2: 103, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 103
nucl1: 88, chain1: 0, <---> nucl2: 104, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 104
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 110.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.350
successfully initiated
.calculating
program compiled for parallel execution of replicas in Replica Exchange MC method
program can utilize maximum as many CPU cores as replicas, in this case: 10
==================================
temp. level: 1, replica: 1
=====================================
Write number: 1
Temperature: 0.900000
Total energy: 36.913097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 36.913097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.087406 (E_RNA)
where:
Base-Base interactions energy: -14.741
where: short stacking energy: -14.741
Base-Backbone interact. energy: -0.000
local terms energy: -428.346546
where:
bonds (distance) C4'-P energy: -106.874
bonds (distance) P-C4' energy: -99.306
flat angles C4'-P-C4' energy: -80.765
flat angles P-C4'-P energy: -92.386
tors. eta vs tors. theta energy: -49.016
Dist. restrs. and SS energy: 480.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.950000
Total energy: 36.913097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 36.913097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.087406 (E_RNA)
where:
Base-Base interactions energy: -14.741
where: short stacking energy: -14.741
Base-Backbone interact. energy: -0.000
local terms energy: -428.346546
where:
bonds (distance) C4'-P energy: -106.874
bonds (distance) P-C4' energy: -99.306
flat angles C4'-P-C4' energy: -80.765
flat angles P-C4'-P energy: -92.386
tors. eta vs tors. theta energy: -49.016
Dist. restrs. and SS energy: 480.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.000000
Total energy: 36.913097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 36.913097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.087406 (E_RNA)
where:
Base-Base interactions energy: -14.741
where: short stacking energy: -14.741
Base-Backbone interact. energy: -0.000
local terms energy: -428.346546
where:
bonds (distance) C4'-P energy: -106.874
bonds (distance) P-C4' energy: -99.306
flat angles C4'-P-C4' energy: -80.765
flat angles P-C4'-P energy: -92.386
tors. eta vs tors. theta energy: -49.016
Dist. restrs. and SS energy: 480.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 1.050000
Total energy: 36.913097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 36.913097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.087406 (E_RNA)
where:
Base-Base interactions energy: -14.741
where: short stacking energy: -14.741
Base-Backbone interact. energy: -0.000
local terms energy: -428.346546
where:
bonds (distance) C4'-P energy: -106.874
bonds (distance) P-C4' energy: -99.306
flat angles C4'-P-C4' energy: -80.765
flat angles P-C4'-P energy: -92.386
tors. eta vs tors. theta energy: -49.016
Dist. restrs. and SS energy: 480.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.100000
Total energy: 36.913097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 36.913097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.087406 (E_RNA)
where:
Base-Base interactions energy: -14.741
where: short stacking energy: -14.741
Base-Backbone interact. energy: -0.000
local terms energy: -428.346546
where:
bonds (distance) C4'-P energy: -106.874
bonds (distance) P-C4' energy: -99.306
flat angles C4'-P-C4' energy: -80.765
flat angles P-C4'-P energy: -92.386
tors. eta vs tors. theta energy: -49.016
Dist. restrs. and SS energy: 480.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.150000
Total energy: 36.913097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 36.913097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.087406 (E_RNA)
where:
Base-Base interactions energy: -14.741
where: short stacking energy: -14.741
Base-Backbone interact. energy: -0.000
local terms energy: -428.346546
where:
bonds (distance) C4'-P energy: -106.874
bonds (distance) P-C4' energy: -99.306
flat angles C4'-P-C4' energy: -80.765
flat angles P-C4'-P energy: -92.386
tors. eta vs tors. theta energy: -49.016
Dist. restrs. and SS energy: 480.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.200000
Total energy: 36.913097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 36.913097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.087406 (E_RNA)
where:
Base-Base interactions energy: -14.741
where: short stacking energy: -14.741
Base-Backbone interact. energy: -0.000
local terms energy: -428.346546
where:
bonds (distance) C4'-P energy: -106.874
bonds (distance) P-C4' energy: -99.306
flat angles C4'-P-C4' energy: -80.765
flat angles P-C4'-P energy: -92.386
tors. eta vs tors. theta energy: -49.016
Dist. restrs. and SS energy: 480.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.250000
Total energy: 36.913097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 36.913097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.087406 (E_RNA)
where:
Base-Base interactions energy: -14.741
where: short stacking energy: -14.741
Base-Backbone interact. energy: -0.000
local terms energy: -428.346546
where:
bonds (distance) C4'-P energy: -106.874
bonds (distance) P-C4' energy: -99.306
flat angles C4'-P-C4' energy: -80.765
flat angles P-C4'-P energy: -92.386
tors. eta vs tors. theta energy: -49.016
Dist. restrs. and SS energy: 480.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 1
Temperature: 1.300000
Total energy: 36.913097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 36.913097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.087406 (E_RNA)
where:
Base-Base interactions energy: -14.741
where: short stacking energy: -14.741
Base-Backbone interact. energy: -0.000
local terms energy: -428.346546
where:
bonds (distance) C4'-P energy: -106.874
bonds (distance) P-C4' energy: -99.306
flat angles C4'-P-C4' energy: -80.765
flat angles P-C4'-P energy: -92.386
tors. eta vs tors. theta energy: -49.016
Dist. restrs. and SS energy: 480.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 36.913097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 36.913097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.087406 (E_RNA)
where:
Base-Base interactions energy: -14.741
where: short stacking energy: -14.741
Base-Backbone interact. energy: -0.000
local terms energy: -428.346546
where:
bonds (distance) C4'-P energy: -106.874
bonds (distance) P-C4' energy: -99.306
flat angles C4'-P-C4' energy: -80.765
flat angles P-C4'-P energy: -92.386
tors. eta vs tors. theta energy: -49.016
Dist. restrs. and SS energy: 480.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -635.441416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.441416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.481939 (E_RNA)
where:
Base-Base interactions energy: -347.120
where: short stacking energy: -247.911
Base-Backbone interact. energy: -0.708
local terms energy: -304.653730
where:
bonds (distance) C4'-P energy: -74.754
bonds (distance) P-C4' energy: -75.691
flat angles C4'-P-C4' energy: -56.639
flat angles P-C4'-P energy: -40.589
tors. eta vs tors. theta energy: -56.981
Dist. restrs. and SS energy: 17.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.950000
Total energy: -613.664114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.664114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.722046 (E_RNA)
where:
Base-Base interactions energy: -323.935
where: short stacking energy: -236.635
Base-Backbone interact. energy: 0.549
local terms energy: -303.335314
where:
bonds (distance) C4'-P energy: -71.789
bonds (distance) P-C4' energy: -69.642
flat angles C4'-P-C4' energy: -61.899
flat angles P-C4'-P energy: -37.191
tors. eta vs tors. theta energy: -62.814
Dist. restrs. and SS energy: 13.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.000000
Total energy: -544.582048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.582048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.401694 (E_RNA)
where:
Base-Base interactions energy: -273.947
where: short stacking energy: -177.701
Base-Backbone interact. energy: -0.351
local terms energy: -282.103864
where:
bonds (distance) C4'-P energy: -71.410
bonds (distance) P-C4' energy: -68.525
flat angles C4'-P-C4' energy: -68.142
flat angles P-C4'-P energy: -33.798
tors. eta vs tors. theta energy: -40.228
Dist. restrs. and SS energy: 11.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.050000
Total energy: -475.964110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.964110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.511842 (E_RNA)
where:
Base-Base interactions energy: -224.223
where: short stacking energy: -136.854
Base-Backbone interact. energy: 0.642
local terms energy: -271.930964
where:
bonds (distance) C4'-P energy: -70.009
bonds (distance) P-C4' energy: -75.799
flat angles C4'-P-C4' energy: -61.540
flat angles P-C4'-P energy: -36.279
tors. eta vs tors. theta energy: -28.305
Dist. restrs. and SS energy: 19.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.100000
Total energy: -410.121760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.121760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.213980 (E_RNA)
where:
Base-Base interactions energy: -197.494
where: short stacking energy: -118.946
Base-Backbone interact. energy: -0.741
local terms energy: -227.978704
where:
bonds (distance) C4'-P energy: -50.447
bonds (distance) P-C4' energy: -73.342
flat angles C4'-P-C4' energy: -51.870
flat angles P-C4'-P energy: -39.927
tors. eta vs tors. theta energy: -12.394
Dist. restrs. and SS energy: 16.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.150000
Total energy: -448.328479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.328479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.492590 (E_RNA)
where:
Base-Base interactions energy: -209.827
where: short stacking energy: -135.813
Base-Backbone interact. energy: -0.172
local terms energy: -250.493283
where:
bonds (distance) C4'-P energy: -67.557
bonds (distance) P-C4' energy: -71.786
flat angles C4'-P-C4' energy: -63.305
flat angles P-C4'-P energy: -45.461
tors. eta vs tors. theta energy: -2.385
Dist. restrs. and SS energy: 12.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.200000
Total energy: -436.910365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.910365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.637064 (E_RNA)
where:
Base-Base interactions energy: -223.903
where: short stacking energy: -113.041
Base-Backbone interact. energy: -3.068
local terms energy: -212.665899
where:
bonds (distance) C4'-P energy: -55.354
bonds (distance) P-C4' energy: -63.657
flat angles C4'-P-C4' energy: -49.499
flat angles P-C4'-P energy: -33.797
tors. eta vs tors. theta energy: -10.360
Dist. restrs. and SS energy: 2.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.250000
Total energy: -379.258377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.258377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.802705 (E_RNA)
where:
Base-Base interactions energy: -185.868
where: short stacking energy: -108.195
Base-Backbone interact. energy: -2.028
local terms energy: -199.906982
where:
bonds (distance) C4'-P energy: -46.984
bonds (distance) P-C4' energy: -60.828
flat angles C4'-P-C4' energy: -56.501
flat angles P-C4'-P energy: -22.876
tors. eta vs tors. theta energy: -12.717
Dist. restrs. and SS energy: 8.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 2
Temperature: 1.300000
Total energy: -378.603509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.603509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.142512 (E_RNA)
where:
Base-Base interactions energy: -181.458
where: short stacking energy: -108.108
Base-Backbone interact. energy: -1.537
local terms energy: -202.147384
where:
bonds (distance) C4'-P energy: -46.278
bonds (distance) P-C4' energy: -59.042
flat angles C4'-P-C4' energy: -50.653
flat angles P-C4'-P energy: -33.815
tors. eta vs tors. theta energy: -12.360
Dist. restrs. and SS energy: 6.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -400.314002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.314002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.610454 (E_RNA)
where:
Base-Base interactions energy: -211.411
where: short stacking energy: -96.040
Base-Backbone interact. energy: -0.680
local terms energy: -188.519294
where:
bonds (distance) C4'-P energy: -35.614
bonds (distance) P-C4' energy: -62.917
flat angles C4'-P-C4' energy: -49.555
flat angles P-C4'-P energy: -29.521
tors. eta vs tors. theta energy: -10.913
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -683.400309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.400309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.868366 (E_RNA)
where:
Base-Base interactions energy: -361.575
where: short stacking energy: -215.571
Base-Backbone interact. energy: -1.551
local terms energy: -320.742491
where:
bonds (distance) C4'-P energy: -67.846
bonds (distance) P-C4' energy: -77.047
flat angles C4'-P-C4' energy: -70.496
flat angles P-C4'-P energy: -48.624
tors. eta vs tors. theta energy: -56.729
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -725.156452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.156452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.796157 (E_RNA)
where:
Base-Base interactions energy: -422.637
where: short stacking energy: -224.975
Base-Backbone interact. energy: -1.511
local terms energy: -301.648779
where:
bonds (distance) C4'-P energy: -64.286
bonds (distance) P-C4' energy: -74.487
flat angles C4'-P-C4' energy: -68.576
flat angles P-C4'-P energy: -37.252
tors. eta vs tors. theta energy: -57.048
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 3
Temperature: 1.000000
Total energy: -621.015321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.015321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.829787 (E_RNA)
where:
Base-Base interactions energy: -336.366
where: short stacking energy: -190.496
Base-Backbone interact. energy: -1.207
local terms energy: -284.256181
where:
bonds (distance) C4'-P energy: -64.946
bonds (distance) P-C4' energy: -62.522
flat angles C4'-P-C4' energy: -65.658
flat angles P-C4'-P energy: -45.083
tors. eta vs tors. theta energy: -46.046
Dist. restrs. and SS energy: 0.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 3
Temperature: 1.050000
Total energy: -549.682799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.682799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.722014 (E_RNA)
where:
Base-Base interactions energy: -289.220
where: short stacking energy: -172.151
Base-Backbone interact. energy: -2.620
local terms energy: -265.882122
where:
bonds (distance) C4'-P energy: -68.206
bonds (distance) P-C4' energy: -57.570
flat angles C4'-P-C4' energy: -62.740
flat angles P-C4'-P energy: -30.455
tors. eta vs tors. theta energy: -46.911
Dist. restrs. and SS energy: 8.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 3
Temperature: 1.100000
Total energy: -525.103700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.103700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.465197 (E_RNA)
where:
Base-Base interactions energy: -292.808
where: short stacking energy: -156.629
Base-Backbone interact. energy: -0.597
local terms energy: -232.060229
where:
bonds (distance) C4'-P energy: -63.643
bonds (distance) P-C4' energy: -62.559
flat angles C4'-P-C4' energy: -58.400
flat angles P-C4'-P energy: -32.262
tors. eta vs tors. theta energy: -15.197
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -534.000710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.000710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.124446 (E_RNA)
where:
Base-Base interactions energy: -268.855
where: short stacking energy: -143.670
Base-Backbone interact. energy: -0.285
local terms energy: -264.984710
where:
bonds (distance) C4'-P energy: -58.528
bonds (distance) P-C4' energy: -66.983
flat angles C4'-P-C4' energy: -71.809
flat angles P-C4'-P energy: -47.468
tors. eta vs tors. theta energy: -20.198
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 3
Temperature: 1.200000
Total energy: -437.580434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.580434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.676093 (E_RNA)
where:
Base-Base interactions energy: -214.300
where: short stacking energy: -103.247
Base-Backbone interact. energy: -0.681
local terms energy: -224.694815
where:
bonds (distance) C4'-P energy: -51.202
bonds (distance) P-C4' energy: -69.556
flat angles C4'-P-C4' energy: -54.481
flat angles P-C4'-P energy: -30.430
tors. eta vs tors. theta energy: -19.026
Dist. restrs. and SS energy: 2.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -416.106701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.106701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.131369 (E_RNA)
where:
Base-Base interactions energy: -194.533
where: short stacking energy: -92.901
Base-Backbone interact. energy: -2.212
local terms energy: -220.386593
where:
bonds (distance) C4'-P energy: -55.857
bonds (distance) P-C4' energy: -65.156
flat angles C4'-P-C4' energy: -53.982
flat angles P-C4'-P energy: -35.656
tors. eta vs tors. theta energy: -9.735
Dist. restrs. and SS energy: 1.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -406.066270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.066270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.479193 (E_RNA)
where:
Base-Base interactions energy: -222.193
where: short stacking energy: -113.423
Base-Backbone interact. energy: -1.002
local terms energy: -183.284693
where:
bonds (distance) C4'-P energy: -52.212
bonds (distance) P-C4' energy: -58.740
flat angles C4'-P-C4' energy: -43.569
flat angles P-C4'-P energy: -31.731
tors. eta vs tors. theta energy: 2.967
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -446.122870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.122870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.520567 (E_RNA)
where:
Base-Base interactions energy: -230.589
where: short stacking energy: -124.382
Base-Backbone interact. energy: -0.326
local terms energy: -215.605428
where:
bonds (distance) C4'-P energy: -45.752
bonds (distance) P-C4' energy: -64.190
flat angles C4'-P-C4' energy: -58.803
flat angles P-C4'-P energy: -36.614
tors. eta vs tors. theta energy: -10.247
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -771.832035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.832035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.111414 (E_RNA)
where:
Base-Base interactions energy: -449.526
where: short stacking energy: -240.789
Base-Backbone interact. energy: 0.874
local terms energy: -323.458974
where:
bonds (distance) C4'-P energy: -73.507
bonds (distance) P-C4' energy: -71.789
flat angles C4'-P-C4' energy: -75.223
flat angles P-C4'-P energy: -43.877
tors. eta vs tors. theta energy: -59.063
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 4
Temperature: 0.950000
Total energy: -679.116722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.116722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.508543 (E_RNA)
where:
Base-Base interactions energy: -389.614
where: short stacking energy: -198.987
Base-Backbone interact. energy: -0.886
local terms energy: -289.008242
where:
bonds (distance) C4'-P energy: -58.066
bonds (distance) P-C4' energy: -73.864
flat angles C4'-P-C4' energy: -65.323
flat angles P-C4'-P energy: -49.508
tors. eta vs tors. theta energy: -42.248
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -621.726501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.726501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.749292 (E_RNA)
where:
Base-Base interactions energy: -324.413
where: short stacking energy: -197.374
Base-Backbone interact. energy: -1.431
local terms energy: -296.905802
where:
bonds (distance) C4'-P energy: -68.074
bonds (distance) P-C4' energy: -78.116
flat angles C4'-P-C4' energy: -68.566
flat angles P-C4'-P energy: -39.412
tors. eta vs tors. theta energy: -42.738
Dist. restrs. and SS energy: 1.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -605.892213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.892213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.217573 (E_RNA)
where:
Base-Base interactions energy: -322.011
where: short stacking energy: -183.081
Base-Backbone interact. energy: -1.442
local terms energy: -284.764235
where:
bonds (distance) C4'-P energy: -65.447
bonds (distance) P-C4' energy: -71.574
flat angles C4'-P-C4' energy: -61.342
flat angles P-C4'-P energy: -50.800
tors. eta vs tors. theta energy: -35.601
Dist. restrs. and SS energy: 2.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 4
Temperature: 1.100000
Total energy: -556.846677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.846677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.183458 (E_RNA)
where:
Base-Base interactions energy: -290.455
where: short stacking energy: -165.773
Base-Backbone interact. energy: 1.103
local terms energy: -267.830622
where:
bonds (distance) C4'-P energy: -53.463
bonds (distance) P-C4' energy: -72.485
flat angles C4'-P-C4' energy: -67.044
flat angles P-C4'-P energy: -41.568
tors. eta vs tors. theta energy: -33.270
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 4
Temperature: 1.150000
Total energy: -559.672883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.672883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.990255 (E_RNA)
where:
Base-Base interactions energy: -319.474
where: short stacking energy: -150.090
Base-Backbone interact. energy: 0.157
local terms energy: -241.673175
where:
bonds (distance) C4'-P energy: -64.425
bonds (distance) P-C4' energy: -62.429
flat angles C4'-P-C4' energy: -60.407
flat angles P-C4'-P energy: -27.514
tors. eta vs tors. theta energy: -26.899
Dist. restrs. and SS energy: 1.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -486.034290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.034290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.920212 (E_RNA)
where:
Base-Base interactions energy: -249.667
where: short stacking energy: -136.079
Base-Backbone interact. energy: 0.270
local terms energy: -243.522863
where:
bonds (distance) C4'-P energy: -57.864
bonds (distance) P-C4' energy: -64.252
flat angles C4'-P-C4' energy: -61.589
flat angles P-C4'-P energy: -39.594
tors. eta vs tors. theta energy: -20.224
Dist. restrs. and SS energy: 6.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -455.281751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.281751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.005950 (E_RNA)
where:
Base-Base interactions energy: -229.134
where: short stacking energy: -124.008
Base-Backbone interact. energy: -0.949
local terms energy: -225.923281
where:
bonds (distance) C4'-P energy: -41.535
bonds (distance) P-C4' energy: -58.632
flat angles C4'-P-C4' energy: -62.026
flat angles P-C4'-P energy: -36.909
tors. eta vs tors. theta energy: -26.821
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -453.405104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.405104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.900408 (E_RNA)
where:
Base-Base interactions energy: -236.019
where: short stacking energy: -100.444
Base-Backbone interact. energy: 6.270
local terms energy: -224.151825
where:
bonds (distance) C4'-P energy: -65.482
bonds (distance) P-C4' energy: -57.705
flat angles C4'-P-C4' energy: -60.033
flat angles P-C4'-P energy: -36.236
tors. eta vs tors. theta energy: -4.696
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -427.398478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.398478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.727991 (E_RNA)
where:
Base-Base interactions energy: -225.891
where: short stacking energy: -107.989
Base-Backbone interact. energy: 5.218
local terms energy: -207.055079
where:
bonds (distance) C4'-P energy: -57.798
bonds (distance) P-C4' energy: -58.598
flat angles C4'-P-C4' energy: -54.047
flat angles P-C4'-P energy: -30.903
tors. eta vs tors. theta energy: -5.709
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -808.796692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.796692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.375827 (E_RNA)
where:
Base-Base interactions energy: -495.950
where: short stacking energy: -236.604
Base-Backbone interact. energy: -1.016
local terms energy: -312.410527
where:
bonds (distance) C4'-P energy: -65.471
bonds (distance) P-C4' energy: -67.718
flat angles C4'-P-C4' energy: -70.756
flat angles P-C4'-P energy: -47.121
tors. eta vs tors. theta energy: -61.345
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -726.161240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.161240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.470104 (E_RNA)
where:
Base-Base interactions energy: -414.456
where: short stacking energy: -217.950
Base-Backbone interact. energy: -0.839
local terms energy: -311.174950
where:
bonds (distance) C4'-P energy: -62.977
bonds (distance) P-C4' energy: -69.385
flat angles C4'-P-C4' energy: -67.640
flat angles P-C4'-P energy: -41.344
tors. eta vs tors. theta energy: -69.829
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -640.007820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.007820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.946828 (E_RNA)
where:
Base-Base interactions energy: -345.764
where: short stacking energy: -214.312
Base-Backbone interact. energy: 0.410
local terms energy: -296.592317
where:
bonds (distance) C4'-P energy: -66.237
bonds (distance) P-C4' energy: -67.940
flat angles C4'-P-C4' energy: -74.588
flat angles P-C4'-P energy: -41.054
tors. eta vs tors. theta energy: -46.773
Dist. restrs. and SS energy: 1.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -670.740147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.740147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.112627 (E_RNA)
where:
Base-Base interactions energy: -401.798
where: short stacking energy: -205.740
Base-Backbone interact. energy: 0.322
local terms energy: -269.636868
where:
bonds (distance) C4'-P energy: -55.320
bonds (distance) P-C4' energy: -56.394
flat angles C4'-P-C4' energy: -74.287
flat angles P-C4'-P energy: -38.530
tors. eta vs tors. theta energy: -45.106
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 5
Temperature: 1.100000
Total energy: -580.838387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.838387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.151486 (E_RNA)
where:
Base-Base interactions energy: -321.521
where: short stacking energy: -163.318
Base-Backbone interact. energy: 0.818
local terms energy: -260.448239
where:
bonds (distance) C4'-P energy: -57.561
bonds (distance) P-C4' energy: -61.956
flat angles C4'-P-C4' energy: -71.925
flat angles P-C4'-P energy: -30.937
tors. eta vs tors. theta energy: -38.069
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -557.636938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.636938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.698478 (E_RNA)
where:
Base-Base interactions energy: -322.329
where: short stacking energy: -163.137
Base-Backbone interact. energy: -4.020
local terms energy: -231.349229
where:
bonds (distance) C4'-P energy: -47.579
bonds (distance) P-C4' energy: -56.862
flat angles C4'-P-C4' energy: -61.621
flat angles P-C4'-P energy: -41.368
tors. eta vs tors. theta energy: -23.918
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -507.123117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.123117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.126910 (E_RNA)
where:
Base-Base interactions energy: -282.717
where: short stacking energy: -148.994
Base-Backbone interact. energy: -0.417
local terms energy: -223.993068
where:
bonds (distance) C4'-P energy: -54.305
bonds (distance) P-C4' energy: -50.595
flat angles C4'-P-C4' energy: -58.501
flat angles P-C4'-P energy: -31.877
tors. eta vs tors. theta energy: -28.714
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -484.470779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.470779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.024603 (E_RNA)
where:
Base-Base interactions energy: -245.746
where: short stacking energy: -119.752
Base-Backbone interact. energy: -2.429
local terms energy: -236.850142
where:
bonds (distance) C4'-P energy: -65.384
bonds (distance) P-C4' energy: -74.088
flat angles C4'-P-C4' energy: -45.997
flat angles P-C4'-P energy: -30.236
tors. eta vs tors. theta energy: -21.145
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -453.804541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.804541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.448654 (E_RNA)
where:
Base-Base interactions energy: -233.997
where: short stacking energy: -116.705
Base-Backbone interact. energy: 0.779
local terms energy: -221.231236
where:
bonds (distance) C4'-P energy: -55.285
bonds (distance) P-C4' energy: -65.890
flat angles C4'-P-C4' energy: -65.862
flat angles P-C4'-P energy: -29.498
tors. eta vs tors. theta energy: -4.696
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -432.150566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.150566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.427463 (E_RNA)
where:
Base-Base interactions energy: -240.243
where: short stacking energy: -110.768
Base-Backbone interact. energy: -1.999
local terms energy: -190.185495
where:
bonds (distance) C4'-P energy: -51.623
bonds (distance) P-C4' energy: -61.850
flat angles C4'-P-C4' energy: -47.284
flat angles P-C4'-P energy: -22.656
tors. eta vs tors. theta energy: -6.771
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -788.243689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.243689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.415591 (E_RNA)
where:
Base-Base interactions energy: -452.467
where: short stacking energy: -231.657
Base-Backbone interact. energy: -1.017
local terms energy: -334.931467
where:
bonds (distance) C4'-P energy: -81.824
bonds (distance) P-C4' energy: -69.583
flat angles C4'-P-C4' energy: -75.140
flat angles P-C4'-P energy: -44.763
tors. eta vs tors. theta energy: -63.621
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 6
Temperature: 0.950000
Total energy: -786.449710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.449710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.217581 (E_RNA)
where:
Base-Base interactions energy: -462.805
where: short stacking energy: -242.708
Base-Backbone interact. energy: -0.153
local terms energy: -327.260105
where:
bonds (distance) C4'-P energy: -70.429
bonds (distance) P-C4' energy: -70.035
flat angles C4'-P-C4' energy: -67.636
flat angles P-C4'-P energy: -53.921
tors. eta vs tors. theta energy: -65.239
Dist. restrs. and SS energy: 3.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -703.617103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.617103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.048430 (E_RNA)
where:
Base-Base interactions energy: -408.150
where: short stacking energy: -218.564
Base-Backbone interact. energy: -2.092
local terms energy: -293.806662
where:
bonds (distance) C4'-P energy: -74.150
bonds (distance) P-C4' energy: -63.598
flat angles C4'-P-C4' energy: -65.944
flat angles P-C4'-P energy: -38.588
tors. eta vs tors. theta energy: -51.527
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 6
Temperature: 1.050000
Total energy: -610.176735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.176735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.357754 (E_RNA)
where:
Base-Base interactions energy: -343.890
where: short stacking energy: -170.611
Base-Backbone interact. energy: 0.094
local terms energy: -266.561155
where:
bonds (distance) C4'-P energy: -71.915
bonds (distance) P-C4' energy: -73.165
flat angles C4'-P-C4' energy: -58.759
flat angles P-C4'-P energy: -37.757
tors. eta vs tors. theta energy: -24.965
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -607.870446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.870446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.799761 (E_RNA)
where:
Base-Base interactions energy: -351.208
where: short stacking energy: -178.952
Base-Backbone interact. energy: -4.005
local terms energy: -253.587547
where:
bonds (distance) C4'-P energy: -67.487
bonds (distance) P-C4' energy: -64.797
flat angles C4'-P-C4' energy: -62.476
flat angles P-C4'-P energy: -21.922
tors. eta vs tors. theta energy: -36.906
Dist. restrs. and SS energy: 0.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -550.648472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.648472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.152767 (E_RNA)
where:
Base-Base interactions energy: -289.438
where: short stacking energy: -149.919
Base-Backbone interact. energy: -0.782
local terms energy: -263.933636
where:
bonds (distance) C4'-P energy: -62.397
bonds (distance) P-C4' energy: -68.621
flat angles C4'-P-C4' energy: -64.347
flat angles P-C4'-P energy: -45.999
tors. eta vs tors. theta energy: -22.571
Dist. restrs. and SS energy: 3.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -502.939078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.939078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.208169 (E_RNA)
where:
Base-Base interactions energy: -270.487
where: short stacking energy: -130.132
Base-Backbone interact. energy: -3.545
local terms energy: -229.175906
where:
bonds (distance) C4'-P energy: -53.050
bonds (distance) P-C4' energy: -63.244
flat angles C4'-P-C4' energy: -63.022
flat angles P-C4'-P energy: -39.505
tors. eta vs tors. theta energy: -10.355
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -529.016615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.016615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.452230 (E_RNA)
where:
Base-Base interactions energy: -278.068
where: short stacking energy: -137.472
Base-Backbone interact. energy: -1.053
local terms energy: -250.330548
where:
bonds (distance) C4'-P energy: -62.044
bonds (distance) P-C4' energy: -67.552
flat angles C4'-P-C4' energy: -61.990
flat angles P-C4'-P energy: -33.561
tors. eta vs tors. theta energy: -25.184
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -463.653718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.653718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.007319 (E_RNA)
where:
Base-Base interactions energy: -247.388
where: short stacking energy: -118.528
Base-Backbone interact. energy: -1.496
local terms energy: -215.122979
where:
bonds (distance) C4'-P energy: -64.565
bonds (distance) P-C4' energy: -55.393
flat angles C4'-P-C4' energy: -50.291
flat angles P-C4'-P energy: -40.293
tors. eta vs tors. theta energy: -4.581
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -472.283253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.283253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.017311 (E_RNA)
where:
Base-Base interactions energy: -255.139
where: short stacking energy: -117.662
Base-Backbone interact. energy: 1.558
local terms energy: -219.436969
where:
bonds (distance) C4'-P energy: -55.189
bonds (distance) P-C4' energy: -56.423
flat angles C4'-P-C4' energy: -49.560
flat angles P-C4'-P energy: -37.159
tors. eta vs tors. theta energy: -21.105
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -836.932876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.932876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.185671 (E_RNA)
where:
Base-Base interactions energy: -511.470
where: short stacking energy: -252.745
Base-Backbone interact. energy: -0.939
local terms energy: -324.776966
where:
bonds (distance) C4'-P energy: -64.610
bonds (distance) P-C4' energy: -64.952
flat angles C4'-P-C4' energy: -77.340
flat angles P-C4'-P energy: -42.336
tors. eta vs tors. theta energy: -75.539
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 7
Temperature: 0.950000
Total energy: -813.220363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.220363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.486323 (E_RNA)
where:
Base-Base interactions energy: -503.133
where: short stacking energy: -235.415
Base-Backbone interact. energy: -1.045
local terms energy: -309.308175
where:
bonds (distance) C4'-P energy: -67.300
bonds (distance) P-C4' energy: -65.318
flat angles C4'-P-C4' energy: -71.509
flat angles P-C4'-P energy: -43.147
tors. eta vs tors. theta energy: -62.034
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -732.345151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.345151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.559022 (E_RNA)
where:
Base-Base interactions energy: -436.951
where: short stacking energy: -202.050
Base-Backbone interact. energy: -2.183
local terms energy: -293.424622
where:
bonds (distance) C4'-P energy: -69.498
bonds (distance) P-C4' energy: -74.500
flat angles C4'-P-C4' energy: -67.238
flat angles P-C4'-P energy: -44.215
tors. eta vs tors. theta energy: -37.974
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -684.689945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.689945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.471320 (E_RNA)
where:
Base-Base interactions energy: -389.280
where: short stacking energy: -206.429
Base-Backbone interact. energy: -0.110
local terms energy: -296.081034
where:
bonds (distance) C4'-P energy: -65.910
bonds (distance) P-C4' energy: -72.586
flat angles C4'-P-C4' energy: -62.119
flat angles P-C4'-P energy: -40.290
tors. eta vs tors. theta energy: -55.176
Dist. restrs. and SS energy: 0.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -594.938858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.938858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.714724 (E_RNA)
where:
Base-Base interactions energy: -357.557
where: short stacking energy: -168.252
Base-Backbone interact. energy: -0.289
local terms energy: -237.868395
where:
bonds (distance) C4'-P energy: -50.666
bonds (distance) P-C4' energy: -53.459
flat angles C4'-P-C4' energy: -61.250
flat angles P-C4'-P energy: -43.056
tors. eta vs tors. theta energy: -29.436
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -582.949694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.949694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.732502 (E_RNA)
where:
Base-Base interactions energy: -335.832
where: short stacking energy: -143.707
Base-Backbone interact. energy: -2.068
local terms energy: -245.833017
where:
bonds (distance) C4'-P energy: -69.154
bonds (distance) P-C4' energy: -53.715
flat angles C4'-P-C4' energy: -69.292
flat angles P-C4'-P energy: -34.678
tors. eta vs tors. theta energy: -18.993
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -522.751620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.751620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.009974 (E_RNA)
where:
Base-Base interactions energy: -288.000
where: short stacking energy: -153.711
Base-Backbone interact. energy: -0.688
local terms energy: -234.322578
where:
bonds (distance) C4'-P energy: -54.039
bonds (distance) P-C4' energy: -65.439
flat angles C4'-P-C4' energy: -60.127
flat angles P-C4'-P energy: -31.007
tors. eta vs tors. theta energy: -23.711
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -465.446580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.446580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.616738 (E_RNA)
where:
Base-Base interactions energy: -244.865
where: short stacking energy: -123.991
Base-Backbone interact. energy: -0.559
local terms energy: -220.192386
where:
bonds (distance) C4'-P energy: -67.270
bonds (distance) P-C4' energy: -58.014
flat angles C4'-P-C4' energy: -61.736
flat angles P-C4'-P energy: -25.750
tors. eta vs tors. theta energy: -7.423
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -474.722372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.722372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.770870 (E_RNA)
where:
Base-Base interactions energy: -237.365
where: short stacking energy: -130.867
Base-Backbone interact. energy: 0.047
local terms energy: -238.452599
where:
bonds (distance) C4'-P energy: -71.485
bonds (distance) P-C4' energy: -57.464
flat angles C4'-P-C4' energy: -58.538
flat angles P-C4'-P energy: -24.928
tors. eta vs tors. theta energy: -26.037
Dist. restrs. and SS energy: 1.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -469.776001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.776001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.210878 (E_RNA)
where:
Base-Base interactions energy: -256.273
where: short stacking energy: -119.595
Base-Backbone interact. energy: 0.196
local terms energy: -214.134023
where:
bonds (distance) C4'-P energy: -47.977
bonds (distance) P-C4' energy: -68.656
flat angles C4'-P-C4' energy: -58.309
flat angles P-C4'-P energy: -32.558
tors. eta vs tors. theta energy: -6.635
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -898.362770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.362770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.779551 (E_RNA)
where:
Base-Base interactions energy: -569.297
where: short stacking energy: -282.234
Base-Backbone interact. energy: -0.214
local terms energy: -329.268477
where:
bonds (distance) C4'-P energy: -71.096
bonds (distance) P-C4' energy: -67.244
flat angles C4'-P-C4' energy: -72.605
flat angles P-C4'-P energy: -44.741
tors. eta vs tors. theta energy: -73.582
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -806.318795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.318795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.362219 (E_RNA)
where:
Base-Base interactions energy: -507.175
where: short stacking energy: -232.555
Base-Backbone interact. energy: -1.801
local terms energy: -297.386601
where:
bonds (distance) C4'-P energy: -64.108
bonds (distance) P-C4' energy: -57.085
flat angles C4'-P-C4' energy: -80.524
flat angles P-C4'-P energy: -40.608
tors. eta vs tors. theta energy: -55.062
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 8
Temperature: 1.000000
Total energy: -745.601074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.601074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.161463 (E_RNA)
where:
Base-Base interactions energy: -438.934
where: short stacking energy: -223.194
Base-Backbone interact. energy: -2.580
local terms energy: -304.647778
where:
bonds (distance) C4'-P energy: -72.230
bonds (distance) P-C4' energy: -63.388
flat angles C4'-P-C4' energy: -72.856
flat angles P-C4'-P energy: -44.339
tors. eta vs tors. theta energy: -51.834
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -671.466358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.466358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.890865 (E_RNA)
where:
Base-Base interactions energy: -365.801
where: short stacking energy: -198.444
Base-Backbone interact. energy: -0.418
local terms energy: -305.671274
where:
bonds (distance) C4'-P energy: -71.295
bonds (distance) P-C4' energy: -75.702
flat angles C4'-P-C4' energy: -69.612
flat angles P-C4'-P energy: -44.213
tors. eta vs tors. theta energy: -44.849
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -551.288458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.288458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.904460 (E_RNA)
where:
Base-Base interactions energy: -294.076
where: short stacking energy: -167.387
Base-Backbone interact. energy: -0.360
local terms energy: -257.468644
where:
bonds (distance) C4'-P energy: -59.768
bonds (distance) P-C4' energy: -66.175
flat angles C4'-P-C4' energy: -64.640
flat angles P-C4'-P energy: -33.580
tors. eta vs tors. theta energy: -33.305
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -516.786097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.786097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.025569 (E_RNA)
where:
Base-Base interactions energy: -270.839
where: short stacking energy: -147.292
Base-Backbone interact. energy: -2.152
local terms energy: -247.034800
where:
bonds (distance) C4'-P energy: -62.051
bonds (distance) P-C4' energy: -70.355
flat angles C4'-P-C4' energy: -48.591
flat angles P-C4'-P energy: -42.905
tors. eta vs tors. theta energy: -23.133
Dist. restrs. and SS energy: 3.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -523.623835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.623835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.204717 (E_RNA)
where:
Base-Base interactions energy: -266.829
where: short stacking energy: -141.094
Base-Backbone interact. energy: -0.675
local terms energy: -256.700815
where:
bonds (distance) C4'-P energy: -66.268
bonds (distance) P-C4' energy: -66.730
flat angles C4'-P-C4' energy: -52.576
flat angles P-C4'-P energy: -40.745
tors. eta vs tors. theta energy: -30.382
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -483.299325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.299325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.769013 (E_RNA)
where:
Base-Base interactions energy: -272.057
where: short stacking energy: -144.411
Base-Backbone interact. energy: -0.506
local terms energy: -211.205946
where:
bonds (distance) C4'-P energy: -59.443
bonds (distance) P-C4' energy: -46.800
flat angles C4'-P-C4' energy: -51.066
flat angles P-C4'-P energy: -35.902
tors. eta vs tors. theta energy: -17.996
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -460.982977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.982977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.535451 (E_RNA)
where:
Base-Base interactions energy: -235.255
where: short stacking energy: -123.051
Base-Backbone interact. energy: 0.012
local terms energy: -226.292704
where:
bonds (distance) C4'-P energy: -74.856
bonds (distance) P-C4' energy: -68.300
flat angles C4'-P-C4' energy: -37.469
flat angles P-C4'-P energy: -32.719
tors. eta vs tors. theta energy: -12.949
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -423.414571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.414571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.654718 (E_RNA)
where:
Base-Base interactions energy: -227.929
where: short stacking energy: -96.081
Base-Backbone interact. energy: 0.218
local terms energy: -195.942935
where:
bonds (distance) C4'-P energy: -53.531
bonds (distance) P-C4' energy: -55.627
flat angles C4'-P-C4' energy: -55.155
flat angles P-C4'-P energy: -33.907
tors. eta vs tors. theta energy: 2.278
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -885.058306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.058306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.093180 (E_RNA)
where:
Base-Base interactions energy: -565.622
where: short stacking energy: -259.990
Base-Backbone interact. energy: -1.526
local terms energy: -318.945522
where:
bonds (distance) C4'-P energy: -65.375
bonds (distance) P-C4' energy: -69.989
flat angles C4'-P-C4' energy: -66.031
flat angles P-C4'-P energy: -44.410
tors. eta vs tors. theta energy: -73.140
Dist. restrs. and SS energy: 1.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 9
Temperature: 0.950000
Total energy: -804.785048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.785048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.260524 (E_RNA)
where:
Base-Base interactions energy: -497.262
where: short stacking energy: -241.202
Base-Backbone interact. energy: 0.722
local terms energy: -308.721095
where:
bonds (distance) C4'-P energy: -70.423
bonds (distance) P-C4' energy: -64.899
flat angles C4'-P-C4' energy: -71.704
flat angles P-C4'-P energy: -38.859
tors. eta vs tors. theta energy: -62.836
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -760.406073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.406073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.763362 (E_RNA)
where:
Base-Base interactions energy: -472.013
where: short stacking energy: -227.359
Base-Backbone interact. energy: -0.622
local terms energy: -288.129064
where:
bonds (distance) C4'-P energy: -59.238
bonds (distance) P-C4' energy: -66.752
flat angles C4'-P-C4' energy: -62.829
flat angles P-C4'-P energy: -46.595
tors. eta vs tors. theta energy: -52.716
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -684.060973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.060973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.464211 (E_RNA)
where:
Base-Base interactions energy: -405.429
where: short stacking energy: -207.305
Base-Backbone interact. energy: 0.262
local terms energy: -279.296612
where:
bonds (distance) C4'-P energy: -61.533
bonds (distance) P-C4' energy: -66.914
flat angles C4'-P-C4' energy: -54.130
flat angles P-C4'-P energy: -46.785
tors. eta vs tors. theta energy: -49.935
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -601.633204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.633204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.702379 (E_RNA)
where:
Base-Base interactions energy: -365.844
where: short stacking energy: -165.878
Base-Backbone interact. energy: 0.194
local terms energy: -236.052730
where:
bonds (distance) C4'-P energy: -62.394
bonds (distance) P-C4' energy: -62.191
flat angles C4'-P-C4' energy: -58.465
flat angles P-C4'-P energy: -37.136
tors. eta vs tors. theta energy: -15.867
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -556.368292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.368292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.566518 (E_RNA)
where:
Base-Base interactions energy: -299.290
where: short stacking energy: -164.373
Base-Backbone interact. energy: -1.326
local terms energy: -255.950379
where:
bonds (distance) C4'-P energy: -67.456
bonds (distance) P-C4' energy: -66.272
flat angles C4'-P-C4' energy: -62.514
flat angles P-C4'-P energy: -34.730
tors. eta vs tors. theta energy: -24.978
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -508.593626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.593626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.219210 (E_RNA)
where:
Base-Base interactions energy: -259.760
where: short stacking energy: -141.764
Base-Backbone interact. energy: -0.138
local terms energy: -249.321174
where:
bonds (distance) C4'-P energy: -52.700
bonds (distance) P-C4' energy: -62.266
flat angles C4'-P-C4' energy: -62.052
flat angles P-C4'-P energy: -52.894
tors. eta vs tors. theta energy: -19.409
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -488.528114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.528114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.774141 (E_RNA)
where:
Base-Base interactions energy: -274.820
where: short stacking energy: -122.838
Base-Backbone interact. energy: -1.989
local terms energy: -211.965337
where:
bonds (distance) C4'-P energy: -48.923
bonds (distance) P-C4' energy: -61.153
flat angles C4'-P-C4' energy: -62.710
flat angles P-C4'-P energy: -27.873
tors. eta vs tors. theta energy: -11.306
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -469.431345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.431345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.034845 (E_RNA)
where:
Base-Base interactions energy: -240.041
where: short stacking energy: -130.738
Base-Backbone interact. energy: -0.053
local terms energy: -229.941568
where:
bonds (distance) C4'-P energy: -56.605
bonds (distance) P-C4' energy: -71.973
flat angles C4'-P-C4' energy: -52.582
flat angles P-C4'-P energy: -32.798
tors. eta vs tors. theta energy: -15.984
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -435.460965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.460965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.658720 (E_RNA)
where:
Base-Base interactions energy: -228.279
where: short stacking energy: -106.825
Base-Backbone interact. energy: -0.151
local terms energy: -207.229137
where:
bonds (distance) C4'-P energy: -59.230
bonds (distance) P-C4' energy: -64.462
flat angles C4'-P-C4' energy: -55.149
flat angles P-C4'-P energy: -24.731
tors. eta vs tors. theta energy: -3.656
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -890.130666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.130666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.448263 (E_RNA)
where:
Base-Base interactions energy: -561.054
where: short stacking energy: -289.729
Base-Backbone interact. energy: -0.897
local terms energy: -328.498097
where:
bonds (distance) C4'-P energy: -63.827
bonds (distance) P-C4' energy: -72.565
flat angles C4'-P-C4' energy: -70.532
flat angles P-C4'-P energy: -48.334
tors. eta vs tors. theta energy: -73.241
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -885.865819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.865819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.235517 (E_RNA)
where:
Base-Base interactions energy: -540.162
where: short stacking energy: -266.541
Base-Backbone interact. energy: -0.062
local terms energy: -346.012080
where:
bonds (distance) C4'-P energy: -67.091
bonds (distance) P-C4' energy: -72.911
flat angles C4'-P-C4' energy: -81.882
flat angles P-C4'-P energy: -48.024
tors. eta vs tors. theta energy: -76.103
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -730.521303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.521303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.579859 (E_RNA)
where:
Base-Base interactions energy: -407.272
where: short stacking energy: -205.053
Base-Backbone interact. energy: -1.082
local terms energy: -322.225373
where:
bonds (distance) C4'-P energy: -71.701
bonds (distance) P-C4' energy: -68.773
flat angles C4'-P-C4' energy: -79.164
flat angles P-C4'-P energy: -43.807
tors. eta vs tors. theta energy: -58.781
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -723.897274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.897274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.045466 (E_RNA)
where:
Base-Base interactions energy: -435.528
where: short stacking energy: -205.834
Base-Backbone interact. energy: -0.590
local terms energy: -287.927755
where:
bonds (distance) C4'-P energy: -65.844
bonds (distance) P-C4' energy: -62.229
flat angles C4'-P-C4' energy: -60.487
flat angles P-C4'-P energy: -47.447
tors. eta vs tors. theta energy: -51.921
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -623.064166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.064166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.645279 (E_RNA)
where:
Base-Base interactions energy: -365.076
where: short stacking energy: -158.741
Base-Backbone interact. energy: -1.271
local terms energy: -257.298337
where:
bonds (distance) C4'-P energy: -51.278
bonds (distance) P-C4' energy: -71.763
flat angles C4'-P-C4' energy: -64.308
flat angles P-C4'-P energy: -47.730
tors. eta vs tors. theta energy: -22.219
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -571.560522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.560522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.153704 (E_RNA)
where:
Base-Base interactions energy: -326.309
where: short stacking energy: -143.078
Base-Backbone interact. energy: 0.228
local terms energy: -246.073588
where:
bonds (distance) C4'-P energy: -59.188
bonds (distance) P-C4' energy: -68.035
flat angles C4'-P-C4' energy: -58.282
flat angles P-C4'-P energy: -41.783
tors. eta vs tors. theta energy: -18.785
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -516.330864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.330864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.395712 (E_RNA)
where:
Base-Base interactions energy: -294.308
where: short stacking energy: -162.680
Base-Backbone interact. energy: -1.593
local terms energy: -220.494014
where:
bonds (distance) C4'-P energy: -54.358
bonds (distance) P-C4' energy: -60.467
flat angles C4'-P-C4' energy: -55.898
flat angles P-C4'-P energy: -35.656
tors. eta vs tors. theta energy: -14.115
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -504.318919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.318919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.689748 (E_RNA)
where:
Base-Base interactions energy: -279.095
where: short stacking energy: -155.136
Base-Backbone interact. energy: -0.985
local terms energy: -226.609497
where:
bonds (distance) C4'-P energy: -73.567
bonds (distance) P-C4' energy: -43.994
flat angles C4'-P-C4' energy: -44.056
flat angles P-C4'-P energy: -41.410
tors. eta vs tors. theta energy: -23.583
Dist. restrs. and SS energy: 2.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 10
Temperature: 1.300000
Total energy: -445.652286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.652286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.986378 (E_RNA)
where:
Base-Base interactions energy: -226.674
where: short stacking energy: -114.848
Base-Backbone interact. energy: 1.826
local terms energy: -221.137752
where:
bonds (distance) C4'-P energy: -65.198
bonds (distance) P-C4' energy: -66.820
flat angles C4'-P-C4' energy: -43.383
flat angles P-C4'-P energy: -29.339
tors. eta vs tors. theta energy: -16.397
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -431.091959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.091959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.235969 (E_RNA)
where:
Base-Base interactions energy: -240.318
where: short stacking energy: -114.231
Base-Backbone interact. energy: 1.131
local terms energy: -192.048082
where:
bonds (distance) C4'-P energy: -49.231
bonds (distance) P-C4' energy: -63.688
flat angles C4'-P-C4' energy: -51.332
flat angles P-C4'-P energy: -32.363
tors. eta vs tors. theta energy: 4.566
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -878.168835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.168835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.303083 (E_RNA)
where:
Base-Base interactions energy: -558.542
where: short stacking energy: -272.300
Base-Backbone interact. energy: -0.886
local terms energy: -318.875167
where:
bonds (distance) C4'-P energy: -70.202
bonds (distance) P-C4' energy: -63.635
flat angles C4'-P-C4' energy: -64.540
flat angles P-C4'-P energy: -50.020
tors. eta vs tors. theta energy: -70.478
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -855.061607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.061607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.258021 (E_RNA)
where:
Base-Base interactions energy: -517.694
where: short stacking energy: -265.395
Base-Backbone interact. energy: -0.208
local terms energy: -337.356352
where:
bonds (distance) C4'-P energy: -69.387
bonds (distance) P-C4' energy: -70.707
flat angles C4'-P-C4' energy: -67.235
flat angles P-C4'-P energy: -44.513
tors. eta vs tors. theta energy: -85.515
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -739.201843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.201843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.351389 (E_RNA)
where:
Base-Base interactions energy: -424.464
where: short stacking energy: -223.722
Base-Backbone interact. energy: -0.871
local terms energy: -314.016761
where:
bonds (distance) C4'-P energy: -63.433
bonds (distance) P-C4' energy: -68.171
flat angles C4'-P-C4' energy: -72.136
flat angles P-C4'-P energy: -50.847
tors. eta vs tors. theta energy: -59.430
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -687.009187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.009187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.511695 (E_RNA)
where:
Base-Base interactions energy: -411.717
where: short stacking energy: -190.595
Base-Backbone interact. energy: -0.896
local terms energy: -276.898278
where:
bonds (distance) C4'-P energy: -67.778
bonds (distance) P-C4' energy: -64.832
flat angles C4'-P-C4' energy: -60.409
flat angles P-C4'-P energy: -39.643
tors. eta vs tors. theta energy: -44.237
Dist. restrs. and SS energy: 2.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -597.932405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.932405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.300420 (E_RNA)
where:
Base-Base interactions energy: -352.977
where: short stacking energy: -157.983
Base-Backbone interact. energy: 1.001
local terms energy: -246.324007
where:
bonds (distance) C4'-P energy: -68.107
bonds (distance) P-C4' energy: -55.399
flat angles C4'-P-C4' energy: -61.180
flat angles P-C4'-P energy: -45.268
tors. eta vs tors. theta energy: -16.370
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -571.558349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.558349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.790303 (E_RNA)
where:
Base-Base interactions energy: -319.982
where: short stacking energy: -172.872
Base-Backbone interact. energy: -1.496
local terms energy: -250.312180
where:
bonds (distance) C4'-P energy: -66.631
bonds (distance) P-C4' energy: -58.538
flat angles C4'-P-C4' energy: -58.066
flat angles P-C4'-P energy: -30.474
tors. eta vs tors. theta energy: -36.603
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -528.727724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.727724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.087143 (E_RNA)
where:
Base-Base interactions energy: -271.520
where: short stacking energy: -112.422
Base-Backbone interact. energy: -0.035
local terms energy: -257.531574
where:
bonds (distance) C4'-P energy: -59.698
bonds (distance) P-C4' energy: -60.206
flat angles C4'-P-C4' energy: -53.735
flat angles P-C4'-P energy: -53.725
tors. eta vs tors. theta energy: -30.168
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -471.977595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.977595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.085045 (E_RNA)
where:
Base-Base interactions energy: -247.758
where: short stacking energy: -125.634
Base-Backbone interact. energy: -2.645
local terms energy: -221.681445
where:
bonds (distance) C4'-P energy: -60.957
bonds (distance) P-C4' energy: -58.589
flat angles C4'-P-C4' energy: -55.032
flat angles P-C4'-P energy: -34.737
tors. eta vs tors. theta energy: -12.367
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -487.690617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.690617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.389014 (E_RNA)
where:
Base-Base interactions energy: -270.769
where: short stacking energy: -132.987
Base-Backbone interact. energy: -0.071
local terms energy: -217.548771
where:
bonds (distance) C4'-P energy: -58.501
bonds (distance) P-C4' energy: -62.139
flat angles C4'-P-C4' energy: -42.576
flat angles P-C4'-P energy: -30.719
tors. eta vs tors. theta energy: -23.614
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -428.393609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.393609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.516334 (E_RNA)
where:
Base-Base interactions energy: -238.946
where: short stacking energy: -114.716
Base-Backbone interact. energy: 1.103
local terms energy: -190.673281
where:
bonds (distance) C4'-P energy: -48.493
bonds (distance) P-C4' energy: -56.329
flat angles C4'-P-C4' energy: -51.789
flat angles P-C4'-P energy: -31.903
tors. eta vs tors. theta energy: -2.160
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -897.962216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.962216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.061300 (E_RNA)
where:
Base-Base interactions energy: -570.291
where: short stacking energy: -267.307
Base-Backbone interact. energy: 0.612
local terms energy: -328.382336
where:
bonds (distance) C4'-P energy: -65.634
bonds (distance) P-C4' energy: -73.848
flat angles C4'-P-C4' energy: -66.817
flat angles P-C4'-P energy: -47.096
tors. eta vs tors. theta energy: -74.987
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -881.173407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.173407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.523694 (E_RNA)
where:
Base-Base interactions energy: -539.191
where: short stacking energy: -286.906
Base-Backbone interact. energy: -2.093
local terms energy: -340.240320
where:
bonds (distance) C4'-P energy: -57.279
bonds (distance) P-C4' energy: -71.816
flat angles C4'-P-C4' energy: -73.607
flat angles P-C4'-P energy: -49.711
tors. eta vs tors. theta energy: -87.828
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -740.157915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.157915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.717280 (E_RNA)
where:
Base-Base interactions energy: -427.566
where: short stacking energy: -227.365
Base-Backbone interact. energy: -1.077
local terms energy: -312.073767
where:
bonds (distance) C4'-P energy: -68.633
bonds (distance) P-C4' energy: -63.121
flat angles C4'-P-C4' energy: -69.370
flat angles P-C4'-P energy: -44.961
tors. eta vs tors. theta energy: -65.988
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -709.083067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.083067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.476093 (E_RNA)
where:
Base-Base interactions energy: -432.945
where: short stacking energy: -220.807
Base-Backbone interact. energy: -0.635
local terms energy: -275.896107
where:
bonds (distance) C4'-P energy: -64.531
bonds (distance) P-C4' energy: -63.262
flat angles C4'-P-C4' energy: -60.981
flat angles P-C4'-P energy: -33.510
tors. eta vs tors. theta energy: -53.613
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -642.837788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.837788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.206115 (E_RNA)
where:
Base-Base interactions energy: -375.667
where: short stacking energy: -173.630
Base-Backbone interact. energy: -1.184
local terms energy: -266.354627
where:
bonds (distance) C4'-P energy: -56.646
bonds (distance) P-C4' energy: -69.030
flat angles C4'-P-C4' energy: -64.216
flat angles P-C4'-P energy: -36.742
tors. eta vs tors. theta energy: -39.721
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -539.199609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.199609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.244790 (E_RNA)
where:
Base-Base interactions energy: -279.380
where: short stacking energy: -125.684
Base-Backbone interact. energy: -1.187
local terms energy: -258.678158
where:
bonds (distance) C4'-P energy: -62.977
bonds (distance) P-C4' energy: -66.337
flat angles C4'-P-C4' energy: -66.859
flat angles P-C4'-P energy: -47.176
tors. eta vs tors. theta energy: -15.329
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -510.104441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.104441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.651963 (E_RNA)
where:
Base-Base interactions energy: -278.658
where: short stacking energy: -141.112
Base-Backbone interact. energy: -2.297
local terms energy: -229.697192
where:
bonds (distance) C4'-P energy: -61.345
bonds (distance) P-C4' energy: -62.572
flat angles C4'-P-C4' energy: -61.863
flat angles P-C4'-P energy: -23.981
tors. eta vs tors. theta energy: -19.937
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -514.630461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.630461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.211244 (E_RNA)
where:
Base-Base interactions energy: -280.512
where: short stacking energy: -148.528
Base-Backbone interact. energy: 1.780
local terms energy: -236.479081
where:
bonds (distance) C4'-P energy: -66.547
bonds (distance) P-C4' energy: -58.160
flat angles C4'-P-C4' energy: -56.921
flat angles P-C4'-P energy: -32.745
tors. eta vs tors. theta energy: -22.106
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -451.150166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.150166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.430655 (E_RNA)
where:
Base-Base interactions energy: -236.851
where: short stacking energy: -111.724
Base-Backbone interact. energy: -0.374
local terms energy: -214.205597
where:
bonds (distance) C4'-P energy: -62.642
bonds (distance) P-C4' energy: -70.328
flat angles C4'-P-C4' energy: -45.154
flat angles P-C4'-P energy: -34.886
tors. eta vs tors. theta energy: -1.196
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -454.300136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.300136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.441278 (E_RNA)
where:
Base-Base interactions energy: -247.285
where: short stacking energy: -110.333
Base-Backbone interact. energy: -0.521
local terms energy: -206.635595
where:
bonds (distance) C4'-P energy: -48.355
bonds (distance) P-C4' energy: -58.543
flat angles C4'-P-C4' energy: -56.328
flat angles P-C4'-P energy: -26.151
tors. eta vs tors. theta energy: -17.259
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -891.673516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.673516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.156088 (E_RNA)
where:
Base-Base interactions energy: -578.072
where: short stacking energy: -270.405
Base-Backbone interact. energy: -0.301
local terms energy: -313.782968
where:
bonds (distance) C4'-P energy: -67.365
bonds (distance) P-C4' energy: -63.618
flat angles C4'-P-C4' energy: -73.959
flat angles P-C4'-P energy: -44.168
tors. eta vs tors. theta energy: -64.673
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -870.058253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.058253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.191610 (E_RNA)
where:
Base-Base interactions energy: -542.580
where: short stacking energy: -255.210
Base-Backbone interact. energy: 0.961
local terms energy: -328.572304
where:
bonds (distance) C4'-P energy: -77.554
bonds (distance) P-C4' energy: -65.978
flat angles C4'-P-C4' energy: -69.104
flat angles P-C4'-P energy: -54.009
tors. eta vs tors. theta energy: -61.928
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -769.504128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.504128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.625103 (E_RNA)
where:
Base-Base interactions energy: -484.947
where: short stacking energy: -222.264
Base-Backbone interact. energy: -2.638
local terms energy: -282.040451
where:
bonds (distance) C4'-P energy: -68.866
bonds (distance) P-C4' energy: -58.962
flat angles C4'-P-C4' energy: -57.456
flat angles P-C4'-P energy: -44.264
tors. eta vs tors. theta energy: -52.492
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -705.796706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.796706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.371974 (E_RNA)
where:
Base-Base interactions energy: -418.452
where: short stacking energy: -217.462
Base-Backbone interact. energy: -1.009
local terms energy: -286.911835
where:
bonds (distance) C4'-P energy: -61.291
bonds (distance) P-C4' energy: -67.792
flat angles C4'-P-C4' energy: -67.462
flat angles P-C4'-P energy: -39.960
tors. eta vs tors. theta energy: -50.407
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -600.861926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.861926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.299186 (E_RNA)
where:
Base-Base interactions energy: -362.070
where: short stacking energy: -169.404
Base-Backbone interact. energy: -1.224
local terms energy: -238.005783
where:
bonds (distance) C4'-P energy: -54.929
bonds (distance) P-C4' energy: -63.053
flat angles C4'-P-C4' energy: -58.757
flat angles P-C4'-P energy: -33.779
tors. eta vs tors. theta energy: -27.488
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -601.519708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.519708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.796173 (E_RNA)
where:
Base-Base interactions energy: -355.994
where: short stacking energy: -198.268
Base-Backbone interact. energy: 1.494
local terms energy: -247.296206
where:
bonds (distance) C4'-P energy: -54.139
bonds (distance) P-C4' energy: -54.701
flat angles C4'-P-C4' energy: -59.742
flat angles P-C4'-P energy: -35.042
tors. eta vs tors. theta energy: -43.672
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -525.525999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.525999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.094066 (E_RNA)
where:
Base-Base interactions energy: -288.962
where: short stacking energy: -133.199
Base-Backbone interact. energy: -0.957
local terms energy: -236.175695
where:
bonds (distance) C4'-P energy: -61.289
bonds (distance) P-C4' energy: -56.209
flat angles C4'-P-C4' energy: -56.754
flat angles P-C4'-P energy: -37.300
tors. eta vs tors. theta energy: -24.623
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -521.024893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.024893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.210115 (E_RNA)
where:
Base-Base interactions energy: -297.396
where: short stacking energy: -152.118
Base-Backbone interact. energy: -1.915
local terms energy: -221.899104
where:
bonds (distance) C4'-P energy: -48.485
bonds (distance) P-C4' energy: -56.715
flat angles C4'-P-C4' energy: -62.971
flat angles P-C4'-P energy: -35.508
tors. eta vs tors. theta energy: -18.220
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -440.140447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.140447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.639082 (E_RNA)
where:
Base-Base interactions energy: -246.542
where: short stacking energy: -113.298
Base-Backbone interact. energy: -1.343
local terms energy: -192.754409
where:
bonds (distance) C4'-P energy: -60.440
bonds (distance) P-C4' energy: -63.314
flat angles C4'-P-C4' energy: -43.724
flat angles P-C4'-P energy: -25.660
tors. eta vs tors. theta energy: 0.384
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -427.908260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.908260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.178042 (E_RNA)
where:
Base-Base interactions energy: -228.810
where: short stacking energy: -116.650
Base-Backbone interact. energy: -2.893
local terms energy: -196.475202
where:
bonds (distance) C4'-P energy: -43.903
bonds (distance) P-C4' energy: -66.424
flat angles C4'-P-C4' energy: -51.589
flat angles P-C4'-P energy: -24.305
tors. eta vs tors. theta energy: -10.254
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -916.802184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.802184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.809882 (E_RNA)
where:
Base-Base interactions energy: -591.822
where: short stacking energy: -256.847
Base-Backbone interact. energy: -0.941
local terms energy: -324.046993
where:
bonds (distance) C4'-P energy: -63.127
bonds (distance) P-C4' energy: -62.538
flat angles C4'-P-C4' energy: -76.500
flat angles P-C4'-P energy: -46.339
tors. eta vs tors. theta energy: -75.543
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -850.401012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.401012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.991102 (E_RNA)
where:
Base-Base interactions energy: -519.470
where: short stacking energy: -253.248
Base-Backbone interact. energy: -1.404
local terms energy: -330.117469
where:
bonds (distance) C4'-P energy: -66.767
bonds (distance) P-C4' energy: -66.301
flat angles C4'-P-C4' energy: -78.470
flat angles P-C4'-P energy: -49.909
tors. eta vs tors. theta energy: -68.671
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -839.762275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.762275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.109686 (E_RNA)
where:
Base-Base interactions energy: -504.233
where: short stacking energy: -253.372
Base-Backbone interact. energy: -0.887
local terms energy: -334.989111
where:
bonds (distance) C4'-P energy: -68.449
bonds (distance) P-C4' energy: -65.306
flat angles C4'-P-C4' energy: -78.415
flat angles P-C4'-P energy: -53.044
tors. eta vs tors. theta energy: -69.776
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -686.443315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.443315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.779039 (E_RNA)
where:
Base-Base interactions energy: -384.409
where: short stacking energy: -207.178
Base-Backbone interact. energy: -0.965
local terms energy: -301.404605
where:
bonds (distance) C4'-P energy: -68.809
bonds (distance) P-C4' energy: -73.382
flat angles C4'-P-C4' energy: -62.424
flat angles P-C4'-P energy: -45.377
tors. eta vs tors. theta energy: -51.413
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -621.538778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.538778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.865339 (E_RNA)
where:
Base-Base interactions energy: -367.332
where: short stacking energy: -180.821
Base-Backbone interact. energy: -0.642
local terms energy: -253.891336
where:
bonds (distance) C4'-P energy: -70.912
bonds (distance) P-C4' energy: -52.223
flat angles C4'-P-C4' energy: -59.577
flat angles P-C4'-P energy: -40.364
tors. eta vs tors. theta energy: -30.815
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -562.385372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.385372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.874272 (E_RNA)
where:
Base-Base interactions energy: -323.203
where: short stacking energy: -152.836
Base-Backbone interact. energy: 0.366
local terms energy: -240.037218
where:
bonds (distance) C4'-P energy: -71.228
bonds (distance) P-C4' energy: -58.221
flat angles C4'-P-C4' energy: -55.811
flat angles P-C4'-P energy: -32.816
tors. eta vs tors. theta energy: -21.961
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -543.473794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.473794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.814119 (E_RNA)
where:
Base-Base interactions energy: -284.425
where: short stacking energy: -132.286
Base-Backbone interact. energy: -2.228
local terms energy: -257.160680
where:
bonds (distance) C4'-P energy: -69.136
bonds (distance) P-C4' energy: -69.958
flat angles C4'-P-C4' energy: -64.013
flat angles P-C4'-P energy: -42.882
tors. eta vs tors. theta energy: -11.171
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -462.435624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.435624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.755689 (E_RNA)
where:
Base-Base interactions energy: -257.518
where: short stacking energy: -117.922
Base-Backbone interact. energy: -2.357
local terms energy: -202.880825
where:
bonds (distance) C4'-P energy: -53.546
bonds (distance) P-C4' energy: -53.823
flat angles C4'-P-C4' energy: -55.805
flat angles P-C4'-P energy: -28.726
tors. eta vs tors. theta energy: -10.980
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 14
Temperature: 1.300000
Total energy: -471.637906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.637906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.023273 (E_RNA)
where:
Base-Base interactions energy: -249.785
where: short stacking energy: -125.215
Base-Backbone interact. energy: 0.252
local terms energy: -222.489542
where:
bonds (distance) C4'-P energy: -52.091
bonds (distance) P-C4' energy: -63.210
flat angles C4'-P-C4' energy: -56.089
flat angles P-C4'-P energy: -35.578
tors. eta vs tors. theta energy: -15.522
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -434.173251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.173251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.699991 (E_RNA)
where:
Base-Base interactions energy: -214.620
where: short stacking energy: -107.033
Base-Backbone interact. energy: 11.081
local terms energy: -231.161423
where:
bonds (distance) C4'-P energy: -56.358
bonds (distance) P-C4' energy: -66.762
flat angles C4'-P-C4' energy: -58.153
flat angles P-C4'-P energy: -42.169
tors. eta vs tors. theta energy: -7.720
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -932.285596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.285596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.375812 (E_RNA)
where:
Base-Base interactions energy: -579.335
where: short stacking energy: -294.966
Base-Backbone interact. energy: 1.815
local terms energy: -354.856441
where:
bonds (distance) C4'-P energy: -69.763
bonds (distance) P-C4' energy: -69.194
flat angles C4'-P-C4' energy: -77.200
flat angles P-C4'-P energy: -49.166
tors. eta vs tors. theta energy: -89.533
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -831.957976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.957976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.331453 (E_RNA)
where:
Base-Base interactions energy: -492.503
where: short stacking energy: -236.934
Base-Backbone interact. energy: -3.079
local terms energy: -336.749471
where:
bonds (distance) C4'-P energy: -67.603
bonds (distance) P-C4' energy: -71.393
flat angles C4'-P-C4' energy: -70.570
flat angles P-C4'-P energy: -51.026
tors. eta vs tors. theta energy: -76.158
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -795.258747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.258747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.398908 (E_RNA)
where:
Base-Base interactions energy: -498.479
where: short stacking energy: -228.985
Base-Backbone interact. energy: 1.810
local terms energy: -298.730187
where:
bonds (distance) C4'-P energy: -62.747
bonds (distance) P-C4' energy: -66.676
flat angles C4'-P-C4' energy: -71.877
flat angles P-C4'-P energy: -45.883
tors. eta vs tors. theta energy: -51.547
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -689.749194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.749194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.963377 (E_RNA)
where:
Base-Base interactions energy: -414.475
where: short stacking energy: -180.275
Base-Backbone interact. energy: 1.185
local terms energy: -276.673254
where:
bonds (distance) C4'-P energy: -71.355
bonds (distance) P-C4' energy: -61.593
flat angles C4'-P-C4' energy: -62.340
flat angles P-C4'-P energy: -41.718
tors. eta vs tors. theta energy: -39.667
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -582.515090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.515090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.983628 (E_RNA)
where:
Base-Base interactions energy: -343.815
where: short stacking energy: -168.248
Base-Backbone interact. energy: -1.030
local terms energy: -238.138150
where:
bonds (distance) C4'-P energy: -65.026
bonds (distance) P-C4' energy: -55.144
flat angles C4'-P-C4' energy: -57.559
flat angles P-C4'-P energy: -37.000
tors. eta vs tors. theta energy: -23.409
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -575.398313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.398313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.685932 (E_RNA)
where:
Base-Base interactions energy: -298.465
where: short stacking energy: -166.704
Base-Backbone interact. energy: -1.315
local terms energy: -275.905910
where:
bonds (distance) C4'-P energy: -70.487
bonds (distance) P-C4' energy: -68.447
flat angles C4'-P-C4' energy: -69.117
flat angles P-C4'-P energy: -34.346
tors. eta vs tors. theta energy: -33.510
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -591.454615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.454615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.651827 (E_RNA)
where:
Base-Base interactions energy: -343.918
where: short stacking energy: -159.407
Base-Backbone interact. energy: -0.922
local terms energy: -246.811927
where:
bonds (distance) C4'-P energy: -59.308
bonds (distance) P-C4' energy: -58.644
flat angles C4'-P-C4' energy: -61.687
flat angles P-C4'-P energy: -34.945
tors. eta vs tors. theta energy: -32.228
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -459.240677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.240677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.779403 (E_RNA)
where:
Base-Base interactions energy: -256.487
where: short stacking energy: -120.464
Base-Backbone interact. energy: -3.336
local terms energy: -199.956253
where:
bonds (distance) C4'-P energy: -70.051
bonds (distance) P-C4' energy: -42.725
flat angles C4'-P-C4' energy: -54.441
flat angles P-C4'-P energy: -35.828
tors. eta vs tors. theta energy: 3.088
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -462.986703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.986703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.480793 (E_RNA)
where:
Base-Base interactions energy: -258.473
where: short stacking energy: -125.522
Base-Backbone interact. energy: -1.245
local terms energy: -204.763071
where:
bonds (distance) C4'-P energy: -65.778
bonds (distance) P-C4' energy: -48.042
flat angles C4'-P-C4' energy: -51.769
flat angles P-C4'-P energy: -34.914
tors. eta vs tors. theta energy: -4.260
Dist. restrs. and SS energy: 1.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -426.992044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.992044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.848791 (E_RNA)
where:
Base-Base interactions energy: -202.870
where: short stacking energy: -107.045
Base-Backbone interact. energy: -0.543
local terms energy: -224.436146
where:
bonds (distance) C4'-P energy: -60.678
bonds (distance) P-C4' energy: -58.164
flat angles C4'-P-C4' energy: -62.259
flat angles P-C4'-P energy: -33.023
tors. eta vs tors. theta energy: -10.312
Dist. restrs. and SS energy: 0.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -937.032935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.032935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.531677 (E_RNA)
where:
Base-Base interactions energy: -599.816
where: short stacking energy: -264.358
Base-Backbone interact. energy: -0.944
local terms energy: -336.771506
where:
bonds (distance) C4'-P energy: -67.347
bonds (distance) P-C4' energy: -71.701
flat angles C4'-P-C4' energy: -71.595
flat angles P-C4'-P energy: -47.922
tors. eta vs tors. theta energy: -78.206
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -844.293262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.293262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.677074 (E_RNA)
where:
Base-Base interactions energy: -514.693
where: short stacking energy: -258.080
Base-Backbone interact. energy: -0.185
local terms energy: -329.798490
where:
bonds (distance) C4'-P energy: -70.294
bonds (distance) P-C4' energy: -72.383
flat angles C4'-P-C4' energy: -74.747
flat angles P-C4'-P energy: -41.586
tors. eta vs tors. theta energy: -70.788
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -835.253999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.253999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.465432 (E_RNA)
where:
Base-Base interactions energy: -527.549
where: short stacking energy: -238.775
Base-Backbone interact. energy: 0.496
local terms energy: -308.413247
where:
bonds (distance) C4'-P energy: -56.362
bonds (distance) P-C4' energy: -75.167
flat angles C4'-P-C4' energy: -70.567
flat angles P-C4'-P energy: -47.406
tors. eta vs tors. theta energy: -58.911
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -743.650147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.650147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.840836 (E_RNA)
where:
Base-Base interactions energy: -462.569
where: short stacking energy: -215.206
Base-Backbone interact. energy: -1.045
local terms energy: -280.226820
where:
bonds (distance) C4'-P energy: -60.038
bonds (distance) P-C4' energy: -69.851
flat angles C4'-P-C4' energy: -63.323
flat angles P-C4'-P energy: -36.653
tors. eta vs tors. theta energy: -50.363
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -623.388510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.388510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.747844 (E_RNA)
where:
Base-Base interactions energy: -357.852
where: short stacking energy: -184.968
Base-Backbone interact. energy: -1.542
local terms energy: -264.353839
where:
bonds (distance) C4'-P energy: -54.580
bonds (distance) P-C4' energy: -75.491
flat angles C4'-P-C4' energy: -56.849
flat angles P-C4'-P energy: -43.077
tors. eta vs tors. theta energy: -34.357
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -600.074934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.074934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.176630 (E_RNA)
where:
Base-Base interactions energy: -341.716
where: short stacking energy: -179.501
Base-Backbone interact. energy: -1.321
local terms energy: -257.139838
where:
bonds (distance) C4'-P energy: -59.399
bonds (distance) P-C4' energy: -62.853
flat angles C4'-P-C4' energy: -66.205
flat angles P-C4'-P energy: -42.716
tors. eta vs tors. theta energy: -25.966
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -547.664520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.664520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.986293 (E_RNA)
where:
Base-Base interactions energy: -308.206
where: short stacking energy: -159.495
Base-Backbone interact. energy: 3.533
local terms energy: -243.314045
where:
bonds (distance) C4'-P energy: -54.864
bonds (distance) P-C4' energy: -62.773
flat angles C4'-P-C4' energy: -49.669
flat angles P-C4'-P energy: -43.343
tors. eta vs tors. theta energy: -32.664
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -487.895090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.895090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.114186 (E_RNA)
where:
Base-Base interactions energy: -278.827
where: short stacking energy: -153.207
Base-Backbone interact. energy: 0.097
local terms energy: -209.384574
where:
bonds (distance) C4'-P energy: -49.202
bonds (distance) P-C4' energy: -44.994
flat angles C4'-P-C4' energy: -51.016
flat angles P-C4'-P energy: -38.967
tors. eta vs tors. theta energy: -25.205
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -473.288409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.288409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.390104 (E_RNA)
where:
Base-Base interactions energy: -252.483
where: short stacking energy: -125.775
Base-Backbone interact. energy: 1.562
local terms energy: -223.469372
where:
bonds (distance) C4'-P energy: -53.278
bonds (distance) P-C4' energy: -71.091
flat angles C4'-P-C4' energy: -56.500
flat angles P-C4'-P energy: -32.103
tors. eta vs tors. theta energy: -10.496
Dist. restrs. and SS energy: 1.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -416.766617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.766617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.128711 (E_RNA)
where:
Base-Base interactions energy: -232.304
where: short stacking energy: -119.259
Base-Backbone interact. energy: 0.021
local terms energy: -185.845618
where:
bonds (distance) C4'-P energy: -52.804
bonds (distance) P-C4' energy: -55.816
flat angles C4'-P-C4' energy: -48.761
flat angles P-C4'-P energy: -14.010
tors. eta vs tors. theta energy: -14.454
Dist. restrs. and SS energy: 1.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -940.279854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.279854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.312970 (E_RNA)
where:
Base-Base interactions energy: -602.955
where: short stacking energy: -258.273
Base-Backbone interact. energy: 0.720
local terms energy: -338.077437
where:
bonds (distance) C4'-P energy: -70.791
bonds (distance) P-C4' energy: -76.282
flat angles C4'-P-C4' energy: -67.409
flat angles P-C4'-P energy: -47.864
tors. eta vs tors. theta energy: -75.731
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -826.914711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.914711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.081132 (E_RNA)
where:
Base-Base interactions energy: -526.998
where: short stacking energy: -238.438
Base-Backbone interact. energy: -2.187
local terms energy: -297.896096
where:
bonds (distance) C4'-P energy: -74.177
bonds (distance) P-C4' energy: -60.764
flat angles C4'-P-C4' energy: -67.792
flat angles P-C4'-P energy: -43.115
tors. eta vs tors. theta energy: -52.048
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -794.274588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.274588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.423729 (E_RNA)
where:
Base-Base interactions energy: -504.797
where: short stacking energy: -220.700
Base-Backbone interact. energy: -1.359
local terms energy: -288.267988
where:
bonds (distance) C4'-P energy: -53.008
bonds (distance) P-C4' energy: -71.132
flat angles C4'-P-C4' energy: -66.602
flat angles P-C4'-P energy: -44.007
tors. eta vs tors. theta energy: -53.519
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -718.664222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.664222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.851759 (E_RNA)
where:
Base-Base interactions energy: -444.589
where: short stacking energy: -199.484
Base-Backbone interact. energy: -0.714
local terms energy: -273.548782
where:
bonds (distance) C4'-P energy: -55.048
bonds (distance) P-C4' energy: -67.063
flat angles C4'-P-C4' energy: -65.303
flat angles P-C4'-P energy: -49.534
tors. eta vs tors. theta energy: -36.601
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -714.487179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.487179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.083049 (E_RNA)
where:
Base-Base interactions energy: -444.909
where: short stacking energy: -189.312
Base-Backbone interact. energy: -1.142
local terms energy: -269.032295
where:
bonds (distance) C4'-P energy: -64.491
bonds (distance) P-C4' energy: -50.471
flat angles C4'-P-C4' energy: -66.337
flat angles P-C4'-P energy: -38.055
tors. eta vs tors. theta energy: -49.678
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -583.201679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.201679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.892849 (E_RNA)
where:
Base-Base interactions energy: -330.055
where: short stacking energy: -162.887
Base-Backbone interact. energy: -1.245
local terms energy: -252.592727
where:
bonds (distance) C4'-P energy: -62.471
bonds (distance) P-C4' energy: -64.191
flat angles C4'-P-C4' energy: -50.319
flat angles P-C4'-P energy: -44.036
tors. eta vs tors. theta energy: -31.577
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -528.902218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.902218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.639196 (E_RNA)
where:
Base-Base interactions energy: -303.796
where: short stacking energy: -143.334
Base-Backbone interact. energy: -0.777
local terms energy: -225.066429
where:
bonds (distance) C4'-P energy: -56.243
bonds (distance) P-C4' energy: -50.604
flat angles C4'-P-C4' energy: -65.650
flat angles P-C4'-P energy: -35.705
tors. eta vs tors. theta energy: -16.864
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -481.466483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.466483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.796119 (E_RNA)
where:
Base-Base interactions energy: -267.143
where: short stacking energy: -141.748
Base-Backbone interact. energy: -0.562
local terms energy: -214.091712
where:
bonds (distance) C4'-P energy: -48.329
bonds (distance) P-C4' energy: -65.398
flat angles C4'-P-C4' energy: -63.779
flat angles P-C4'-P energy: -12.770
tors. eta vs tors. theta energy: -23.816
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -445.618364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.618364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.180512 (E_RNA)
where:
Base-Base interactions energy: -249.159
where: short stacking energy: -120.482
Base-Backbone interact. energy: 1.983
local terms energy: -199.003897
where:
bonds (distance) C4'-P energy: -52.344
bonds (distance) P-C4' energy: -51.833
flat angles C4'-P-C4' energy: -54.349
flat angles P-C4'-P energy: -34.097
tors. eta vs tors. theta energy: -6.380
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -420.076896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.076896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.756788 (E_RNA)
where:
Base-Base interactions energy: -231.139
where: short stacking energy: -124.457
Base-Backbone interact. energy: 0.318
local terms energy: -189.934967
where:
bonds (distance) C4'-P energy: -60.836
bonds (distance) P-C4' energy: -59.881
flat angles C4'-P-C4' energy: -48.350
flat angles P-C4'-P energy: -28.428
tors. eta vs tors. theta energy: 7.560
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -964.653633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.653633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.766213 (E_RNA)
where:
Base-Base interactions energy: -621.493
where: short stacking energy: -265.700
Base-Backbone interact. energy: -2.006
local terms energy: -341.267240
where:
bonds (distance) C4'-P energy: -69.043
bonds (distance) P-C4' energy: -63.367
flat angles C4'-P-C4' energy: -74.834
flat angles P-C4'-P energy: -54.453
tors. eta vs tors. theta energy: -79.570
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -883.074366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.074366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.470513 (E_RNA)
where:
Base-Base interactions energy: -558.534
where: short stacking energy: -249.215
Base-Backbone interact. energy: -1.481
local terms energy: -323.455641
where:
bonds (distance) C4'-P energy: -65.431
bonds (distance) P-C4' energy: -66.300
flat angles C4'-P-C4' energy: -77.306
flat angles P-C4'-P energy: -48.570
tors. eta vs tors. theta energy: -65.849
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -824.880029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.880029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.109525 (E_RNA)
where:
Base-Base interactions energy: -517.808
where: short stacking energy: -250.634
Base-Backbone interact. energy: -1.076
local terms energy: -306.225067
where:
bonds (distance) C4'-P energy: -64.727
bonds (distance) P-C4' energy: -66.388
flat angles C4'-P-C4' energy: -58.459
flat angles P-C4'-P energy: -49.889
tors. eta vs tors. theta energy: -66.763
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -710.220462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.220462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.968788 (E_RNA)
where:
Base-Base interactions energy: -420.362
where: short stacking energy: -199.655
Base-Backbone interact. energy: -2.600
local terms energy: -288.007449
where:
bonds (distance) C4'-P energy: -66.458
bonds (distance) P-C4' energy: -69.121
flat angles C4'-P-C4' energy: -66.099
flat angles P-C4'-P energy: -46.109
tors. eta vs tors. theta energy: -40.220
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -741.034108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.034108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.069179 (E_RNA)
where:
Base-Base interactions energy: -459.948
where: short stacking energy: -209.425
Base-Backbone interact. energy: -0.009
local terms energy: -281.112351
where:
bonds (distance) C4'-P energy: -65.883
bonds (distance) P-C4' energy: -55.865
flat angles C4'-P-C4' energy: -70.008
flat angles P-C4'-P energy: -35.006
tors. eta vs tors. theta energy: -54.350
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -584.146119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.146119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.443347 (E_RNA)
where:
Base-Base interactions energy: -328.731
where: short stacking energy: -162.337
Base-Backbone interact. energy: -0.521
local terms energy: -255.191951
where:
bonds (distance) C4'-P energy: -51.777
bonds (distance) P-C4' energy: -68.386
flat angles C4'-P-C4' energy: -69.284
flat angles P-C4'-P energy: -31.591
tors. eta vs tors. theta energy: -34.155
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -514.626353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.626353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.108512 (E_RNA)
where:
Base-Base interactions energy: -290.893
where: short stacking energy: -141.529
Base-Backbone interact. energy: -2.183
local terms energy: -222.031962
where:
bonds (distance) C4'-P energy: -64.615
bonds (distance) P-C4' energy: -60.574
flat angles C4'-P-C4' energy: -51.992
flat angles P-C4'-P energy: -25.395
tors. eta vs tors. theta energy: -19.457
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -458.943793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.943793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.629096 (E_RNA)
where:
Base-Base interactions energy: -250.530
where: short stacking energy: -117.377
Base-Backbone interact. energy: -1.966
local terms energy: -207.133304
where:
bonds (distance) C4'-P energy: -45.798
bonds (distance) P-C4' energy: -61.975
flat angles C4'-P-C4' energy: -61.904
flat angles P-C4'-P energy: -22.727
tors. eta vs tors. theta energy: -14.730
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -434.917001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.917001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.010330 (E_RNA)
where:
Base-Base interactions energy: -236.793
where: short stacking energy: -113.811
Base-Backbone interact. energy: 0.407
local terms energy: -198.624198
where:
bonds (distance) C4'-P energy: -50.528
bonds (distance) P-C4' energy: -70.262
flat angles C4'-P-C4' energy: -42.925
flat angles P-C4'-P energy: -37.981
tors. eta vs tors. theta energy: 3.072
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -446.133473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.133473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.387537 (E_RNA)
where:
Base-Base interactions energy: -232.591
where: short stacking energy: -117.420
Base-Backbone interact. energy: 1.362
local terms energy: -215.157827
where:
bonds (distance) C4'-P energy: -52.267
bonds (distance) P-C4' energy: -63.879
flat angles C4'-P-C4' energy: -59.448
flat angles P-C4'-P energy: -23.158
tors. eta vs tors. theta energy: -16.405
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -993.451789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.451789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.513677 (E_RNA)
where:
Base-Base interactions energy: -639.349
where: short stacking energy: -274.421
Base-Backbone interact. energy: -0.288
local terms energy: -353.876207
where:
bonds (distance) C4'-P energy: -69.512
bonds (distance) P-C4' energy: -73.622
flat angles C4'-P-C4' energy: -79.220
flat angles P-C4'-P energy: -54.527
tors. eta vs tors. theta energy: -76.994
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -861.718746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.718746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.833766 (E_RNA)
where:
Base-Base interactions energy: -536.077
where: short stacking energy: -259.273
Base-Backbone interact. energy: -0.920
local terms energy: -324.837147
where:
bonds (distance) C4'-P energy: -67.338
bonds (distance) P-C4' energy: -65.416
flat angles C4'-P-C4' energy: -73.364
flat angles P-C4'-P energy: -46.354
tors. eta vs tors. theta energy: -72.365
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -851.968865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.968865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.428867 (E_RNA)
where:
Base-Base interactions energy: -527.171
where: short stacking energy: -262.313
Base-Backbone interact. energy: -0.753
local terms energy: -324.505414
where:
bonds (distance) C4'-P energy: -67.335
bonds (distance) P-C4' energy: -70.678
flat angles C4'-P-C4' energy: -68.896
flat angles P-C4'-P energy: -44.301
tors. eta vs tors. theta energy: -73.296
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -778.870227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.870227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.627091 (E_RNA)
where:
Base-Base interactions energy: -490.603
where: short stacking energy: -223.631
Base-Backbone interact. energy: 0.633
local terms energy: -289.657499
where:
bonds (distance) C4'-P energy: -72.442
bonds (distance) P-C4' energy: -62.246
flat angles C4'-P-C4' energy: -60.346
flat angles P-C4'-P energy: -43.173
tors. eta vs tors. theta energy: -51.451
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -684.297430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.297430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.636285 (E_RNA)
where:
Base-Base interactions energy: -406.226
where: short stacking energy: -202.434
Base-Backbone interact. energy: -0.296
local terms energy: -278.113632
where:
bonds (distance) C4'-P energy: -64.580
bonds (distance) P-C4' energy: -58.948
flat angles C4'-P-C4' energy: -52.842
flat angles P-C4'-P energy: -51.398
tors. eta vs tors. theta energy: -50.346
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -632.788271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.788271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.391591 (E_RNA)
where:
Base-Base interactions energy: -356.187
where: short stacking energy: -170.202
Base-Backbone interact. energy: 1.552
local terms energy: -278.755792
where:
bonds (distance) C4'-P energy: -62.533
bonds (distance) P-C4' energy: -68.374
flat angles C4'-P-C4' energy: -58.730
flat angles P-C4'-P energy: -43.516
tors. eta vs tors. theta energy: -45.603
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -517.713274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.713274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.952756 (E_RNA)
where:
Base-Base interactions energy: -265.072
where: short stacking energy: -136.211
Base-Backbone interact. energy: -0.817
local terms energy: -253.063884
where:
bonds (distance) C4'-P energy: -60.755
bonds (distance) P-C4' energy: -60.980
flat angles C4'-P-C4' energy: -64.716
flat angles P-C4'-P energy: -32.933
tors. eta vs tors. theta energy: -33.679
Dist. restrs. and SS energy: 1.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -493.355517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.355517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.459350 (E_RNA)
where:
Base-Base interactions energy: -266.823
where: short stacking energy: -137.046
Base-Backbone interact. energy: -0.817
local terms energy: -225.820024
where:
bonds (distance) C4'-P energy: -65.643
bonds (distance) P-C4' energy: -60.502
flat angles C4'-P-C4' energy: -42.826
flat angles P-C4'-P energy: -40.698
tors. eta vs tors. theta energy: -16.149
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -459.119848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.119848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.248732 (E_RNA)
where:
Base-Base interactions energy: -228.269
where: short stacking energy: -107.195
Base-Backbone interact. energy: -1.199
local terms energy: -229.780240
where:
bonds (distance) C4'-P energy: -48.419
bonds (distance) P-C4' energy: -69.623
flat angles C4'-P-C4' energy: -69.295
flat angles P-C4'-P energy: -40.860
tors. eta vs tors. theta energy: -1.584
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -461.350511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.350511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.413944 (E_RNA)
where:
Base-Base interactions energy: -269.037
where: short stacking energy: -133.308
Base-Backbone interact. energy: -0.789
local terms energy: -191.587889
where:
bonds (distance) C4'-P energy: -37.021
bonds (distance) P-C4' energy: -50.733
flat angles C4'-P-C4' energy: -50.745
flat angles P-C4'-P energy: -34.393
tors. eta vs tors. theta energy: -18.695
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -1003.458111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.458111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.643972 (E_RNA)
where:
Base-Base interactions energy: -661.978
where: short stacking energy: -286.463
Base-Backbone interact. energy: -2.032
local terms energy: -339.633922
where:
bonds (distance) C4'-P energy: -60.593
bonds (distance) P-C4' energy: -68.767
flat angles C4'-P-C4' energy: -81.621
flat angles P-C4'-P energy: -43.026
tors. eta vs tors. theta energy: -85.627
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -894.147134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.147134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.373639 (E_RNA)
where:
Base-Base interactions energy: -569.856
where: short stacking energy: -252.504
Base-Backbone interact. energy: -3.338
local terms energy: -321.179678
where:
bonds (distance) C4'-P energy: -63.570
bonds (distance) P-C4' energy: -68.543
flat angles C4'-P-C4' energy: -77.163
flat angles P-C4'-P energy: -48.413
tors. eta vs tors. theta energy: -63.491
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -886.095797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.095797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.407501 (E_RNA)
where:
Base-Base interactions energy: -554.160
where: short stacking energy: -262.150
Base-Backbone interact. energy: -0.271
local terms energy: -331.976532
where:
bonds (distance) C4'-P energy: -68.359
bonds (distance) P-C4' energy: -73.923
flat angles C4'-P-C4' energy: -70.708
flat angles P-C4'-P energy: -46.273
tors. eta vs tors. theta energy: -72.713
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -740.034086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.034086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.182593 (E_RNA)
where:
Base-Base interactions energy: -449.743
where: short stacking energy: -201.449
Base-Backbone interact. energy: -1.826
local terms energy: -288.613132
where:
bonds (distance) C4'-P energy: -54.431
bonds (distance) P-C4' energy: -70.704
flat angles C4'-P-C4' energy: -67.100
flat angles P-C4'-P energy: -48.408
tors. eta vs tors. theta energy: -47.971
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -674.854164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.854164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.216927 (E_RNA)
where:
Base-Base interactions energy: -402.094
where: short stacking energy: -162.008
Base-Backbone interact. energy: 3.687
local terms energy: -276.809570
where:
bonds (distance) C4'-P energy: -69.131
bonds (distance) P-C4' energy: -63.281
flat angles C4'-P-C4' energy: -62.191
flat angles P-C4'-P energy: -47.858
tors. eta vs tors. theta energy: -34.348
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -569.177320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.177320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.442010 (E_RNA)
where:
Base-Base interactions energy: -307.347
where: short stacking energy: -161.828
Base-Backbone interact. energy: -0.727
local terms energy: -261.367878
where:
bonds (distance) C4'-P energy: -54.193
bonds (distance) P-C4' energy: -67.435
flat angles C4'-P-C4' energy: -60.285
flat angles P-C4'-P energy: -38.253
tors. eta vs tors. theta energy: -41.202
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -503.676560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.676560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.418025 (E_RNA)
where:
Base-Base interactions energy: -286.343
where: short stacking energy: -137.909
Base-Backbone interact. energy: -0.932
local terms energy: -217.143120
where:
bonds (distance) C4'-P energy: -48.925
bonds (distance) P-C4' energy: -64.856
flat angles C4'-P-C4' energy: -57.652
flat angles P-C4'-P energy: -33.744
tors. eta vs tors. theta energy: -11.967
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -492.472985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.472985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.673671 (E_RNA)
where:
Base-Base interactions energy: -265.792
where: short stacking energy: -116.653
Base-Backbone interact. energy: -1.894
local terms energy: -224.987475
where:
bonds (distance) C4'-P energy: -55.691
bonds (distance) P-C4' energy: -64.492
flat angles C4'-P-C4' energy: -57.128
flat angles P-C4'-P energy: -27.940
tors. eta vs tors. theta energy: -19.736
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -454.597732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.597732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.867717 (E_RNA)
where:
Base-Base interactions energy: -232.704
where: short stacking energy: -114.158
Base-Backbone interact. energy: 0.947
local terms energy: -223.110696
where:
bonds (distance) C4'-P energy: -54.600
bonds (distance) P-C4' energy: -63.984
flat angles C4'-P-C4' energy: -60.837
flat angles P-C4'-P energy: -34.679
tors. eta vs tors. theta energy: -9.011
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -426.051831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.051831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.198591 (E_RNA)
where:
Base-Base interactions energy: -224.403
where: short stacking energy: -95.833
Base-Backbone interact. energy: 2.732
local terms energy: -204.527297
where:
bonds (distance) C4'-P energy: -46.983
bonds (distance) P-C4' energy: -62.176
flat angles C4'-P-C4' energy: -65.383
flat angles P-C4'-P energy: -43.386
tors. eta vs tors. theta energy: 13.401
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -996.676158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.676158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.178407 (E_RNA)
where:
Base-Base interactions energy: -645.065
where: short stacking energy: -273.128
Base-Backbone interact. energy: -0.302
local terms energy: -351.811531
where:
bonds (distance) C4'-P energy: -69.752
bonds (distance) P-C4' energy: -73.040
flat angles C4'-P-C4' energy: -78.314
flat angles P-C4'-P energy: -50.208
tors. eta vs tors. theta energy: -80.498
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -889.031460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.031460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.169339 (E_RNA)
where:
Base-Base interactions energy: -571.399
where: short stacking energy: -257.781
Base-Backbone interact. energy: -2.167
local terms energy: -315.603563
where:
bonds (distance) C4'-P energy: -59.185
bonds (distance) P-C4' energy: -71.640
flat angles C4'-P-C4' energy: -68.263
flat angles P-C4'-P energy: -44.185
tors. eta vs tors. theta energy: -72.332
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -868.459702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.459702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.534018 (E_RNA)
where:
Base-Base interactions energy: -560.080
where: short stacking energy: -239.425
Base-Backbone interact. energy: -0.526
local terms energy: -307.927956
where:
bonds (distance) C4'-P energy: -63.521
bonds (distance) P-C4' energy: -76.278
flat angles C4'-P-C4' energy: -67.997
flat angles P-C4'-P energy: -50.270
tors. eta vs tors. theta energy: -49.862
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -755.557751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.557751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.847168 (E_RNA)
where:
Base-Base interactions energy: -465.345
where: short stacking energy: -213.976
Base-Backbone interact. energy: 0.074
local terms energy: -290.576255
where:
bonds (distance) C4'-P energy: -56.536
bonds (distance) P-C4' energy: -70.828
flat angles C4'-P-C4' energy: -62.945
flat angles P-C4'-P energy: -53.882
tors. eta vs tors. theta energy: -46.385
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -733.385820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.385820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.670849 (E_RNA)
where:
Base-Base interactions energy: -467.612
where: short stacking energy: -210.172
Base-Backbone interact. energy: 2.860
local terms energy: -268.918592
where:
bonds (distance) C4'-P energy: -58.162
bonds (distance) P-C4' energy: -60.673
flat angles C4'-P-C4' energy: -46.603
flat angles P-C4'-P energy: -43.931
tors. eta vs tors. theta energy: -59.550
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -585.221370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.221370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.434119 (E_RNA)
where:
Base-Base interactions energy: -306.226
where: short stacking energy: -171.836
Base-Backbone interact. energy: 0.622
local terms energy: -279.830670
where:
bonds (distance) C4'-P energy: -59.717
bonds (distance) P-C4' energy: -72.764
flat angles C4'-P-C4' energy: -60.052
flat angles P-C4'-P energy: -39.637
tors. eta vs tors. theta energy: -47.660
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -514.915054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.915054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.904005 (E_RNA)
where:
Base-Base interactions energy: -278.298
where: short stacking energy: -149.235
Base-Backbone interact. energy: -1.482
local terms energy: -237.124548
where:
bonds (distance) C4'-P energy: -51.185
bonds (distance) P-C4' energy: -60.260
flat angles C4'-P-C4' energy: -65.400
flat angles P-C4'-P energy: -36.697
tors. eta vs tors. theta energy: -23.583
Dist. restrs. and SS energy: 1.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -488.291506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.291506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.440466 (E_RNA)
where:
Base-Base interactions energy: -255.809
where: short stacking energy: -114.671
Base-Backbone interact. energy: -2.424
local terms energy: -230.207742
where:
bonds (distance) C4'-P energy: -64.436
bonds (distance) P-C4' energy: -73.231
flat angles C4'-P-C4' energy: -51.550
flat angles P-C4'-P energy: -48.289
tors. eta vs tors. theta energy: 7.299
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -449.566060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.566060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.860111 (E_RNA)
where:
Base-Base interactions energy: -237.673
where: short stacking energy: -126.073
Base-Backbone interact. energy: -0.319
local terms energy: -211.867562
where:
bonds (distance) C4'-P energy: -48.990
bonds (distance) P-C4' energy: -61.611
flat angles C4'-P-C4' energy: -48.417
flat angles P-C4'-P energy: -36.114
tors. eta vs tors. theta energy: -16.736
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -432.420216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.420216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.076418 (E_RNA)
where:
Base-Base interactions energy: -220.067
where: short stacking energy: -103.855
Base-Backbone interact. energy: 6.802
local terms energy: -219.811412
where:
bonds (distance) C4'-P energy: -61.944
bonds (distance) P-C4' energy: -58.185
flat angles C4'-P-C4' energy: -54.311
flat angles P-C4'-P energy: -37.856
tors. eta vs tors. theta energy: -7.516
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -995.896369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.896369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.237337 (E_RNA)
where:
Base-Base interactions energy: -637.035
where: short stacking energy: -282.668
Base-Backbone interact. energy: -0.807
local terms energy: -358.395854
where:
bonds (distance) C4'-P energy: -65.809
bonds (distance) P-C4' energy: -76.861
flat angles C4'-P-C4' energy: -84.616
flat angles P-C4'-P energy: -45.005
tors. eta vs tors. theta energy: -86.104
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -947.940584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.940584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.062198 (E_RNA)
where:
Base-Base interactions energy: -628.492
where: short stacking energy: -271.675
Base-Backbone interact. energy: -0.985
local terms energy: -318.585951
where:
bonds (distance) C4'-P energy: -66.115
bonds (distance) P-C4' energy: -71.506
flat angles C4'-P-C4' energy: -62.003
flat angles P-C4'-P energy: -43.461
tors. eta vs tors. theta energy: -75.501
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -768.781339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.781339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.369154 (E_RNA)
where:
Base-Base interactions energy: -478.734
where: short stacking energy: -223.466
Base-Backbone interact. energy: -1.496
local terms energy: -289.139538
where:
bonds (distance) C4'-P energy: -62.467
bonds (distance) P-C4' energy: -62.310
flat angles C4'-P-C4' energy: -69.156
flat angles P-C4'-P energy: -41.894
tors. eta vs tors. theta energy: -53.313
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -773.350898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.350898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.552182 (E_RNA)
where:
Base-Base interactions energy: -471.578
where: short stacking energy: -204.517
Base-Backbone interact. energy: -1.000
local terms energy: -300.974018
where:
bonds (distance) C4'-P energy: -69.568
bonds (distance) P-C4' energy: -64.949
flat angles C4'-P-C4' energy: -75.581
flat angles P-C4'-P energy: -39.720
tors. eta vs tors. theta energy: -51.156
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -723.290070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.290070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.485095 (E_RNA)
where:
Base-Base interactions energy: -418.563
where: short stacking energy: -208.365
Base-Backbone interact. energy: -1.195
local terms energy: -303.726754
where:
bonds (distance) C4'-P energy: -68.954
bonds (distance) P-C4' energy: -66.175
flat angles C4'-P-C4' energy: -76.572
flat angles P-C4'-P energy: -46.563
tors. eta vs tors. theta energy: -45.463
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -612.432297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.432297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.491947 (E_RNA)
where:
Base-Base interactions energy: -353.362
where: short stacking energy: -182.164
Base-Backbone interact. energy: -1.066
local terms energy: -258.064555
where:
bonds (distance) C4'-P energy: -58.798
bonds (distance) P-C4' energy: -65.830
flat angles C4'-P-C4' energy: -53.518
flat angles P-C4'-P energy: -35.091
tors. eta vs tors. theta energy: -44.829
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -523.635765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.635765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.948812 (E_RNA)
where:
Base-Base interactions energy: -292.832
where: short stacking energy: -142.589
Base-Backbone interact. energy: -0.282
local terms energy: -230.834589
where:
bonds (distance) C4'-P energy: -56.490
bonds (distance) P-C4' energy: -61.165
flat angles C4'-P-C4' energy: -68.102
flat angles P-C4'-P energy: -31.246
tors. eta vs tors. theta energy: -13.832
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -510.181607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.181607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.366303 (E_RNA)
where:
Base-Base interactions energy: -281.343
where: short stacking energy: -156.194
Base-Backbone interact. energy: 0.231
local terms energy: -229.254794
where:
bonds (distance) C4'-P energy: -61.007
bonds (distance) P-C4' energy: -56.465
flat angles C4'-P-C4' energy: -54.786
flat angles P-C4'-P energy: -31.165
tors. eta vs tors. theta energy: -25.833
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -458.829406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.829406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.698487 (E_RNA)
where:
Base-Base interactions energy: -251.614
where: short stacking energy: -129.399
Base-Backbone interact. energy: -0.726
local terms energy: -207.357921
where:
bonds (distance) C4'-P energy: -49.574
bonds (distance) P-C4' energy: -63.148
flat angles C4'-P-C4' energy: -59.272
flat angles P-C4'-P energy: -15.693
tors. eta vs tors. theta energy: -19.671
Dist. restrs. and SS energy: 0.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -414.272638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.272638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.743549 (E_RNA)
where:
Base-Base interactions energy: -215.209
where: short stacking energy: -100.801
Base-Backbone interact. energy: 2.602
local terms energy: -202.136445
where:
bonds (distance) C4'-P energy: -65.931
bonds (distance) P-C4' energy: -74.499
flat angles C4'-P-C4' energy: -49.174
flat angles P-C4'-P energy: -18.458
tors. eta vs tors. theta energy: 5.925
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -999.260865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.260865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.443478 (E_RNA)
where:
Base-Base interactions energy: -643.266
where: short stacking energy: -272.762
Base-Backbone interact. energy: -0.442
local terms energy: -355.736127
where:
bonds (distance) C4'-P energy: -80.389
bonds (distance) P-C4' energy: -75.151
flat angles C4'-P-C4' energy: -71.007
flat angles P-C4'-P energy: -51.419
tors. eta vs tors. theta energy: -77.770
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -896.184323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.184323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.464350 (E_RNA)
where:
Base-Base interactions energy: -560.807
where: short stacking energy: -256.871
Base-Backbone interact. energy: -0.724
local terms energy: -334.934239
where:
bonds (distance) C4'-P energy: -73.818
bonds (distance) P-C4' energy: -61.055
flat angles C4'-P-C4' energy: -68.695
flat angles P-C4'-P energy: -48.682
tors. eta vs tors. theta energy: -82.684
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -824.045919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.045919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.584873 (E_RNA)
where:
Base-Base interactions energy: -507.986
where: short stacking energy: -243.182
Base-Backbone interact. energy: -1.762
local terms energy: -314.836802
where:
bonds (distance) C4'-P energy: -65.282
bonds (distance) P-C4' energy: -66.449
flat angles C4'-P-C4' energy: -67.054
flat angles P-C4'-P energy: -51.469
tors. eta vs tors. theta energy: -64.583
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -753.892828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.892828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.906613 (E_RNA)
where:
Base-Base interactions energy: -461.373
where: short stacking energy: -213.194
Base-Backbone interact. energy: -2.146
local terms energy: -290.387471
where:
bonds (distance) C4'-P energy: -67.040
bonds (distance) P-C4' energy: -64.248
flat angles C4'-P-C4' energy: -65.235
flat angles P-C4'-P energy: -32.803
tors. eta vs tors. theta energy: -61.061
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -685.320201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.320201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.755575 (E_RNA)
where:
Base-Base interactions energy: -413.704
where: short stacking energy: -187.166
Base-Backbone interact. energy: 1.100
local terms energy: -273.151518
where:
bonds (distance) C4'-P energy: -74.365
bonds (distance) P-C4' energy: -55.720
flat angles C4'-P-C4' energy: -65.244
flat angles P-C4'-P energy: -36.028
tors. eta vs tors. theta energy: -41.795
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -595.922700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.922700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.234799 (E_RNA)
where:
Base-Base interactions energy: -353.941
where: short stacking energy: -185.002
Base-Backbone interact. energy: -0.180
local terms energy: -242.113753
where:
bonds (distance) C4'-P energy: -57.309
bonds (distance) P-C4' energy: -60.131
flat angles C4'-P-C4' energy: -53.457
flat angles P-C4'-P energy: -39.578
tors. eta vs tors. theta energy: -31.639
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -542.239490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.239490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.888688 (E_RNA)
where:
Base-Base interactions energy: -279.896
where: short stacking energy: -164.055
Base-Backbone interact. energy: -0.597
local terms energy: -262.395474
where:
bonds (distance) C4'-P energy: -61.838
bonds (distance) P-C4' energy: -61.556
flat angles C4'-P-C4' energy: -65.757
flat angles P-C4'-P energy: -29.862
tors. eta vs tors. theta energy: -43.382
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -461.943640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.943640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.456573 (E_RNA)
where:
Base-Base interactions energy: -259.967
where: short stacking energy: -127.414
Base-Backbone interact. energy: 7.389
local terms energy: -209.878458
where:
bonds (distance) C4'-P energy: -51.443
bonds (distance) P-C4' energy: -53.482
flat angles C4'-P-C4' energy: -59.143
flat angles P-C4'-P energy: -38.518
tors. eta vs tors. theta energy: -7.292
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -460.143951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.143951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.560148 (E_RNA)
where:
Base-Base interactions energy: -246.610
where: short stacking energy: -114.350
Base-Backbone interact. energy: -3.310
local terms energy: -210.640506
where:
bonds (distance) C4'-P energy: -47.930
bonds (distance) P-C4' energy: -64.607
flat angles C4'-P-C4' energy: -58.532
flat angles P-C4'-P energy: -33.935
tors. eta vs tors. theta energy: -5.637
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -448.955677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.955677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.179412 (E_RNA)
where:
Base-Base interactions energy: -225.664
where: short stacking energy: -112.151
Base-Backbone interact. energy: -2.175
local terms energy: -221.340459
where:
bonds (distance) C4'-P energy: -61.453
bonds (distance) P-C4' energy: -63.297
flat angles C4'-P-C4' energy: -58.702
flat angles P-C4'-P energy: -21.981
tors. eta vs tors. theta energy: -15.908
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -1001.275654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.275654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.505628 (E_RNA)
where:
Base-Base interactions energy: -655.784
where: short stacking energy: -285.132
Base-Backbone interact. energy: 1.565
local terms energy: -347.286206
where:
bonds (distance) C4'-P energy: -64.472
bonds (distance) P-C4' energy: -73.011
flat angles C4'-P-C4' energy: -74.176
flat angles P-C4'-P energy: -49.038
tors. eta vs tors. theta energy: -86.590
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -924.797964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.797964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.889927 (E_RNA)
where:
Base-Base interactions energy: -630.945
where: short stacking energy: -269.359
Base-Backbone interact. energy: 3.848
local terms energy: -297.792334
where:
bonds (distance) C4'-P energy: -59.672
bonds (distance) P-C4' energy: -60.014
flat angles C4'-P-C4' energy: -68.311
flat angles P-C4'-P energy: -41.060
tors. eta vs tors. theta energy: -68.736
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -795.826564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.826564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.011171 (E_RNA)
where:
Base-Base interactions energy: -498.852
where: short stacking energy: -236.331
Base-Backbone interact. energy: -0.570
local terms energy: -296.589056
where:
bonds (distance) C4'-P energy: -61.586
bonds (distance) P-C4' energy: -59.288
flat angles C4'-P-C4' energy: -65.269
flat angles P-C4'-P energy: -50.418
tors. eta vs tors. theta energy: -60.029
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -798.602219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.602219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.859710 (E_RNA)
where:
Base-Base interactions energy: -507.626
where: short stacking energy: -215.062
Base-Backbone interact. energy: -1.050
local terms energy: -290.183840
where:
bonds (distance) C4'-P energy: -57.562
bonds (distance) P-C4' energy: -64.769
flat angles C4'-P-C4' energy: -72.135
flat angles P-C4'-P energy: -46.076
tors. eta vs tors. theta energy: -49.642
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -680.776911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.776911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.077192 (E_RNA)
where:
Base-Base interactions energy: -396.023
where: short stacking energy: -201.758
Base-Backbone interact. energy: -2.588
local terms energy: -282.466246
where:
bonds (distance) C4'-P energy: -57.383
bonds (distance) P-C4' energy: -73.969
flat angles C4'-P-C4' energy: -67.636
flat angles P-C4'-P energy: -38.861
tors. eta vs tors. theta energy: -44.619
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -568.314180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.314180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.659977 (E_RNA)
where:
Base-Base interactions energy: -313.213
where: short stacking energy: -166.920
Base-Backbone interact. energy: -1.270
local terms energy: -254.177739
where:
bonds (distance) C4'-P energy: -59.385
bonds (distance) P-C4' energy: -68.627
flat angles C4'-P-C4' energy: -59.177
flat angles P-C4'-P energy: -35.773
tors. eta vs tors. theta energy: -31.216
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -523.045774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.045774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.696474 (E_RNA)
where:
Base-Base interactions energy: -290.696
where: short stacking energy: -121.872
Base-Backbone interact. energy: -2.425
local terms energy: -230.575736
where:
bonds (distance) C4'-P energy: -56.431
bonds (distance) P-C4' energy: -69.608
flat angles C4'-P-C4' energy: -60.236
flat angles P-C4'-P energy: -43.307
tors. eta vs tors. theta energy: -0.993
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -475.152545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.152545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.282836 (E_RNA)
where:
Base-Base interactions energy: -226.257
where: short stacking energy: -123.224
Base-Backbone interact. energy: 0.932
local terms energy: -249.958216
where:
bonds (distance) C4'-P energy: -64.436
bonds (distance) P-C4' energy: -52.078
flat angles C4'-P-C4' energy: -67.003
flat angles P-C4'-P energy: -49.196
tors. eta vs tors. theta energy: -17.244
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -462.862844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.862844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.185207 (E_RNA)
where:
Base-Base interactions energy: -252.229
where: short stacking energy: -121.480
Base-Backbone interact. energy: 2.063
local terms energy: -213.018483
where:
bonds (distance) C4'-P energy: -55.140
bonds (distance) P-C4' energy: -56.095
flat angles C4'-P-C4' energy: -54.532
flat angles P-C4'-P energy: -34.792
tors. eta vs tors. theta energy: -12.459
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -423.014247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.014247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.656532 (E_RNA)
where:
Base-Base interactions energy: -234.870
where: short stacking energy: -98.757
Base-Backbone interact. energy: 1.515
local terms energy: -190.301152
where:
bonds (distance) C4'-P energy: -35.680
bonds (distance) P-C4' energy: -59.648
flat angles C4'-P-C4' energy: -49.213
flat angles P-C4'-P energy: -38.075
tors. eta vs tors. theta energy: -7.684
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -1025.307231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.307231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.503335 (E_RNA)
where:
Base-Base interactions energy: -672.890
where: short stacking energy: -292.136
Base-Backbone interact. energy: -2.229
local terms energy: -350.384781
where:
bonds (distance) C4'-P energy: -71.580
bonds (distance) P-C4' energy: -67.234
flat angles C4'-P-C4' energy: -72.598
flat angles P-C4'-P energy: -47.875
tors. eta vs tors. theta energy: -91.098
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -923.437771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.437771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.862591 (E_RNA)
where:
Base-Base interactions energy: -588.085
where: short stacking energy: -270.013
Base-Backbone interact. energy: -0.901
local terms energy: -334.876112
where:
bonds (distance) C4'-P energy: -64.979
bonds (distance) P-C4' energy: -75.577
flat angles C4'-P-C4' energy: -65.538
flat angles P-C4'-P energy: -46.567
tors. eta vs tors. theta energy: -82.215
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -783.699928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.699928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.834469 (E_RNA)
where:
Base-Base interactions energy: -491.368
where: short stacking energy: -217.527
Base-Backbone interact. energy: -0.416
local terms energy: -292.050270
where:
bonds (distance) C4'-P energy: -62.104
bonds (distance) P-C4' energy: -69.787
flat angles C4'-P-C4' energy: -68.618
flat angles P-C4'-P energy: -45.551
tors. eta vs tors. theta energy: -45.990
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -728.861202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.861202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.503568 (E_RNA)
where:
Base-Base interactions energy: -428.386
where: short stacking energy: -221.148
Base-Backbone interact. energy: -0.622
local terms energy: -300.495088
where:
bonds (distance) C4'-P energy: -72.344
bonds (distance) P-C4' energy: -65.964
flat angles C4'-P-C4' energy: -68.775
flat angles P-C4'-P energy: -43.604
tors. eta vs tors. theta energy: -49.808
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -671.190879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.190879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.310798 (E_RNA)
where:
Base-Base interactions energy: -404.985
where: short stacking energy: -179.912
Base-Backbone interact. energy: -0.489
local terms energy: -265.836279
where:
bonds (distance) C4'-P energy: -61.247
bonds (distance) P-C4' energy: -64.635
flat angles C4'-P-C4' energy: -61.491
flat angles P-C4'-P energy: -48.148
tors. eta vs tors. theta energy: -30.316
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -582.758262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.758262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.197900 (E_RNA)
where:
Base-Base interactions energy: -325.021
where: short stacking energy: -168.036
Base-Backbone interact. energy: 0.179
local terms energy: -258.355536
where:
bonds (distance) C4'-P energy: -69.884
bonds (distance) P-C4' energy: -62.434
flat angles C4'-P-C4' energy: -57.331
flat angles P-C4'-P energy: -46.016
tors. eta vs tors. theta energy: -22.691
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -510.419457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.419457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.780265 (E_RNA)
where:
Base-Base interactions energy: -256.157
where: short stacking energy: -129.921
Base-Backbone interact. energy: -2.048
local terms energy: -252.574973
where:
bonds (distance) C4'-P energy: -58.719
bonds (distance) P-C4' energy: -67.564
flat angles C4'-P-C4' energy: -62.803
flat angles P-C4'-P energy: -39.724
tors. eta vs tors. theta energy: -23.765
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -519.206092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.206092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.348132 (E_RNA)
where:
Base-Base interactions energy: -294.327
where: short stacking energy: -142.826
Base-Backbone interact. energy: -0.415
local terms energy: -224.606148
where:
bonds (distance) C4'-P energy: -65.867
bonds (distance) P-C4' energy: -56.872
flat angles C4'-P-C4' energy: -46.769
flat angles P-C4'-P energy: -40.260
tors. eta vs tors. theta energy: -14.838
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -429.117070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.117070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.461686 (E_RNA)
where:
Base-Base interactions energy: -223.791
where: short stacking energy: -116.921
Base-Backbone interact. energy: 0.852
local terms energy: -206.522256
where:
bonds (distance) C4'-P energy: -40.518
bonds (distance) P-C4' energy: -64.052
flat angles C4'-P-C4' energy: -63.127
flat angles P-C4'-P energy: -34.296
tors. eta vs tors. theta energy: -4.529
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -437.584437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.584437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.036946 (E_RNA)
where:
Base-Base interactions energy: -224.923
where: short stacking energy: -111.856
Base-Backbone interact. energy: 0.918
local terms energy: -214.031942
where:
bonds (distance) C4'-P energy: -58.520
bonds (distance) P-C4' energy: -59.077
flat angles C4'-P-C4' energy: -48.069
flat angles P-C4'-P energy: -35.999
tors. eta vs tors. theta energy: -12.366
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -998.928803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.928803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.514984 (E_RNA)
where:
Base-Base interactions energy: -657.786
where: short stacking energy: -278.715
Base-Backbone interact. energy: -0.361
local terms energy: -341.368924
where:
bonds (distance) C4'-P energy: -63.384
bonds (distance) P-C4' energy: -60.794
flat angles C4'-P-C4' energy: -74.921
flat angles P-C4'-P energy: -51.779
tors. eta vs tors. theta energy: -90.491
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -910.718974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.718974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.410203 (E_RNA)
where:
Base-Base interactions energy: -587.229
where: short stacking energy: -259.450
Base-Backbone interact. energy: 0.482
local terms energy: -324.663102
where:
bonds (distance) C4'-P energy: -68.559
bonds (distance) P-C4' energy: -68.228
flat angles C4'-P-C4' energy: -74.548
flat angles P-C4'-P energy: -41.238
tors. eta vs tors. theta energy: -72.091
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -862.749576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.749576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.299454 (E_RNA)
where:
Base-Base interactions energy: -558.070
where: short stacking energy: -245.883
Base-Backbone interact. energy: -1.445
local terms energy: -303.784183
where:
bonds (distance) C4'-P energy: -54.920
bonds (distance) P-C4' energy: -75.854
flat angles C4'-P-C4' energy: -71.852
flat angles P-C4'-P energy: -42.430
tors. eta vs tors. theta energy: -58.728
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -740.291156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.291156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.399726 (E_RNA)
where:
Base-Base interactions energy: -457.102
where: short stacking energy: -231.313
Base-Backbone interact. energy: -1.332
local terms energy: -282.965175
where:
bonds (distance) C4'-P energy: -55.777
bonds (distance) P-C4' energy: -65.444
flat angles C4'-P-C4' energy: -73.382
flat angles P-C4'-P energy: -32.674
tors. eta vs tors. theta energy: -55.688
Dist. restrs. and SS energy: 1.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -703.528605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.528605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.807508 (E_RNA)
where:
Base-Base interactions energy: -429.173
where: short stacking energy: -218.113
Base-Backbone interact. energy: -0.412
local terms energy: -274.222690
where:
bonds (distance) C4'-P energy: -65.319
bonds (distance) P-C4' energy: -57.581
flat angles C4'-P-C4' energy: -61.848
flat angles P-C4'-P energy: -35.726
tors. eta vs tors. theta energy: -53.748
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -593.397587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.397587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.489055 (E_RNA)
where:
Base-Base interactions energy: -348.497
where: short stacking energy: -180.652
Base-Backbone interact. energy: 2.782
local terms energy: -247.774522
where:
bonds (distance) C4'-P energy: -61.172
bonds (distance) P-C4' energy: -66.782
flat angles C4'-P-C4' energy: -56.433
flat angles P-C4'-P energy: -28.599
tors. eta vs tors. theta energy: -34.789
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -524.363717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.363717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.943646 (E_RNA)
where:
Base-Base interactions energy: -292.754
where: short stacking energy: -145.599
Base-Backbone interact. energy: -0.901
local terms energy: -231.289299
where:
bonds (distance) C4'-P energy: -63.100
bonds (distance) P-C4' energy: -51.555
flat angles C4'-P-C4' energy: -58.387
flat angles P-C4'-P energy: -35.003
tors. eta vs tors. theta energy: -23.244
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -496.631702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.631702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.802425 (E_RNA)
where:
Base-Base interactions energy: -273.130
where: short stacking energy: -114.626
Base-Backbone interact. energy: -0.762
local terms energy: -222.909623
where:
bonds (distance) C4'-P energy: -60.595
bonds (distance) P-C4' energy: -62.232
flat angles C4'-P-C4' energy: -56.942
flat angles P-C4'-P energy: -22.797
tors. eta vs tors. theta energy: -20.344
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -458.149102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.149102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.782089 (E_RNA)
where:
Base-Base interactions energy: -263.953
where: short stacking energy: -124.621
Base-Backbone interact. energy: 0.541
local terms energy: -195.369999
where:
bonds (distance) C4'-P energy: -57.516
bonds (distance) P-C4' energy: -45.884
flat angles C4'-P-C4' energy: -51.549
flat angles P-C4'-P energy: -28.059
tors. eta vs tors. theta energy: -12.361
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -416.198883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.198883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.418785 (E_RNA)
where:
Base-Base interactions energy: -242.605
where: short stacking energy: -114.924
Base-Backbone interact. energy: 0.860
local terms energy: -174.673917
where:
bonds (distance) C4'-P energy: -36.690
bonds (distance) P-C4' energy: -45.842
flat angles C4'-P-C4' energy: -53.637
flat angles P-C4'-P energy: -42.326
tors. eta vs tors. theta energy: 3.821
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -984.443937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.443937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.589325 (E_RNA)
where:
Base-Base interactions energy: -656.141
where: short stacking energy: -287.459
Base-Backbone interact. energy: -1.463
local terms energy: -326.984616
where:
bonds (distance) C4'-P energy: -71.256
bonds (distance) P-C4' energy: -72.212
flat angles C4'-P-C4' energy: -62.051
flat angles P-C4'-P energy: -45.709
tors. eta vs tors. theta energy: -75.758
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -903.511587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.511587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.744721 (E_RNA)
where:
Base-Base interactions energy: -577.053
where: short stacking energy: -253.864
Base-Backbone interact. energy: -1.730
local terms energy: -324.961395
where:
bonds (distance) C4'-P energy: -68.875
bonds (distance) P-C4' energy: -76.396
flat angles C4'-P-C4' energy: -68.032
flat angles P-C4'-P energy: -40.820
tors. eta vs tors. theta energy: -70.839
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -936.007605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.007605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.439950 (E_RNA)
where:
Base-Base interactions energy: -624.744
where: short stacking energy: -279.039
Base-Backbone interact. energy: -0.514
local terms energy: -311.182417
where:
bonds (distance) C4'-P energy: -60.717
bonds (distance) P-C4' energy: -66.850
flat angles C4'-P-C4' energy: -73.739
flat angles P-C4'-P energy: -42.743
tors. eta vs tors. theta energy: -67.133
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -744.622873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.622873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.694278 (E_RNA)
where:
Base-Base interactions energy: -466.919
where: short stacking energy: -231.034
Base-Backbone interact. energy: -2.214
local terms energy: -275.561800
where:
bonds (distance) C4'-P energy: -64.924
bonds (distance) P-C4' energy: -57.559
flat angles C4'-P-C4' energy: -62.930
flat angles P-C4'-P energy: -43.978
tors. eta vs tors. theta energy: -46.170
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -687.215092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.215092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.548845 (E_RNA)
where:
Base-Base interactions energy: -420.717
where: short stacking energy: -193.890
Base-Backbone interact. energy: -2.170
local terms energy: -264.662707
where:
bonds (distance) C4'-P energy: -64.288
bonds (distance) P-C4' energy: -55.280
flat angles C4'-P-C4' energy: -62.484
flat angles P-C4'-P energy: -47.136
tors. eta vs tors. theta energy: -35.475
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -589.403076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.403076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.590293 (E_RNA)
where:
Base-Base interactions energy: -326.102
where: short stacking energy: -175.414
Base-Backbone interact. energy: 1.180
local terms energy: -264.668104
where:
bonds (distance) C4'-P energy: -73.774
bonds (distance) P-C4' energy: -57.182
flat angles C4'-P-C4' energy: -53.866
flat angles P-C4'-P energy: -35.748
tors. eta vs tors. theta energy: -44.099
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -540.980859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.980859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.165659 (E_RNA)
where:
Base-Base interactions energy: -307.239
where: short stacking energy: -146.643
Base-Backbone interact. energy: -0.180
local terms energy: -233.746693
where:
bonds (distance) C4'-P energy: -59.185
bonds (distance) P-C4' energy: -60.268
flat angles C4'-P-C4' energy: -58.621
flat angles P-C4'-P energy: -36.780
tors. eta vs tors. theta energy: -18.892
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -463.460586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.460586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.411264 (E_RNA)
where:
Base-Base interactions energy: -234.810
where: short stacking energy: -125.710
Base-Backbone interact. energy: 0.406
local terms energy: -230.007015
where:
bonds (distance) C4'-P energy: -53.731
bonds (distance) P-C4' energy: -64.435
flat angles C4'-P-C4' energy: -69.007
flat angles P-C4'-P energy: -27.806
tors. eta vs tors. theta energy: -15.029
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -484.405405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.405405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.017207 (E_RNA)
where:
Base-Base interactions energy: -257.543
where: short stacking energy: -140.783
Base-Backbone interact. energy: -0.600
local terms energy: -226.874117
where:
bonds (distance) C4'-P energy: -51.277
bonds (distance) P-C4' energy: -65.428
flat angles C4'-P-C4' energy: -47.117
flat angles P-C4'-P energy: -34.791
tors. eta vs tors. theta energy: -28.261
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -405.031397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.031397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.280185 (E_RNA)
where:
Base-Base interactions energy: -208.679
where: short stacking energy: -93.352
Base-Backbone interact. energy: -0.885
local terms energy: -195.716255
where:
bonds (distance) C4'-P energy: -59.281
bonds (distance) P-C4' energy: -47.024
flat angles C4'-P-C4' energy: -59.944
flat angles P-C4'-P energy: -30.783
tors. eta vs tors. theta energy: 1.315
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -1002.556341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.556341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.706865 (E_RNA)
where:
Base-Base interactions energy: -666.627
where: short stacking energy: -300.548
Base-Backbone interact. energy: -1.115
local terms energy: -334.964881
where:
bonds (distance) C4'-P energy: -71.636
bonds (distance) P-C4' energy: -63.926
flat angles C4'-P-C4' energy: -72.164
flat angles P-C4'-P energy: -49.485
tors. eta vs tors. theta energy: -77.753
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -891.287557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.287557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.382500 (E_RNA)
where:
Base-Base interactions energy: -580.886
where: short stacking energy: -266.558
Base-Backbone interact. energy: 1.500
local terms energy: -311.996335
where:
bonds (distance) C4'-P energy: -61.162
bonds (distance) P-C4' energy: -68.383
flat angles C4'-P-C4' energy: -65.562
flat angles P-C4'-P energy: -41.241
tors. eta vs tors. theta energy: -75.649
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -949.918515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.918515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.958878 (E_RNA)
where:
Base-Base interactions energy: -617.041
where: short stacking energy: -257.081
Base-Backbone interact. energy: -1.184
local terms energy: -331.733732
where:
bonds (distance) C4'-P energy: -63.228
bonds (distance) P-C4' energy: -66.748
flat angles C4'-P-C4' energy: -79.288
flat angles P-C4'-P energy: -44.648
tors. eta vs tors. theta energy: -77.821
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -718.029225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.029225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.138643 (E_RNA)
where:
Base-Base interactions energy: -431.878
where: short stacking energy: -217.077
Base-Backbone interact. energy: -0.170
local terms energy: -286.091040
where:
bonds (distance) C4'-P energy: -58.209
bonds (distance) P-C4' energy: -66.847
flat angles C4'-P-C4' energy: -72.104
flat angles P-C4'-P energy: -38.624
tors. eta vs tors. theta energy: -50.308
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -701.922539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.922539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.424803 (E_RNA)
where:
Base-Base interactions energy: -429.221
where: short stacking energy: -181.780
Base-Backbone interact. energy: -2.194
local terms energy: -271.009562
where:
bonds (distance) C4'-P energy: -71.651
bonds (distance) P-C4' energy: -58.921
flat angles C4'-P-C4' energy: -64.064
flat angles P-C4'-P energy: -42.410
tors. eta vs tors. theta energy: -33.962
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -584.045089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.045089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.765527 (E_RNA)
where:
Base-Base interactions energy: -328.190
where: short stacking energy: -165.356
Base-Backbone interact. energy: -0.815
local terms energy: -255.759958
where:
bonds (distance) C4'-P energy: -53.139
bonds (distance) P-C4' energy: -70.460
flat angles C4'-P-C4' energy: -56.742
flat angles P-C4'-P energy: -37.381
tors. eta vs tors. theta energy: -38.038
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -518.350477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.350477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.688947 (E_RNA)
where:
Base-Base interactions energy: -277.719
where: short stacking energy: -129.378
Base-Backbone interact. energy: -1.652
local terms energy: -239.317999
where:
bonds (distance) C4'-P energy: -58.172
bonds (distance) P-C4' energy: -67.211
flat angles C4'-P-C4' energy: -64.413
flat angles P-C4'-P energy: -34.954
tors. eta vs tors. theta energy: -14.568
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 28
Temperature: 1.250000
Total energy: -462.039556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.039556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.998778 (E_RNA)
where:
Base-Base interactions energy: -247.333
where: short stacking energy: -130.925
Base-Backbone interact. energy: -0.722
local terms energy: -214.942958
where:
bonds (distance) C4'-P energy: -48.729
bonds (distance) P-C4' energy: -63.523
flat angles C4'-P-C4' energy: -51.987
flat angles P-C4'-P energy: -31.293
tors. eta vs tors. theta energy: -19.412
Dist. restrs. and SS energy: 0.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -486.334350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.334350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.669293 (E_RNA)
where:
Base-Base interactions energy: -277.273
where: short stacking energy: -148.127
Base-Backbone interact. energy: 0.455
local terms energy: -209.851567
where:
bonds (distance) C4'-P energy: -50.680
bonds (distance) P-C4' energy: -46.492
flat angles C4'-P-C4' energy: -53.472
flat angles P-C4'-P energy: -37.348
tors. eta vs tors. theta energy: -21.860
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -427.905700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.905700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.784345 (E_RNA)
where:
Base-Base interactions energy: -240.132
where: short stacking energy: -103.317
Base-Backbone interact. energy: 0.592
local terms energy: -190.244496
where:
bonds (distance) C4'-P energy: -61.337
bonds (distance) P-C4' energy: -55.858
flat angles C4'-P-C4' energy: -41.390
flat angles P-C4'-P energy: -34.749
tors. eta vs tors. theta energy: 3.090
Dist. restrs. and SS energy: 1.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -1029.812690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.812690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.936330 (E_RNA)
where:
Base-Base interactions energy: -683.432
where: short stacking energy: -286.573
Base-Backbone interact. energy: -1.322
local terms energy: -345.182901
where:
bonds (distance) C4'-P energy: -69.416
bonds (distance) P-C4' energy: -69.290
flat angles C4'-P-C4' energy: -69.947
flat angles P-C4'-P energy: -48.342
tors. eta vs tors. theta energy: -88.188
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -968.697010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.697010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.795722 (E_RNA)
where:
Base-Base interactions energy: -620.206
where: short stacking energy: -294.948
Base-Backbone interact. energy: 0.658
local terms energy: -349.247517
where:
bonds (distance) C4'-P energy: -66.925
bonds (distance) P-C4' energy: -74.424
flat angles C4'-P-C4' energy: -68.291
flat angles P-C4'-P energy: -44.307
tors. eta vs tors. theta energy: -95.301
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -866.051923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.051923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.118800 (E_RNA)
where:
Base-Base interactions energy: -557.584
where: short stacking energy: -249.780
Base-Backbone interact. energy: 2.358
local terms energy: -310.892498
where:
bonds (distance) C4'-P energy: -68.798
bonds (distance) P-C4' energy: -60.079
flat angles C4'-P-C4' energy: -70.592
flat angles P-C4'-P energy: -44.764
tors. eta vs tors. theta energy: -66.660
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -789.139364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.139364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.351402 (E_RNA)
where:
Base-Base interactions energy: -488.381
where: short stacking energy: -257.667
Base-Backbone interact. energy: -0.534
local terms energy: -300.436137
where:
bonds (distance) C4'-P energy: -66.004
bonds (distance) P-C4' energy: -51.905
flat angles C4'-P-C4' energy: -67.332
flat angles P-C4'-P energy: -40.951
tors. eta vs tors. theta energy: -74.244
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -744.362814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.362814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.802608 (E_RNA)
where:
Base-Base interactions energy: -443.405
where: short stacking energy: -218.267
Base-Backbone interact. energy: -1.744
local terms energy: -299.654097
where:
bonds (distance) C4'-P energy: -67.221
bonds (distance) P-C4' energy: -63.317
flat angles C4'-P-C4' energy: -56.184
flat angles P-C4'-P energy: -47.218
tors. eta vs tors. theta energy: -65.714
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -610.403104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.403104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.007344 (E_RNA)
where:
Base-Base interactions energy: -349.554
where: short stacking energy: -171.459
Base-Backbone interact. energy: 0.565
local terms energy: -262.018640
where:
bonds (distance) C4'-P energy: -57.301
bonds (distance) P-C4' energy: -64.849
flat angles C4'-P-C4' energy: -66.253
flat angles P-C4'-P energy: -41.087
tors. eta vs tors. theta energy: -32.530
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -532.731208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.731208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.793364 (E_RNA)
where:
Base-Base interactions energy: -289.749
where: short stacking energy: -142.870
Base-Backbone interact. energy: -1.379
local terms energy: -241.665580
where:
bonds (distance) C4'-P energy: -71.363
bonds (distance) P-C4' energy: -54.389
flat angles C4'-P-C4' energy: -50.867
flat angles P-C4'-P energy: -46.835
tors. eta vs tors. theta energy: -18.211
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -507.781986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.781986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.987580 (E_RNA)
where:
Base-Base interactions energy: -301.285
where: short stacking energy: -135.508
Base-Backbone interact. energy: -1.647
local terms energy: -205.055305
where:
bonds (distance) C4'-P energy: -64.647
bonds (distance) P-C4' energy: -48.907
flat angles C4'-P-C4' energy: -52.397
flat angles P-C4'-P energy: -31.474
tors. eta vs tors. theta energy: -7.631
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -459.515943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.515943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.261972 (E_RNA)
where:
Base-Base interactions energy: -236.183
where: short stacking energy: -107.951
Base-Backbone interact. energy: 2.096
local terms energy: -226.175443
where:
bonds (distance) C4'-P energy: -58.141
bonds (distance) P-C4' energy: -59.933
flat angles C4'-P-C4' energy: -61.090
flat angles P-C4'-P energy: -41.596
tors. eta vs tors. theta energy: -5.415
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -434.003324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.003324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.336550 (E_RNA)
where:
Base-Base interactions energy: -222.237
where: short stacking energy: -114.378
Base-Backbone interact. energy: 0.717
local terms energy: -212.817366
where:
bonds (distance) C4'-P energy: -65.593
bonds (distance) P-C4' energy: -56.951
flat angles C4'-P-C4' energy: -61.404
flat angles P-C4'-P energy: -27.673
tors. eta vs tors. theta energy: -1.197
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -1006.832105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.832105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.832394 (E_RNA)
where:
Base-Base interactions energy: -644.403
where: short stacking energy: -290.247
Base-Backbone interact. energy: 0.704
local terms energy: -363.132979
where:
bonds (distance) C4'-P energy: -77.024
bonds (distance) P-C4' energy: -76.358
flat angles C4'-P-C4' energy: -72.812
flat angles P-C4'-P energy: -44.732
tors. eta vs tors. theta energy: -92.206
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -944.152880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.152880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.238561 (E_RNA)
where:
Base-Base interactions energy: -610.215
where: short stacking energy: -269.498
Base-Backbone interact. energy: -0.548
local terms energy: -333.475232
where:
bonds (distance) C4'-P energy: -69.028
bonds (distance) P-C4' energy: -72.894
flat angles C4'-P-C4' energy: -62.433
flat angles P-C4'-P energy: -43.427
tors. eta vs tors. theta energy: -85.692
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -872.963728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.963728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.554190 (E_RNA)
where:
Base-Base interactions energy: -552.653
where: short stacking energy: -243.423
Base-Backbone interact. energy: -2.457
local terms energy: -318.444115
where:
bonds (distance) C4'-P energy: -64.164
bonds (distance) P-C4' energy: -73.360
flat angles C4'-P-C4' energy: -68.522
flat angles P-C4'-P energy: -42.243
tors. eta vs tors. theta energy: -70.155
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -734.240485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.240485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.289990 (E_RNA)
where:
Base-Base interactions energy: -458.577
where: short stacking energy: -222.000
Base-Backbone interact. energy: 0.931
local terms energy: -276.644109
where:
bonds (distance) C4'-P energy: -57.401
bonds (distance) P-C4' energy: -55.423
flat angles C4'-P-C4' energy: -66.383
flat angles P-C4'-P energy: -38.430
tors. eta vs tors. theta energy: -59.007
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -712.694888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.694888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.219273 (E_RNA)
where:
Base-Base interactions energy: -443.477
where: short stacking energy: -219.480
Base-Backbone interact. energy: -2.171
local terms energy: -267.571613
where:
bonds (distance) C4'-P energy: -47.044
bonds (distance) P-C4' energy: -49.303
flat angles C4'-P-C4' energy: -67.562
flat angles P-C4'-P energy: -47.738
tors. eta vs tors. theta energy: -55.926
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -592.031910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.031910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.116289 (E_RNA)
where:
Base-Base interactions energy: -355.699
where: short stacking energy: -168.641
Base-Backbone interact. energy: 0.093
local terms energy: -236.510336
where:
bonds (distance) C4'-P energy: -53.545
bonds (distance) P-C4' energy: -65.206
flat angles C4'-P-C4' energy: -61.463
flat angles P-C4'-P energy: -21.840
tors. eta vs tors. theta energy: -34.457
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -564.778061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.778061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.954878 (E_RNA)
where:
Base-Base interactions energy: -316.223
where: short stacking energy: -163.587
Base-Backbone interact. energy: -0.491
local terms energy: -248.241295
where:
bonds (distance) C4'-P energy: -57.908
bonds (distance) P-C4' energy: -67.273
flat angles C4'-P-C4' energy: -56.709
flat angles P-C4'-P energy: -31.167
tors. eta vs tors. theta energy: -35.185
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -509.623691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.623691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.089113 (E_RNA)
where:
Base-Base interactions energy: -265.114
where: short stacking energy: -132.117
Base-Backbone interact. energy: -1.035
local terms energy: -243.940018
where:
bonds (distance) C4'-P energy: -57.044
bonds (distance) P-C4' energy: -74.044
flat angles C4'-P-C4' energy: -59.369
flat angles P-C4'-P energy: -35.207
tors. eta vs tors. theta energy: -18.277
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -445.623582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.623582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.540908 (E_RNA)
where:
Base-Base interactions energy: -240.656
where: short stacking energy: -100.016
Base-Backbone interact. energy: -0.541
local terms energy: -209.343965
where:
bonds (distance) C4'-P energy: -56.789
bonds (distance) P-C4' energy: -61.419
flat angles C4'-P-C4' energy: -59.106
flat angles P-C4'-P energy: -39.093
tors. eta vs tors. theta energy: 7.062
Dist. restrs. and SS energy: 4.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -431.307512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.307512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.429787 (E_RNA)
where:
Base-Base interactions energy: -211.583
where: short stacking energy: -113.769
Base-Backbone interact. energy: -0.040
local terms energy: -221.806664
where:
bonds (distance) C4'-P energy: -59.658
bonds (distance) P-C4' energy: -54.194
flat angles C4'-P-C4' energy: -56.301
flat angles P-C4'-P energy: -36.534
tors. eta vs tors. theta energy: -15.119
Dist. restrs. and SS energy: 2.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -1007.855949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.855949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.948551 (E_RNA)
where:
Base-Base interactions energy: -658.868
where: short stacking energy: -296.423
Base-Backbone interact. energy: -2.948
local terms energy: -346.132832
where:
bonds (distance) C4'-P energy: -67.524
bonds (distance) P-C4' energy: -75.638
flat angles C4'-P-C4' energy: -73.861
flat angles P-C4'-P energy: -46.575
tors. eta vs tors. theta energy: -82.535
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -943.525822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.525822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.629019 (E_RNA)
where:
Base-Base interactions energy: -624.964
where: short stacking energy: -289.952
Base-Backbone interact. energy: 0.758
local terms energy: -319.423097
where:
bonds (distance) C4'-P energy: -66.839
bonds (distance) P-C4' energy: -62.586
flat angles C4'-P-C4' energy: -71.948
flat angles P-C4'-P energy: -43.888
tors. eta vs tors. theta energy: -74.161
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -882.853034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.853034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.287667 (E_RNA)
where:
Base-Base interactions energy: -568.476
where: short stacking energy: -251.560
Base-Backbone interact. energy: -1.135
local terms energy: -313.676676
where:
bonds (distance) C4'-P energy: -65.505
bonds (distance) P-C4' energy: -72.369
flat angles C4'-P-C4' energy: -70.626
flat angles P-C4'-P energy: -33.272
tors. eta vs tors. theta energy: -71.904
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -773.883056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.883056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.961133 (E_RNA)
where:
Base-Base interactions energy: -476.131
where: short stacking energy: -230.729
Base-Backbone interact. energy: -1.010
local terms energy: -296.820482
where:
bonds (distance) C4'-P energy: -59.193
bonds (distance) P-C4' energy: -62.239
flat angles C4'-P-C4' energy: -73.873
flat angles P-C4'-P energy: -43.172
tors. eta vs tors. theta energy: -58.343
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -706.923798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.923798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.182485 (E_RNA)
where:
Base-Base interactions energy: -431.338
where: short stacking energy: -197.568
Base-Backbone interact. energy: -1.978
local terms energy: -273.866513
where:
bonds (distance) C4'-P energy: -51.255
bonds (distance) P-C4' energy: -73.017
flat angles C4'-P-C4' energy: -59.976
flat angles P-C4'-P energy: -42.485
tors. eta vs tors. theta energy: -47.133
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -585.216320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.216320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.317057 (E_RNA)
where:
Base-Base interactions energy: -338.062
where: short stacking energy: -170.648
Base-Backbone interact. energy: -0.128
local terms energy: -247.126691
where:
bonds (distance) C4'-P energy: -70.303
bonds (distance) P-C4' energy: -53.217
flat angles C4'-P-C4' energy: -50.114
flat angles P-C4'-P energy: -33.694
tors. eta vs tors. theta energy: -39.799
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -542.728784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.728784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.804328 (E_RNA)
where:
Base-Base interactions energy: -337.248
where: short stacking energy: -152.989
Base-Backbone interact. energy: 0.169
local terms energy: -205.725700
where:
bonds (distance) C4'-P energy: -36.819
bonds (distance) P-C4' energy: -47.808
flat angles C4'-P-C4' energy: -56.253
flat angles P-C4'-P energy: -42.945
tors. eta vs tors. theta energy: -21.901
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -497.180690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.180690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.277275 (E_RNA)
where:
Base-Base interactions energy: -271.253
where: short stacking energy: -138.353
Base-Backbone interact. energy: 0.507
local terms energy: -226.531332
where:
bonds (distance) C4'-P energy: -70.488
bonds (distance) P-C4' energy: -53.138
flat angles C4'-P-C4' energy: -46.322
flat angles P-C4'-P energy: -32.929
tors. eta vs tors. theta energy: -23.654
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -447.545835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.545835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.122170 (E_RNA)
where:
Base-Base interactions energy: -235.628
where: short stacking energy: -118.686
Base-Backbone interact. energy: 2.118
local terms energy: -214.612413
where:
bonds (distance) C4'-P energy: -65.180
bonds (distance) P-C4' energy: -51.430
flat angles C4'-P-C4' energy: -51.787
flat angles P-C4'-P energy: -23.783
tors. eta vs tors. theta energy: -22.432
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -431.913324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.913324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.034613 (E_RNA)
where:
Base-Base interactions energy: -228.688
where: short stacking energy: -106.425
Base-Backbone interact. energy: -0.468
local terms energy: -202.877877
where:
bonds (distance) C4'-P energy: -60.876
bonds (distance) P-C4' energy: -55.739
flat angles C4'-P-C4' energy: -53.479
flat angles P-C4'-P energy: -29.025
tors. eta vs tors. theta energy: -3.759
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -1025.692480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.692480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.836826 (E_RNA)
where:
Base-Base interactions energy: -669.588
where: short stacking energy: -297.876
Base-Backbone interact. energy: -2.499
local terms energy: -353.749759
where:
bonds (distance) C4'-P energy: -77.914
bonds (distance) P-C4' energy: -68.082
flat angles C4'-P-C4' energy: -71.890
flat angles P-C4'-P energy: -46.164
tors. eta vs tors. theta energy: -89.700
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -978.294778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.294778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.325653 (E_RNA)
where:
Base-Base interactions energy: -629.293
where: short stacking energy: -284.077
Base-Backbone interact. energy: -2.667
local terms energy: -346.365290
where:
bonds (distance) C4'-P energy: -76.335
bonds (distance) P-C4' energy: -72.356
flat angles C4'-P-C4' energy: -74.073
flat angles P-C4'-P energy: -47.667
tors. eta vs tors. theta energy: -75.934
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -868.418351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.418351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.473438 (E_RNA)
where:
Base-Base interactions energy: -561.516
where: short stacking energy: -251.712
Base-Backbone interact. energy: -2.101
local terms energy: -304.856749
where:
bonds (distance) C4'-P energy: -67.269
bonds (distance) P-C4' energy: -56.183
flat angles C4'-P-C4' energy: -60.750
flat angles P-C4'-P energy: -48.331
tors. eta vs tors. theta energy: -72.323
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -775.095228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.095228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.411419 (E_RNA)
where:
Base-Base interactions energy: -468.646
where: short stacking energy: -227.615
Base-Backbone interact. energy: -1.030
local terms energy: -305.734704
where:
bonds (distance) C4'-P energy: -54.080
bonds (distance) P-C4' energy: -73.300
flat angles C4'-P-C4' energy: -69.846
flat angles P-C4'-P energy: -47.903
tors. eta vs tors. theta energy: -60.605
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -678.227973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.227973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.844590 (E_RNA)
where:
Base-Base interactions energy: -377.715
where: short stacking energy: -203.745
Base-Backbone interact. energy: -1.847
local terms energy: -299.282195
where:
bonds (distance) C4'-P energy: -60.207
bonds (distance) P-C4' energy: -70.661
flat angles C4'-P-C4' energy: -61.046
flat angles P-C4'-P energy: -54.114
tors. eta vs tors. theta energy: -53.254
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -613.794517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.794517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.331792 (E_RNA)
where:
Base-Base interactions energy: -362.258
where: short stacking energy: -174.404
Base-Backbone interact. energy: -0.875
local terms energy: -251.199190
where:
bonds (distance) C4'-P energy: -61.586
bonds (distance) P-C4' energy: -46.696
flat angles C4'-P-C4' energy: -62.137
flat angles P-C4'-P energy: -37.600
tors. eta vs tors. theta energy: -43.180
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -549.744509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.744509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.228502 (E_RNA)
where:
Base-Base interactions energy: -296.553
where: short stacking energy: -149.547
Base-Backbone interact. energy: -1.132
local terms energy: -252.543543
where:
bonds (distance) C4'-P energy: -54.734
bonds (distance) P-C4' energy: -71.911
flat angles C4'-P-C4' energy: -58.838
flat angles P-C4'-P energy: -37.561
tors. eta vs tors. theta energy: -29.499
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -477.902603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.902603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.141995 (E_RNA)
where:
Base-Base interactions energy: -265.409
where: short stacking energy: -147.377
Base-Backbone interact. energy: -0.836
local terms energy: -211.897129
where:
bonds (distance) C4'-P energy: -46.468
bonds (distance) P-C4' energy: -47.978
flat angles C4'-P-C4' energy: -54.376
flat angles P-C4'-P energy: -39.092
tors. eta vs tors. theta energy: -23.983
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -451.964286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.964286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.164095 (E_RNA)
where:
Base-Base interactions energy: -230.617
where: short stacking energy: -128.781
Base-Backbone interact. energy: -0.763
local terms energy: -221.784072
where:
bonds (distance) C4'-P energy: -55.176
bonds (distance) P-C4' energy: -59.875
flat angles C4'-P-C4' energy: -60.619
flat angles P-C4'-P energy: -32.260
tors. eta vs tors. theta energy: -13.854
Dist. restrs. and SS energy: 1.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -439.986422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.986422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.140984 (E_RNA)
where:
Base-Base interactions energy: -256.774
where: short stacking energy: -132.278
Base-Backbone interact. energy: 2.032
local terms energy: -185.398767
where:
bonds (distance) C4'-P energy: -52.752
bonds (distance) P-C4' energy: -48.196
flat angles C4'-P-C4' energy: -48.851
flat angles P-C4'-P energy: -27.254
tors. eta vs tors. theta energy: -8.346
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -1014.299997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.299997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.378039 (E_RNA)
where:
Base-Base interactions energy: -659.645
where: short stacking energy: -308.111
Base-Backbone interact. energy: -3.468
local terms energy: -351.265366
where:
bonds (distance) C4'-P energy: -57.565
bonds (distance) P-C4' energy: -77.093
flat angles C4'-P-C4' energy: -80.068
flat angles P-C4'-P energy: -48.582
tors. eta vs tors. theta energy: -87.957
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -991.961976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.961976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.259834 (E_RNA)
where:
Base-Base interactions energy: -651.614
where: short stacking energy: -272.936
Base-Backbone interact. energy: -1.304
local terms energy: -339.342131
where:
bonds (distance) C4'-P energy: -65.135
bonds (distance) P-C4' energy: -70.384
flat angles C4'-P-C4' energy: -76.684
flat angles P-C4'-P energy: -46.450
tors. eta vs tors. theta energy: -80.690
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -894.797360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.797360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.910787 (E_RNA)
where:
Base-Base interactions energy: -587.029
where: short stacking energy: -306.635
Base-Backbone interact. energy: -0.825
local terms energy: -307.056032
where:
bonds (distance) C4'-P energy: -57.558
bonds (distance) P-C4' energy: -60.823
flat angles C4'-P-C4' energy: -68.678
flat angles P-C4'-P energy: -34.188
tors. eta vs tors. theta energy: -85.809
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -738.299680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.299680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.498642 (E_RNA)
where:
Base-Base interactions energy: -435.020
where: short stacking energy: -207.168
Base-Backbone interact. energy: -0.869
local terms energy: -302.609405
where:
bonds (distance) C4'-P energy: -68.612
bonds (distance) P-C4' energy: -73.631
flat angles C4'-P-C4' energy: -68.429
flat angles P-C4'-P energy: -41.924
tors. eta vs tors. theta energy: -50.014
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -610.745542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.745542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.161625 (E_RNA)
where:
Base-Base interactions energy: -342.967
where: short stacking energy: -176.815
Base-Backbone interact. energy: -0.961
local terms energy: -267.233659
where:
bonds (distance) C4'-P energy: -56.371
bonds (distance) P-C4' energy: -58.758
flat angles C4'-P-C4' energy: -53.356
flat angles P-C4'-P energy: -46.569
tors. eta vs tors. theta energy: -52.179
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -605.318996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.318996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.614003 (E_RNA)
where:
Base-Base interactions energy: -350.809
where: short stacking energy: -183.876
Base-Backbone interact. energy: 1.456
local terms energy: -256.260811
where:
bonds (distance) C4'-P energy: -51.362
bonds (distance) P-C4' energy: -65.286
flat angles C4'-P-C4' energy: -63.092
flat angles P-C4'-P energy: -44.750
tors. eta vs tors. theta energy: -31.771
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -486.439775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.439775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.205131 (E_RNA)
where:
Base-Base interactions energy: -270.842
where: short stacking energy: -151.532
Base-Backbone interact. energy: -1.565
local terms energy: -214.798090
where:
bonds (distance) C4'-P energy: -53.328
bonds (distance) P-C4' energy: -55.704
flat angles C4'-P-C4' energy: -44.108
flat angles P-C4'-P energy: -42.286
tors. eta vs tors. theta energy: -19.372
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -464.066420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.066420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.215054 (E_RNA)
where:
Base-Base interactions energy: -245.867
where: short stacking energy: -120.916
Base-Backbone interact. energy: -1.608
local terms energy: -216.740071
where:
bonds (distance) C4'-P energy: -53.079
bonds (distance) P-C4' energy: -72.019
flat angles C4'-P-C4' energy: -56.341
flat angles P-C4'-P energy: -31.650
tors. eta vs tors. theta energy: -3.651
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -454.438892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.438892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.798755 (E_RNA)
where:
Base-Base interactions energy: -226.774
where: short stacking energy: -113.140
Base-Backbone interact. energy: -1.621
local terms energy: -226.403924
where:
bonds (distance) C4'-P energy: -57.402
bonds (distance) P-C4' energy: -63.207
flat angles C4'-P-C4' energy: -63.724
flat angles P-C4'-P energy: -28.497
tors. eta vs tors. theta energy: -13.574
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -409.470791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.470791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.363094 (E_RNA)
where:
Base-Base interactions energy: -215.525
where: short stacking energy: -118.012
Base-Backbone interact. energy: -1.708
local terms energy: -194.130342
where:
bonds (distance) C4'-P energy: -62.200
bonds (distance) P-C4' energy: -50.589
flat angles C4'-P-C4' energy: -56.251
flat angles P-C4'-P energy: -24.906
tors. eta vs tors. theta energy: -0.184
Dist. restrs. and SS energy: 1.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -1042.876382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.876382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.931883 (E_RNA)
where:
Base-Base interactions energy: -675.973
where: short stacking energy: -322.121
Base-Backbone interact. energy: 0.343
local terms energy: -367.302460
where:
bonds (distance) C4'-P energy: -67.992
bonds (distance) P-C4' energy: -74.492
flat angles C4'-P-C4' energy: -77.414
flat angles P-C4'-P energy: -49.138
tors. eta vs tors. theta energy: -98.267
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -995.313325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.313325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.602473 (E_RNA)
where:
Base-Base interactions energy: -643.636
where: short stacking energy: -273.034
Base-Backbone interact. energy: -2.046
local terms energy: -349.920178
where:
bonds (distance) C4'-P energy: -64.642
bonds (distance) P-C4' energy: -66.910
flat angles C4'-P-C4' energy: -78.247
flat angles P-C4'-P energy: -55.314
tors. eta vs tors. theta energy: -84.806
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -913.976127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.976127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.168807 (E_RNA)
where:
Base-Base interactions energy: -569.472
where: short stacking energy: -260.359
Base-Backbone interact. energy: -2.702
local terms energy: -341.994383
where:
bonds (distance) C4'-P energy: -67.252
bonds (distance) P-C4' energy: -73.651
flat angles C4'-P-C4' energy: -70.132
flat angles P-C4'-P energy: -43.198
tors. eta vs tors. theta energy: -87.762
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -735.376366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.376366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.259426 (E_RNA)
where:
Base-Base interactions energy: -435.858
where: short stacking energy: -221.171
Base-Backbone interact. energy: 1.727
local terms energy: -302.128193
where:
bonds (distance) C4'-P energy: -60.964
bonds (distance) P-C4' energy: -68.830
flat angles C4'-P-C4' energy: -79.377
flat angles P-C4'-P energy: -41.081
tors. eta vs tors. theta energy: -51.877
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -592.984038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.984038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.984186 (E_RNA)
where:
Base-Base interactions energy: -335.542
where: short stacking energy: -156.369
Base-Backbone interact. energy: 3.492
local terms energy: -260.934083
where:
bonds (distance) C4'-P energy: -60.029
bonds (distance) P-C4' energy: -74.552
flat angles C4'-P-C4' energy: -59.633
flat angles P-C4'-P energy: -38.638
tors. eta vs tors. theta energy: -28.082
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -615.416518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.416518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.502862 (E_RNA)
where:
Base-Base interactions energy: -354.827
where: short stacking energy: -164.169
Base-Backbone interact. energy: -0.960
local terms energy: -259.715605
where:
bonds (distance) C4'-P energy: -67.785
bonds (distance) P-C4' energy: -62.609
flat angles C4'-P-C4' energy: -55.833
flat angles P-C4'-P energy: -41.664
tors. eta vs tors. theta energy: -31.824
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -510.763262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.763262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.971731 (E_RNA)
where:
Base-Base interactions energy: -290.676
where: short stacking energy: -148.257
Base-Backbone interact. energy: -0.013
local terms energy: -220.282566
where:
bonds (distance) C4'-P energy: -54.101
bonds (distance) P-C4' energy: -54.992
flat angles C4'-P-C4' energy: -66.796
flat angles P-C4'-P energy: -24.360
tors. eta vs tors. theta energy: -20.033
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -485.814488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.814488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.489889 (E_RNA)
where:
Base-Base interactions energy: -266.072
where: short stacking energy: -132.077
Base-Backbone interact. energy: 2.944
local terms energy: -223.362631
where:
bonds (distance) C4'-P energy: -51.531
bonds (distance) P-C4' energy: -63.113
flat angles C4'-P-C4' energy: -53.724
flat angles P-C4'-P energy: -39.975
tors. eta vs tors. theta energy: -15.020
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -445.455304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.455304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.098511 (E_RNA)
where:
Base-Base interactions energy: -233.169
where: short stacking energy: -125.751
Base-Backbone interact. energy: 2.740
local terms energy: -215.668804
where:
bonds (distance) C4'-P energy: -57.098
bonds (distance) P-C4' energy: -60.493
flat angles C4'-P-C4' energy: -42.969
flat angles P-C4'-P energy: -37.991
tors. eta vs tors. theta energy: -17.118
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -421.932162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.932162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.046421 (E_RNA)
where:
Base-Base interactions energy: -235.553
where: short stacking energy: -121.455
Base-Backbone interact. energy: 0.801
local terms energy: -188.294178
where:
bonds (distance) C4'-P energy: -38.788
bonds (distance) P-C4' energy: -47.241
flat angles C4'-P-C4' energy: -60.294
flat angles P-C4'-P energy: -23.336
tors. eta vs tors. theta energy: -18.636
Dist. restrs. and SS energy: 1.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -1047.273942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.273942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.525301 (E_RNA)
where:
Base-Base interactions energy: -681.287
where: short stacking energy: -292.024
Base-Backbone interact. energy: -2.705
local terms energy: -363.532942
where:
bonds (distance) C4'-P energy: -73.143
bonds (distance) P-C4' energy: -69.374
flat angles C4'-P-C4' energy: -81.620
flat angles P-C4'-P energy: -55.806
tors. eta vs tors. theta energy: -83.590
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -976.926564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.926564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.214438 (E_RNA)
where:
Base-Base interactions energy: -647.416
where: short stacking energy: -300.670
Base-Backbone interact. energy: -2.397
local terms energy: -327.400813
where:
bonds (distance) C4'-P energy: -61.438
bonds (distance) P-C4' energy: -70.343
flat angles C4'-P-C4' energy: -71.776
flat angles P-C4'-P energy: -39.732
tors. eta vs tors. theta energy: -84.112
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -875.175816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.175816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.496342 (E_RNA)
where:
Base-Base interactions energy: -574.643
where: short stacking energy: -240.154
Base-Backbone interact. energy: -0.711
local terms energy: -300.142374
where:
bonds (distance) C4'-P energy: -61.824
bonds (distance) P-C4' energy: -67.981
flat angles C4'-P-C4' energy: -73.819
flat angles P-C4'-P energy: -25.218
tors. eta vs tors. theta energy: -71.301
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -780.102816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.102816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.134860 (E_RNA)
where:
Base-Base interactions energy: -467.258
where: short stacking energy: -256.092
Base-Backbone interact. energy: -0.230
local terms energy: -312.646660
where:
bonds (distance) C4'-P energy: -58.705
bonds (distance) P-C4' energy: -69.757
flat angles C4'-P-C4' energy: -65.254
flat angles P-C4'-P energy: -52.553
tors. eta vs tors. theta energy: -66.377
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -591.245186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.245186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.526831 (E_RNA)
where:
Base-Base interactions energy: -344.410
where: short stacking energy: -180.941
Base-Backbone interact. energy: -0.658
local terms energy: -246.459523
where:
bonds (distance) C4'-P energy: -41.609
bonds (distance) P-C4' energy: -66.530
flat angles C4'-P-C4' energy: -70.702
flat angles P-C4'-P energy: -39.104
tors. eta vs tors. theta energy: -28.514
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -619.027825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.027825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.179103 (E_RNA)
where:
Base-Base interactions energy: -369.114
where: short stacking energy: -186.992
Base-Backbone interact. energy: -1.142
local terms energy: -248.922738
where:
bonds (distance) C4'-P energy: -50.182
bonds (distance) P-C4' energy: -67.489
flat angles C4'-P-C4' energy: -58.227
flat angles P-C4'-P energy: -37.355
tors. eta vs tors. theta energy: -35.669
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -468.974742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.974742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.317926 (E_RNA)
where:
Base-Base interactions energy: -254.372
where: short stacking energy: -129.230
Base-Backbone interact. energy: -1.657
local terms energy: -213.289247
where:
bonds (distance) C4'-P energy: -53.283
bonds (distance) P-C4' energy: -70.930
flat angles C4'-P-C4' energy: -54.134
flat angles P-C4'-P energy: -29.483
tors. eta vs tors. theta energy: -5.459
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -474.674300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.674300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.403477 (E_RNA)
where:
Base-Base interactions energy: -245.357
where: short stacking energy: -135.242
Base-Backbone interact. energy: -1.564
local terms energy: -228.482438
where:
bonds (distance) C4'-P energy: -64.950
bonds (distance) P-C4' energy: -59.854
flat angles C4'-P-C4' energy: -51.664
flat angles P-C4'-P energy: -39.690
tors. eta vs tors. theta energy: -12.324
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -473.064325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.064325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.855954 (E_RNA)
where:
Base-Base interactions energy: -253.104
where: short stacking energy: -122.607
Base-Backbone interact. energy: -1.771
local terms energy: -218.980992
where:
bonds (distance) C4'-P energy: -55.692
bonds (distance) P-C4' energy: -58.747
flat angles C4'-P-C4' energy: -55.955
flat angles P-C4'-P energy: -36.421
tors. eta vs tors. theta energy: -12.166
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -434.480538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.480538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.206717 (E_RNA)
where:
Base-Base interactions energy: -244.800
where: short stacking energy: -121.565
Base-Backbone interact. energy: -1.708
local terms energy: -188.699063
where:
bonds (distance) C4'-P energy: -69.005
bonds (distance) P-C4' energy: -47.651
flat angles C4'-P-C4' energy: -40.757
flat angles P-C4'-P energy: -28.398
tors. eta vs tors. theta energy: -2.889
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -1027.330755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.330755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.396250 (E_RNA)
where:
Base-Base interactions energy: -692.005
where: short stacking energy: -281.803
Base-Backbone interact. energy: -1.342
local terms energy: -334.049596
where:
bonds (distance) C4'-P energy: -69.860
bonds (distance) P-C4' energy: -68.323
flat angles C4'-P-C4' energy: -73.158
flat angles P-C4'-P energy: -45.619
tors. eta vs tors. theta energy: -77.090
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -975.608780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.608780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.075707 (E_RNA)
where:
Base-Base interactions energy: -645.541
where: short stacking energy: -299.970
Base-Backbone interact. energy: -3.200
local terms energy: -327.334851
where:
bonds (distance) C4'-P energy: -66.050
bonds (distance) P-C4' energy: -55.238
flat angles C4'-P-C4' energy: -76.418
flat angles P-C4'-P energy: -44.013
tors. eta vs tors. theta energy: -85.617
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -898.549114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.549114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.805559 (E_RNA)
where:
Base-Base interactions energy: -558.829
where: short stacking energy: -262.104
Base-Backbone interact. energy: 0.840
local terms energy: -340.817312
where:
bonds (distance) C4'-P energy: -69.026
bonds (distance) P-C4' energy: -70.524
flat angles C4'-P-C4' energy: -67.957
flat angles P-C4'-P energy: -50.001
tors. eta vs tors. theta energy: -83.309
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -719.230177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.230177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.447229 (E_RNA)
where:
Base-Base interactions energy: -419.265
where: short stacking energy: -214.907
Base-Backbone interact. energy: -1.323
local terms energy: -298.859795
where:
bonds (distance) C4'-P energy: -63.920
bonds (distance) P-C4' energy: -67.150
flat angles C4'-P-C4' energy: -66.571
flat angles P-C4'-P energy: -44.400
tors. eta vs tors. theta energy: -56.818
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -667.970816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.970816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.138353 (E_RNA)
where:
Base-Base interactions energy: -390.190
where: short stacking energy: -195.615
Base-Backbone interact. energy: -0.664
local terms energy: -277.284367
where:
bonds (distance) C4'-P energy: -63.096
bonds (distance) P-C4' energy: -68.118
flat angles C4'-P-C4' energy: -61.500
flat angles P-C4'-P energy: -44.573
tors. eta vs tors. theta energy: -39.998
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -563.273136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.273136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.879178 (E_RNA)
where:
Base-Base interactions energy: -327.213
where: short stacking energy: -162.441
Base-Backbone interact. energy: 0.473
local terms energy: -237.139709
where:
bonds (distance) C4'-P energy: -50.590
bonds (distance) P-C4' energy: -65.465
flat angles C4'-P-C4' energy: -62.870
flat angles P-C4'-P energy: -31.589
tors. eta vs tors. theta energy: -26.625
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -493.584816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.584816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.876800 (E_RNA)
where:
Base-Base interactions energy: -275.264
where: short stacking energy: -139.395
Base-Backbone interact. energy: -0.321
local terms energy: -218.291395
where:
bonds (distance) C4'-P energy: -53.234
bonds (distance) P-C4' energy: -52.784
flat angles C4'-P-C4' energy: -61.636
flat angles P-C4'-P energy: -34.081
tors. eta vs tors. theta energy: -16.557
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -442.681317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.681317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.053739 (E_RNA)
where:
Base-Base interactions energy: -232.720
where: short stacking energy: -102.378
Base-Backbone interact. energy: -0.791
local terms energy: -209.542563
where:
bonds (distance) C4'-P energy: -51.772
bonds (distance) P-C4' energy: -54.553
flat angles C4'-P-C4' energy: -51.400
flat angles P-C4'-P energy: -47.265
tors. eta vs tors. theta energy: -4.553
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -469.282306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.282306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.755607 (E_RNA)
where:
Base-Base interactions energy: -252.231
where: short stacking energy: -131.871
Base-Backbone interact. energy: -1.603
local terms energy: -215.922078
where:
bonds (distance) C4'-P energy: -57.928
bonds (distance) P-C4' energy: -55.832
flat angles C4'-P-C4' energy: -55.088
flat angles P-C4'-P energy: -33.888
tors. eta vs tors. theta energy: -13.186
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -446.011445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.011445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.253202 (E_RNA)
where:
Base-Base interactions energy: -237.820
where: short stacking energy: -113.594
Base-Backbone interact. energy: 5.743
local terms energy: -215.176348
where:
bonds (distance) C4'-P energy: -70.462
bonds (distance) P-C4' energy: -58.964
flat angles C4'-P-C4' energy: -43.821
flat angles P-C4'-P energy: -22.609
tors. eta vs tors. theta energy: -19.320
Dist. restrs. and SS energy: 1.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -1024.113596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.113596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.193706 (E_RNA)
where:
Base-Base interactions energy: -675.331
where: short stacking energy: -306.103
Base-Backbone interact. energy: -1.757
local terms energy: -347.106243
where:
bonds (distance) C4'-P energy: -60.392
bonds (distance) P-C4' energy: -73.591
flat angles C4'-P-C4' energy: -74.232
flat angles P-C4'-P energy: -45.878
tors. eta vs tors. theta energy: -93.014
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -959.579230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.579230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.041898 (E_RNA)
where:
Base-Base interactions energy: -620.584
where: short stacking energy: -277.039
Base-Backbone interact. energy: 1.267
local terms energy: -340.725155
where:
bonds (distance) C4'-P energy: -62.515
bonds (distance) P-C4' energy: -74.240
flat angles C4'-P-C4' energy: -75.995
flat angles P-C4'-P energy: -47.486
tors. eta vs tors. theta energy: -80.489
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -887.655453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.655453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.798199 (E_RNA)
where:
Base-Base interactions energy: -555.615
where: short stacking energy: -246.846
Base-Backbone interact. energy: 0.356
local terms energy: -332.539487
where:
bonds (distance) C4'-P energy: -67.128
bonds (distance) P-C4' energy: -72.524
flat angles C4'-P-C4' energy: -73.978
flat angles P-C4'-P energy: -45.278
tors. eta vs tors. theta energy: -73.632
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -729.460465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.460465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.863143 (E_RNA)
where:
Base-Base interactions energy: -430.481
where: short stacking energy: -202.176
Base-Backbone interact. energy: -1.830
local terms energy: -297.552282
where:
bonds (distance) C4'-P energy: -63.742
bonds (distance) P-C4' energy: -76.815
flat angles C4'-P-C4' energy: -57.410
flat angles P-C4'-P energy: -46.143
tors. eta vs tors. theta energy: -53.443
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -667.003962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.003962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.246368 (E_RNA)
where:
Base-Base interactions energy: -399.945
where: short stacking energy: -166.451
Base-Backbone interact. energy: -1.367
local terms energy: -265.933640
where:
bonds (distance) C4'-P energy: -57.850
bonds (distance) P-C4' energy: -57.703
flat angles C4'-P-C4' energy: -74.969
flat angles P-C4'-P energy: -40.535
tors. eta vs tors. theta energy: -34.878
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -593.234525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.234525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.711782 (E_RNA)
where:
Base-Base interactions energy: -340.324
where: short stacking energy: -186.429
Base-Backbone interact. energy: 0.476
local terms energy: -253.863458
where:
bonds (distance) C4'-P energy: -57.382
bonds (distance) P-C4' energy: -55.070
flat angles C4'-P-C4' energy: -65.287
flat angles P-C4'-P energy: -34.022
tors. eta vs tors. theta energy: -42.102
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -504.259966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.259966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.400409 (E_RNA)
where:
Base-Base interactions energy: -273.347
where: short stacking energy: -141.147
Base-Backbone interact. energy: 3.559
local terms energy: -234.612665
where:
bonds (distance) C4'-P energy: -47.894
bonds (distance) P-C4' energy: -67.617
flat angles C4'-P-C4' energy: -62.259
flat angles P-C4'-P energy: -30.827
tors. eta vs tors. theta energy: -26.016
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -485.278333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.278333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.910307 (E_RNA)
where:
Base-Base interactions energy: -234.861
where: short stacking energy: -109.798
Base-Backbone interact. energy: 0.033
local terms energy: -251.082602
where:
bonds (distance) C4'-P energy: -68.300
bonds (distance) P-C4' energy: -63.932
flat angles C4'-P-C4' energy: -53.442
flat angles P-C4'-P energy: -39.641
tors. eta vs tors. theta energy: -25.767
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -452.493006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.493006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.791550 (E_RNA)
where:
Base-Base interactions energy: -260.768
where: short stacking energy: -139.420
Base-Backbone interact. energy: 1.533
local terms energy: -193.556108
where:
bonds (distance) C4'-P energy: -47.918
bonds (distance) P-C4' energy: -65.986
flat angles C4'-P-C4' energy: -40.776
flat angles P-C4'-P energy: -28.005
tors. eta vs tors. theta energy: -10.872
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -444.854894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.854894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.863500 (E_RNA)
where:
Base-Base interactions energy: -232.124
where: short stacking energy: -108.160
Base-Backbone interact. energy: 1.182
local terms energy: -214.921965
where:
bonds (distance) C4'-P energy: -65.071
bonds (distance) P-C4' energy: -65.579
flat angles C4'-P-C4' energy: -49.364
flat angles P-C4'-P energy: -28.066
tors. eta vs tors. theta energy: -6.843
Dist. restrs. and SS energy: 1.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -1025.045393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.045393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.225124 (E_RNA)
where:
Base-Base interactions energy: -678.072
where: short stacking energy: -302.906
Base-Backbone interact. energy: -0.992
local terms energy: -346.161350
where:
bonds (distance) C4'-P energy: -69.977
bonds (distance) P-C4' energy: -70.761
flat angles C4'-P-C4' energy: -64.490
flat angles P-C4'-P energy: -50.951
tors. eta vs tors. theta energy: -89.982
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -987.267352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.267352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.516975 (E_RNA)
where:
Base-Base interactions energy: -637.375
where: short stacking energy: -290.561
Base-Backbone interact. energy: -1.060
local terms energy: -349.081714
where:
bonds (distance) C4'-P energy: -67.334
bonds (distance) P-C4' energy: -67.503
flat angles C4'-P-C4' energy: -75.278
flat angles P-C4'-P energy: -59.377
tors. eta vs tors. theta energy: -79.589
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -904.114318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.114318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.281964 (E_RNA)
where:
Base-Base interactions energy: -579.907
where: short stacking energy: -260.766
Base-Backbone interact. energy: -2.011
local terms energy: -322.364005
where:
bonds (distance) C4'-P energy: -63.922
bonds (distance) P-C4' energy: -72.515
flat angles C4'-P-C4' energy: -68.999
flat angles P-C4'-P energy: -49.317
tors. eta vs tors. theta energy: -67.610
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -732.137159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.137159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.338773 (E_RNA)
where:
Base-Base interactions energy: -456.585
where: short stacking energy: -222.160
Base-Backbone interact. energy: -2.417
local terms energy: -273.336799
where:
bonds (distance) C4'-P energy: -54.915
bonds (distance) P-C4' energy: -64.569
flat angles C4'-P-C4' energy: -68.210
flat angles P-C4'-P energy: -39.917
tors. eta vs tors. theta energy: -45.726
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -613.892890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.892890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.108732 (E_RNA)
where:
Base-Base interactions energy: -373.951
where: short stacking energy: -197.170
Base-Backbone interact. energy: 4.223
local terms energy: -244.380638
where:
bonds (distance) C4'-P energy: -63.319
bonds (distance) P-C4' energy: -55.685
flat angles C4'-P-C4' energy: -51.899
flat angles P-C4'-P energy: -38.097
tors. eta vs tors. theta energy: -35.380
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -620.943166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.943166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.699552 (E_RNA)
where:
Base-Base interactions energy: -358.472
where: short stacking energy: -185.095
Base-Backbone interact. energy: -1.082
local terms energy: -262.145878
where:
bonds (distance) C4'-P energy: -63.412
bonds (distance) P-C4' energy: -61.660
flat angles C4'-P-C4' energy: -60.364
flat angles P-C4'-P energy: -37.811
tors. eta vs tors. theta energy: -38.899
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -547.549668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.549668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.790705 (E_RNA)
where:
Base-Base interactions energy: -312.371
where: short stacking energy: -160.817
Base-Backbone interact. energy: -1.413
local terms energy: -234.007198
where:
bonds (distance) C4'-P energy: -47.850
bonds (distance) P-C4' energy: -65.176
flat angles C4'-P-C4' energy: -57.640
flat angles P-C4'-P energy: -39.760
tors. eta vs tors. theta energy: -23.582
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -496.996763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.996763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.330675 (E_RNA)
where:
Base-Base interactions energy: -263.434
where: short stacking energy: -136.336
Base-Backbone interact. energy: 1.058
local terms energy: -234.954366
where:
bonds (distance) C4'-P energy: -50.026
bonds (distance) P-C4' energy: -68.334
flat angles C4'-P-C4' energy: -61.867
flat angles P-C4'-P energy: -30.079
tors. eta vs tors. theta energy: -24.647
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -450.868068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.868068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.311162 (E_RNA)
where:
Base-Base interactions energy: -255.722
where: short stacking energy: -131.491
Base-Backbone interact. energy: 2.968
local terms energy: -198.557338
where:
bonds (distance) C4'-P energy: -46.245
bonds (distance) P-C4' energy: -58.069
flat angles C4'-P-C4' energy: -46.971
flat angles P-C4'-P energy: -33.591
tors. eta vs tors. theta energy: -13.682
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -448.685399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.685399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.976070 (E_RNA)
where:
Base-Base interactions energy: -253.789
where: short stacking energy: -118.627
Base-Backbone interact. energy: -1.661
local terms energy: -193.525990
where:
bonds (distance) C4'-P energy: -58.241
bonds (distance) P-C4' energy: -49.946
flat angles C4'-P-C4' energy: -48.585
flat angles P-C4'-P energy: -32.769
tors. eta vs tors. theta energy: -3.985
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -1053.110264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.110264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.124554 (E_RNA)
where:
Base-Base interactions energy: -702.363
where: short stacking energy: -315.520
Base-Backbone interact. energy: -1.250
local terms energy: -349.511386
where:
bonds (distance) C4'-P energy: -75.973
bonds (distance) P-C4' energy: -69.157
flat angles C4'-P-C4' energy: -82.384
flat angles P-C4'-P energy: -36.082
tors. eta vs tors. theta energy: -85.915
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -958.629463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.629463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.739371 (E_RNA)
where:
Base-Base interactions energy: -632.101
where: short stacking energy: -277.870
Base-Backbone interact. energy: 0.852
local terms energy: -327.489865
where:
bonds (distance) C4'-P energy: -69.817
bonds (distance) P-C4' energy: -60.545
flat angles C4'-P-C4' energy: -75.344
flat angles P-C4'-P energy: -44.561
tors. eta vs tors. theta energy: -77.223
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -920.288796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.288796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.737885 (E_RNA)
where:
Base-Base interactions energy: -595.044
where: short stacking energy: -285.568
Base-Backbone interact. energy: -0.390
local terms energy: -325.303448
where:
bonds (distance) C4'-P energy: -73.390
bonds (distance) P-C4' energy: -64.543
flat angles C4'-P-C4' energy: -64.292
flat angles P-C4'-P energy: -48.173
tors. eta vs tors. theta energy: -74.905
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -749.311413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.311413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.757779 (E_RNA)
where:
Base-Base interactions energy: -454.247
where: short stacking energy: -229.162
Base-Backbone interact. energy: -1.376
local terms energy: -294.134853
where:
bonds (distance) C4'-P energy: -63.934
bonds (distance) P-C4' energy: -68.642
flat angles C4'-P-C4' energy: -63.231
flat angles P-C4'-P energy: -40.314
tors. eta vs tors. theta energy: -58.014
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -660.852944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.852944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.976381 (E_RNA)
where:
Base-Base interactions energy: -397.977
where: short stacking energy: -190.965
Base-Backbone interact. energy: -2.048
local terms energy: -260.951001
where:
bonds (distance) C4'-P energy: -68.555
bonds (distance) P-C4' energy: -58.871
flat angles C4'-P-C4' energy: -61.686
flat angles P-C4'-P energy: -35.471
tors. eta vs tors. theta energy: -36.368
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -595.505134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.505134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.596245 (E_RNA)
where:
Base-Base interactions energy: -331.093
where: short stacking energy: -175.117
Base-Backbone interact. energy: -0.602
local terms energy: -263.900837
where:
bonds (distance) C4'-P energy: -58.640
bonds (distance) P-C4' energy: -65.950
flat angles C4'-P-C4' energy: -70.920
flat angles P-C4'-P energy: -36.866
tors. eta vs tors. theta energy: -31.525
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -568.189537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.189537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.508999 (E_RNA)
where:
Base-Base interactions energy: -314.584
where: short stacking energy: -162.469
Base-Backbone interact. energy: 0.036
local terms energy: -253.961511
where:
bonds (distance) C4'-P energy: -55.933
bonds (distance) P-C4' energy: -67.844
flat angles C4'-P-C4' energy: -56.838
flat angles P-C4'-P energy: -43.276
tors. eta vs tors. theta energy: -30.070
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -502.043016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.043016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.206833 (E_RNA)
where:
Base-Base interactions energy: -254.286
where: short stacking energy: -127.618
Base-Backbone interact. energy: -1.063
local terms energy: -246.857344
where:
bonds (distance) C4'-P energy: -67.339
bonds (distance) P-C4' energy: -73.729
flat angles C4'-P-C4' energy: -56.650
flat angles P-C4'-P energy: -27.995
tors. eta vs tors. theta energy: -21.144
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -465.684639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.684639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.071227 (E_RNA)
where:
Base-Base interactions energy: -265.060
where: short stacking energy: -117.848
Base-Backbone interact. energy: 1.291
local terms energy: -202.302072
where:
bonds (distance) C4'-P energy: -64.977
bonds (distance) P-C4' energy: -61.119
flat angles C4'-P-C4' energy: -46.885
flat angles P-C4'-P energy: -25.312
tors. eta vs tors. theta energy: -4.009
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -438.209712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.209712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.629144 (E_RNA)
where:
Base-Base interactions energy: -226.006
where: short stacking energy: -122.808
Base-Backbone interact. energy: -1.817
local terms energy: -210.806580
where:
bonds (distance) C4'-P energy: -56.761
bonds (distance) P-C4' energy: -61.211
flat angles C4'-P-C4' energy: -47.530
flat angles P-C4'-P energy: -35.526
tors. eta vs tors. theta energy: -9.779
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -1020.451743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.451743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.488229 (E_RNA)
where:
Base-Base interactions energy: -692.699
where: short stacking energy: -306.873
Base-Backbone interact. energy: -0.307
local terms energy: -327.482752
where:
bonds (distance) C4'-P energy: -62.726
bonds (distance) P-C4' energy: -55.131
flat angles C4'-P-C4' energy: -77.003
flat angles P-C4'-P energy: -42.896
tors. eta vs tors. theta energy: -89.726
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -985.455147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.455147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.794821 (E_RNA)
where:
Base-Base interactions energy: -650.768
where: short stacking energy: -279.702
Base-Backbone interact. energy: -2.564
local terms energy: -332.462678
where:
bonds (distance) C4'-P energy: -64.390
bonds (distance) P-C4' energy: -73.400
flat angles C4'-P-C4' energy: -71.428
flat angles P-C4'-P energy: -42.357
tors. eta vs tors. theta energy: -80.888
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -883.309159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.309159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.591778 (E_RNA)
where:
Base-Base interactions energy: -583.657
where: short stacking energy: -277.787
Base-Backbone interact. energy: -1.698
local terms energy: -298.236903
where:
bonds (distance) C4'-P energy: -67.526
bonds (distance) P-C4' energy: -49.511
flat angles C4'-P-C4' energy: -69.901
flat angles P-C4'-P energy: -42.403
tors. eta vs tors. theta energy: -68.895
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -777.375600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.375600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.162963 (E_RNA)
where:
Base-Base interactions energy: -475.898
where: short stacking energy: -248.404
Base-Backbone interact. energy: 0.267
local terms energy: -302.532394
where:
bonds (distance) C4'-P energy: -51.985
bonds (distance) P-C4' energy: -61.697
flat angles C4'-P-C4' energy: -72.866
flat angles P-C4'-P energy: -46.045
tors. eta vs tors. theta energy: -69.939
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -679.787458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.787458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.108182 (E_RNA)
where:
Base-Base interactions energy: -414.045
where: short stacking energy: -197.440
Base-Backbone interact. energy: 0.371
local terms energy: -266.434459
where:
bonds (distance) C4'-P energy: -68.559
bonds (distance) P-C4' energy: -66.590
flat angles C4'-P-C4' energy: -56.538
flat angles P-C4'-P energy: -37.116
tors. eta vs tors. theta energy: -37.632
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -607.292173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.292173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.746559 (E_RNA)
where:
Base-Base interactions energy: -339.443
where: short stacking energy: -152.769
Base-Backbone interact. energy: -3.625
local terms energy: -264.678529
where:
bonds (distance) C4'-P energy: -74.123
bonds (distance) P-C4' energy: -60.615
flat angles C4'-P-C4' energy: -62.656
flat angles P-C4'-P energy: -34.983
tors. eta vs tors. theta energy: -32.301
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -533.338255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.338255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.142459 (E_RNA)
where:
Base-Base interactions energy: -288.276
where: short stacking energy: -140.635
Base-Backbone interact. energy: 1.607
local terms energy: -247.473230
where:
bonds (distance) C4'-P energy: -61.948
bonds (distance) P-C4' energy: -64.699
flat angles C4'-P-C4' energy: -51.413
flat angles P-C4'-P energy: -43.377
tors. eta vs tors. theta energy: -26.036
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -507.113945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.113945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.438074 (E_RNA)
where:
Base-Base interactions energy: -269.536
where: short stacking energy: -127.223
Base-Backbone interact. energy: 0.730
local terms energy: -238.631742
where:
bonds (distance) C4'-P energy: -65.985
bonds (distance) P-C4' energy: -54.763
flat angles C4'-P-C4' energy: -62.376
flat angles P-C4'-P energy: -33.849
tors. eta vs tors. theta energy: -21.658
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -463.419431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.419431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.425661 (E_RNA)
where:
Base-Base interactions energy: -260.675
where: short stacking energy: -140.762
Base-Backbone interact. energy: 2.964
local terms energy: -206.714084
where:
bonds (distance) C4'-P energy: -48.783
bonds (distance) P-C4' energy: -61.168
flat angles C4'-P-C4' energy: -56.535
flat angles P-C4'-P energy: -32.617
tors. eta vs tors. theta energy: -7.611
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -419.191956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.191956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.252615 (E_RNA)
where:
Base-Base interactions energy: -218.085
where: short stacking energy: -100.302
Base-Backbone interact. energy: -2.070
local terms energy: -199.097889
where:
bonds (distance) C4'-P energy: -46.103
bonds (distance) P-C4' energy: -71.542
flat angles C4'-P-C4' energy: -41.204
flat angles P-C4'-P energy: -39.331
tors. eta vs tors. theta energy: -0.917
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -1049.340015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.340015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.533892 (E_RNA)
where:
Base-Base interactions energy: -677.943
where: short stacking energy: -289.807
Base-Backbone interact. energy: -1.180
local terms energy: -370.410160
where:
bonds (distance) C4'-P energy: -77.160
bonds (distance) P-C4' energy: -77.997
flat angles C4'-P-C4' energy: -72.460
flat angles P-C4'-P energy: -62.385
tors. eta vs tors. theta energy: -80.408
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -988.468918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.468918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.597281 (E_RNA)
where:
Base-Base interactions energy: -645.357
where: short stacking energy: -280.583
Base-Backbone interact. energy: -1.562
local terms energy: -341.678251
where:
bonds (distance) C4'-P energy: -62.497
bonds (distance) P-C4' energy: -67.392
flat angles C4'-P-C4' energy: -78.966
flat angles P-C4'-P energy: -50.615
tors. eta vs tors. theta energy: -82.208
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -878.960909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.960909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.263538 (E_RNA)
where:
Base-Base interactions energy: -563.163
where: short stacking energy: -246.750
Base-Backbone interact. energy: -1.750
local terms energy: -315.351177
where:
bonds (distance) C4'-P energy: -65.184
bonds (distance) P-C4' energy: -73.683
flat angles C4'-P-C4' energy: -63.263
flat angles P-C4'-P energy: -46.942
tors. eta vs tors. theta energy: -66.280
Dist. restrs. and SS energy: 1.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -784.860746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.860746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.533133 (E_RNA)
where:
Base-Base interactions energy: -490.586
where: short stacking energy: -242.720
Base-Backbone interact. energy: 3.426
local terms energy: -298.373126
where:
bonds (distance) C4'-P energy: -64.091
bonds (distance) P-C4' energy: -63.941
flat angles C4'-P-C4' energy: -70.625
flat angles P-C4'-P energy: -43.809
tors. eta vs tors. theta energy: -55.907
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -653.529993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.529993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.703490 (E_RNA)
where:
Base-Base interactions energy: -392.057
where: short stacking energy: -206.713
Base-Backbone interact. energy: 0.067
local terms energy: -261.713443
where:
bonds (distance) C4'-P energy: -59.055
bonds (distance) P-C4' energy: -63.589
flat angles C4'-P-C4' energy: -58.037
flat angles P-C4'-P energy: -44.924
tors. eta vs tors. theta energy: -36.108
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -580.506588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.506588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.819106 (E_RNA)
where:
Base-Base interactions energy: -319.128
where: short stacking energy: -152.302
Base-Backbone interact. energy: 0.677
local terms energy: -262.368429
where:
bonds (distance) C4'-P energy: -63.260
bonds (distance) P-C4' energy: -65.740
flat angles C4'-P-C4' energy: -64.178
flat angles P-C4'-P energy: -46.010
tors. eta vs tors. theta energy: -23.179
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -526.316584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.316584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.836636 (E_RNA)
where:
Base-Base interactions energy: -284.769
where: short stacking energy: -153.538
Base-Backbone interact. energy: -3.268
local terms energy: -238.800561
where:
bonds (distance) C4'-P energy: -57.499
bonds (distance) P-C4' energy: -49.316
flat angles C4'-P-C4' energy: -64.078
flat angles P-C4'-P energy: -40.144
tors. eta vs tors. theta energy: -27.762
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -534.858373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.858373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.057385 (E_RNA)
where:
Base-Base interactions energy: -303.777
where: short stacking energy: -150.153
Base-Backbone interact. energy: 2.396
local terms energy: -233.676222
where:
bonds (distance) C4'-P energy: -55.541
bonds (distance) P-C4' energy: -67.870
flat angles C4'-P-C4' energy: -54.047
flat angles P-C4'-P energy: -35.805
tors. eta vs tors. theta energy: -20.413
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -453.113833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.113833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.591560 (E_RNA)
where:
Base-Base interactions energy: -246.303
where: short stacking energy: -123.064
Base-Backbone interact. energy: -0.178
local terms energy: -207.110148
where:
bonds (distance) C4'-P energy: -55.513
bonds (distance) P-C4' energy: -71.400
flat angles C4'-P-C4' energy: -44.713
flat angles P-C4'-P energy: -28.362
tors. eta vs tors. theta energy: -7.124
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -423.090680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.090680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.423549 (E_RNA)
where:
Base-Base interactions energy: -238.302
where: short stacking energy: -96.930
Base-Backbone interact. energy: -2.669
local terms energy: -182.452211
where:
bonds (distance) C4'-P energy: -49.752
bonds (distance) P-C4' energy: -60.771
flat angles C4'-P-C4' energy: -57.499
flat angles P-C4'-P energy: -17.765
tors. eta vs tors. theta energy: 3.335
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -1041.911144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.911144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.007581 (E_RNA)
where:
Base-Base interactions energy: -702.452
where: short stacking energy: -302.569
Base-Backbone interact. energy: -1.836
local terms energy: -337.720144
where:
bonds (distance) C4'-P energy: -68.410
bonds (distance) P-C4' energy: -73.405
flat angles C4'-P-C4' energy: -65.279
flat angles P-C4'-P energy: -44.759
tors. eta vs tors. theta energy: -85.867
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -973.267453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.267453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.375012 (E_RNA)
where:
Base-Base interactions energy: -637.738
where: short stacking energy: -285.274
Base-Backbone interact. energy: 0.086
local terms energy: -335.723399
where:
bonds (distance) C4'-P energy: -62.330
bonds (distance) P-C4' energy: -69.370
flat angles C4'-P-C4' energy: -66.866
flat angles P-C4'-P energy: -47.506
tors. eta vs tors. theta energy: -89.651
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -881.053681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.053681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.175973 (E_RNA)
where:
Base-Base interactions energy: -562.272
where: short stacking energy: -262.424
Base-Backbone interact. energy: -0.276
local terms energy: -318.628856
where:
bonds (distance) C4'-P energy: -68.287
bonds (distance) P-C4' energy: -59.172
flat angles C4'-P-C4' energy: -66.883
flat angles P-C4'-P energy: -53.537
tors. eta vs tors. theta energy: -70.749
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -788.098648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.098648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.386635 (E_RNA)
where:
Base-Base interactions energy: -492.812
where: short stacking energy: -238.768
Base-Backbone interact. energy: 0.126
local terms energy: -295.700790
where:
bonds (distance) C4'-P energy: -56.737
bonds (distance) P-C4' energy: -64.624
flat angles C4'-P-C4' energy: -65.317
flat angles P-C4'-P energy: -43.065
tors. eta vs tors. theta energy: -65.958
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -648.143733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.143733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.409448 (E_RNA)
where:
Base-Base interactions energy: -390.574
where: short stacking energy: -188.116
Base-Backbone interact. energy: -0.441
local terms energy: -257.395054
where:
bonds (distance) C4'-P energy: -68.589
bonds (distance) P-C4' energy: -59.988
flat angles C4'-P-C4' energy: -62.477
flat angles P-C4'-P energy: -24.651
tors. eta vs tors. theta energy: -41.690
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -598.425277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.425277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.681878 (E_RNA)
where:
Base-Base interactions energy: -327.507
where: short stacking energy: -160.076
Base-Backbone interact. energy: -0.555
local terms energy: -270.619601
where:
bonds (distance) C4'-P energy: -66.635
bonds (distance) P-C4' energy: -72.160
flat angles C4'-P-C4' energy: -58.824
flat angles P-C4'-P energy: -37.853
tors. eta vs tors. theta energy: -35.148
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -529.193935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.193935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.262024 (E_RNA)
where:
Base-Base interactions energy: -295.620
where: short stacking energy: -156.591
Base-Backbone interact. energy: 0.343
local terms energy: -233.985308
where:
bonds (distance) C4'-P energy: -59.531
bonds (distance) P-C4' energy: -48.311
flat angles C4'-P-C4' energy: -62.603
flat angles P-C4'-P energy: -50.882
tors. eta vs tors. theta energy: -12.658
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -498.995947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.995947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.241977 (E_RNA)
where:
Base-Base interactions energy: -270.318
where: short stacking energy: -134.070
Base-Backbone interact. energy: -0.726
local terms energy: -228.197672
where:
bonds (distance) C4'-P energy: -61.589
bonds (distance) P-C4' energy: -55.347
flat angles C4'-P-C4' energy: -60.232
flat angles P-C4'-P energy: -26.884
tors. eta vs tors. theta energy: -24.146
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -479.693797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.693797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.354151 (E_RNA)
where:
Base-Base interactions energy: -260.050
where: short stacking energy: -136.920
Base-Backbone interact. energy: -0.956
local terms energy: -219.348336
where:
bonds (distance) C4'-P energy: -52.377
bonds (distance) P-C4' energy: -61.501
flat angles C4'-P-C4' energy: -50.642
flat angles P-C4'-P energy: -26.386
tors. eta vs tors. theta energy: -28.442
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -427.671406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.671406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.804739 (E_RNA)
where:
Base-Base interactions energy: -259.752
where: short stacking energy: -115.213
Base-Backbone interact. energy: 0.551
local terms energy: -168.604043
where:
bonds (distance) C4'-P energy: -43.975
bonds (distance) P-C4' energy: -62.020
flat angles C4'-P-C4' energy: -42.372
flat angles P-C4'-P energy: -26.546
tors. eta vs tors. theta energy: 6.308
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -1051.797940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.797940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.407023 (E_RNA)
where:
Base-Base interactions energy: -685.657
where: short stacking energy: -309.108
Base-Backbone interact. energy: -2.431
local terms energy: -364.318993
where:
bonds (distance) C4'-P energy: -69.771
bonds (distance) P-C4' energy: -66.780
flat angles C4'-P-C4' energy: -80.357
flat angles P-C4'-P energy: -50.679
tors. eta vs tors. theta energy: -96.731
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -1000.936478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.936478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.968660 (E_RNA)
where:
Base-Base interactions energy: -655.314
where: short stacking energy: -278.132
Base-Backbone interact. energy: -0.766
local terms energy: -344.888087
where:
bonds (distance) C4'-P energy: -63.530
bonds (distance) P-C4' energy: -77.806
flat angles C4'-P-C4' energy: -72.321
flat angles P-C4'-P energy: -44.743
tors. eta vs tors. theta energy: -86.488
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -861.048325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.048325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.686523 (E_RNA)
where:
Base-Base interactions energy: -539.363
where: short stacking energy: -245.662
Base-Backbone interact. energy: -1.259
local terms energy: -321.065425
where:
bonds (distance) C4'-P energy: -63.427
bonds (distance) P-C4' energy: -76.194
flat angles C4'-P-C4' energy: -68.285
flat angles P-C4'-P energy: -54.816
tors. eta vs tors. theta energy: -58.343
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -783.389335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.389335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.806889 (E_RNA)
where:
Base-Base interactions energy: -475.885
where: short stacking energy: -238.447
Base-Backbone interact. energy: 0.247
local terms energy: -308.168423
where:
bonds (distance) C4'-P energy: -61.817
bonds (distance) P-C4' energy: -56.466
flat angles C4'-P-C4' energy: -76.154
flat angles P-C4'-P energy: -44.479
tors. eta vs tors. theta energy: -69.252
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -653.836825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.836825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.019382 (E_RNA)
where:
Base-Base interactions energy: -387.531
where: short stacking energy: -199.973
Base-Backbone interact. energy: 2.609
local terms energy: -269.097125
where:
bonds (distance) C4'-P energy: -64.387
bonds (distance) P-C4' energy: -56.050
flat angles C4'-P-C4' energy: -59.103
flat angles P-C4'-P energy: -47.362
tors. eta vs tors. theta energy: -42.196
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -625.561636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.561636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.145521 (E_RNA)
where:
Base-Base interactions energy: -368.736
where: short stacking energy: -178.446
Base-Backbone interact. energy: 0.785
local terms energy: -258.194190
where:
bonds (distance) C4'-P energy: -52.130
bonds (distance) P-C4' energy: -62.363
flat angles C4'-P-C4' energy: -61.623
flat angles P-C4'-P energy: -45.105
tors. eta vs tors. theta energy: -36.974
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -541.285593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.285593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.555202 (E_RNA)
where:
Base-Base interactions energy: -296.685
where: short stacking energy: -143.714
Base-Backbone interact. energy: -0.958
local terms energy: -243.912138
where:
bonds (distance) C4'-P energy: -52.012
bonds (distance) P-C4' energy: -70.394
flat angles C4'-P-C4' energy: -67.183
flat angles P-C4'-P energy: -33.040
tors. eta vs tors. theta energy: -21.282
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -499.407939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.407939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.692630 (E_RNA)
where:
Base-Base interactions energy: -254.850
where: short stacking energy: -134.181
Base-Backbone interact. energy: -0.289
local terms energy: -244.553297
where:
bonds (distance) C4'-P energy: -61.735
bonds (distance) P-C4' energy: -53.430
flat angles C4'-P-C4' energy: -69.541
flat angles P-C4'-P energy: -34.679
tors. eta vs tors. theta energy: -25.169
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -488.175297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.175297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.373584 (E_RNA)
where:
Base-Base interactions energy: -257.624
where: short stacking energy: -126.035
Base-Backbone interact. energy: 0.742
local terms energy: -231.491779
where:
bonds (distance) C4'-P energy: -53.836
bonds (distance) P-C4' energy: -64.587
flat angles C4'-P-C4' energy: -52.971
flat angles P-C4'-P energy: -39.027
tors. eta vs tors. theta energy: -21.071
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -399.320377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.320377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.314526 (E_RNA)
where:
Base-Base interactions energy: -203.480
where: short stacking energy: -99.144
Base-Backbone interact. energy: -1.773
local terms energy: -196.061450
where:
bonds (distance) C4'-P energy: -42.194
bonds (distance) P-C4' energy: -63.038
flat angles C4'-P-C4' energy: -36.615
flat angles P-C4'-P energy: -43.805
tors. eta vs tors. theta energy: -10.410
Dist. restrs. and SS energy: 1.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -1058.730300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.730300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.740046 (E_RNA)
where:
Base-Base interactions energy: -703.868
where: short stacking energy: -280.008
Base-Backbone interact. energy: -1.075
local terms energy: -353.797612
where:
bonds (distance) C4'-P energy: -69.943
bonds (distance) P-C4' energy: -73.967
flat angles C4'-P-C4' energy: -79.854
flat angles P-C4'-P energy: -49.007
tors. eta vs tors. theta energy: -81.027
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -1033.209768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.209768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.327990 (E_RNA)
where:
Base-Base interactions energy: -672.182
where: short stacking energy: -307.988
Base-Backbone interact. energy: -2.969
local terms energy: -358.176782
where:
bonds (distance) C4'-P energy: -70.809
bonds (distance) P-C4' energy: -65.875
flat angles C4'-P-C4' energy: -72.758
flat angles P-C4'-P energy: -50.526
tors. eta vs tors. theta energy: -98.209
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -824.441820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.441820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.658164 (E_RNA)
where:
Base-Base interactions energy: -519.018
where: short stacking energy: -260.316
Base-Backbone interact. energy: 0.321
local terms energy: -305.960634
where:
bonds (distance) C4'-P energy: -53.307
bonds (distance) P-C4' energy: -70.223
flat angles C4'-P-C4' energy: -67.629
flat angles P-C4'-P energy: -52.060
tors. eta vs tors. theta energy: -62.741
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -834.853002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.853002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.202291 (E_RNA)
where:
Base-Base interactions energy: -516.350
where: short stacking energy: -241.360
Base-Backbone interact. energy: 1.124
local terms energy: -319.976598
where:
bonds (distance) C4'-P energy: -63.060
bonds (distance) P-C4' energy: -74.582
flat angles C4'-P-C4' energy: -68.380
flat angles P-C4'-P energy: -46.141
tors. eta vs tors. theta energy: -67.813
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -651.572472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.572472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.794480 (E_RNA)
where:
Base-Base interactions energy: -391.064
where: short stacking energy: -189.620
Base-Backbone interact. energy: 0.407
local terms energy: -261.137654
where:
bonds (distance) C4'-P energy: -63.576
bonds (distance) P-C4' energy: -55.311
flat angles C4'-P-C4' energy: -58.464
flat angles P-C4'-P energy: -37.324
tors. eta vs tors. theta energy: -46.462
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -613.799867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.799867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.999594 (E_RNA)
where:
Base-Base interactions energy: -361.676
where: short stacking energy: -178.905
Base-Backbone interact. energy: -0.241
local terms energy: -252.081716
where:
bonds (distance) C4'-P energy: -62.928
bonds (distance) P-C4' energy: -65.604
flat angles C4'-P-C4' energy: -56.540
flat angles P-C4'-P energy: -42.240
tors. eta vs tors. theta energy: -24.770
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -518.457201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.457201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.466101 (E_RNA)
where:
Base-Base interactions energy: -288.102
where: short stacking energy: -128.666
Base-Backbone interact. energy: -3.015
local terms energy: -227.348317
where:
bonds (distance) C4'-P energy: -56.424
bonds (distance) P-C4' energy: -67.275
flat angles C4'-P-C4' energy: -58.790
flat angles P-C4'-P energy: -30.100
tors. eta vs tors. theta energy: -14.759
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -475.961803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.961803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.028439 (E_RNA)
where:
Base-Base interactions energy: -262.814
where: short stacking energy: -120.288
Base-Backbone interact. energy: -3.088
local terms energy: -210.126371
where:
bonds (distance) C4'-P energy: -62.164
bonds (distance) P-C4' energy: -53.899
flat angles C4'-P-C4' energy: -49.295
flat angles P-C4'-P energy: -33.879
tors. eta vs tors. theta energy: -10.890
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -447.145291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.145291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.377581 (E_RNA)
where:
Base-Base interactions energy: -214.746
where: short stacking energy: -117.561
Base-Backbone interact. energy: -1.030
local terms energy: -235.602084
where:
bonds (distance) C4'-P energy: -74.223
bonds (distance) P-C4' energy: -59.343
flat angles C4'-P-C4' energy: -59.656
flat angles P-C4'-P energy: -31.282
tors. eta vs tors. theta energy: -11.099
Dist. restrs. and SS energy: 4.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -416.451334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.451334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.442576 (E_RNA)
where:
Base-Base interactions energy: -213.920
where: short stacking energy: -107.518
Base-Backbone interact. energy: 5.392
local terms energy: -208.914763
where:
bonds (distance) C4'-P energy: -56.656
bonds (distance) P-C4' energy: -71.416
flat angles C4'-P-C4' energy: -51.714
flat angles P-C4'-P energy: -24.731
tors. eta vs tors. theta energy: -4.397
Dist. restrs. and SS energy: 0.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -1051.881596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.881596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.225507 (E_RNA)
where:
Base-Base interactions energy: -704.091
where: short stacking energy: -293.727
Base-Backbone interact. energy: -0.230
local terms energy: -347.904302
where:
bonds (distance) C4'-P energy: -69.055
bonds (distance) P-C4' energy: -78.727
flat angles C4'-P-C4' energy: -74.335
flat angles P-C4'-P energy: -39.373
tors. eta vs tors. theta energy: -86.415
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -1016.176512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.176512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.481664 (E_RNA)
where:
Base-Base interactions energy: -672.945
where: short stacking energy: -286.093
Base-Backbone interact. energy: -1.302
local terms energy: -342.234836
where:
bonds (distance) C4'-P energy: -68.725
bonds (distance) P-C4' energy: -70.847
flat angles C4'-P-C4' energy: -69.222
flat angles P-C4'-P energy: -43.414
tors. eta vs tors. theta energy: -90.027
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -821.745791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.745791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.046292 (E_RNA)
where:
Base-Base interactions energy: -506.117
where: short stacking energy: -257.605
Base-Backbone interact. energy: -2.077
local terms energy: -313.851993
where:
bonds (distance) C4'-P energy: -68.248
bonds (distance) P-C4' energy: -65.444
flat angles C4'-P-C4' energy: -69.829
flat angles P-C4'-P energy: -43.345
tors. eta vs tors. theta energy: -66.986
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -811.967596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.967596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.241944 (E_RNA)
where:
Base-Base interactions energy: -520.894
where: short stacking energy: -245.682
Base-Backbone interact. energy: -0.506
local terms energy: -290.842438
where:
bonds (distance) C4'-P energy: -57.243
bonds (distance) P-C4' energy: -61.681
flat angles C4'-P-C4' energy: -70.921
flat angles P-C4'-P energy: -38.978
tors. eta vs tors. theta energy: -62.020
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -700.002199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.002199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.621109 (E_RNA)
where:
Base-Base interactions energy: -426.320
where: short stacking energy: -202.780
Base-Backbone interact. energy: 0.105
local terms energy: -274.406623
where:
bonds (distance) C4'-P energy: -58.604
bonds (distance) P-C4' energy: -69.889
flat angles C4'-P-C4' energy: -63.318
flat angles P-C4'-P energy: -37.417
tors. eta vs tors. theta energy: -45.179
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -573.904143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.904143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.024080 (E_RNA)
where:
Base-Base interactions energy: -314.759
where: short stacking energy: -164.084
Base-Backbone interact. energy: -0.608
local terms energy: -258.656906
where:
bonds (distance) C4'-P energy: -59.184
bonds (distance) P-C4' energy: -61.425
flat angles C4'-P-C4' energy: -68.224
flat angles P-C4'-P energy: -32.573
tors. eta vs tors. theta energy: -37.251
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -512.151031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.151031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.334128 (E_RNA)
where:
Base-Base interactions energy: -277.222
where: short stacking energy: -131.791
Base-Backbone interact. energy: -0.481
local terms energy: -234.631136
where:
bonds (distance) C4'-P energy: -53.845
bonds (distance) P-C4' energy: -56.459
flat angles C4'-P-C4' energy: -56.040
flat angles P-C4'-P energy: -41.864
tors. eta vs tors. theta energy: -26.423
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -523.993952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.993952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.374048 (E_RNA)
where:
Base-Base interactions energy: -285.375
where: short stacking energy: -133.412
Base-Backbone interact. energy: -2.099
local terms energy: -236.900150
where:
bonds (distance) C4'-P energy: -49.463
bonds (distance) P-C4' energy: -66.662
flat angles C4'-P-C4' energy: -64.784
flat angles P-C4'-P energy: -38.080
tors. eta vs tors. theta energy: -17.910
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -430.520735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.520735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.696924 (E_RNA)
where:
Base-Base interactions energy: -212.729
where: short stacking energy: -101.676
Base-Backbone interact. energy: -1.559
local terms energy: -216.408709
where:
bonds (distance) C4'-P energy: -62.270
bonds (distance) P-C4' energy: -54.762
flat angles C4'-P-C4' energy: -61.664
flat angles P-C4'-P energy: -35.389
tors. eta vs tors. theta energy: -2.324
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -410.845302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.845302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.141657 (E_RNA)
where:
Base-Base interactions energy: -233.108
where: short stacking energy: -100.448
Base-Backbone interact. energy: 0.115
local terms energy: -178.149421
where:
bonds (distance) C4'-P energy: -51.050
bonds (distance) P-C4' energy: -62.156
flat angles C4'-P-C4' energy: -47.413
flat angles P-C4'-P energy: -20.533
tors. eta vs tors. theta energy: 3.002
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -1039.977460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.977460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.078923 (E_RNA)
where:
Base-Base interactions energy: -704.621
where: short stacking energy: -289.103
Base-Backbone interact. energy: -2.713
local terms energy: -332.745124
where:
bonds (distance) C4'-P energy: -59.142
bonds (distance) P-C4' energy: -70.858
flat angles C4'-P-C4' energy: -67.273
flat angles P-C4'-P energy: -46.423
tors. eta vs tors. theta energy: -89.049
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -998.735164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.735164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.137913 (E_RNA)
where:
Base-Base interactions energy: -650.313
where: short stacking energy: -275.307
Base-Backbone interact. energy: -0.563
local terms energy: -348.261408
where:
bonds (distance) C4'-P energy: -60.670
bonds (distance) P-C4' energy: -77.640
flat angles C4'-P-C4' energy: -72.829
flat angles P-C4'-P energy: -56.316
tors. eta vs tors. theta energy: -80.807
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -879.235829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.235829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.473136 (E_RNA)
where:
Base-Base interactions energy: -557.989
where: short stacking energy: -261.497
Base-Backbone interact. energy: 1.896
local terms energy: -323.380433
where:
bonds (distance) C4'-P energy: -70.830
bonds (distance) P-C4' energy: -64.266
flat angles C4'-P-C4' energy: -67.602
flat angles P-C4'-P energy: -46.802
tors. eta vs tors. theta energy: -73.880
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -772.028335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.028335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.802193 (E_RNA)
where:
Base-Base interactions energy: -486.494
where: short stacking energy: -217.669
Base-Backbone interact. energy: -3.864
local terms energy: -282.444442
where:
bonds (distance) C4'-P energy: -63.960
bonds (distance) P-C4' energy: -56.889
flat angles C4'-P-C4' energy: -62.640
flat angles P-C4'-P energy: -36.124
tors. eta vs tors. theta energy: -62.831
Dist. restrs. and SS energy: 0.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -668.185429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.185429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.600351 (E_RNA)
where:
Base-Base interactions energy: -386.671
where: short stacking energy: -198.337
Base-Backbone interact. energy: -0.583
local terms energy: -281.345821
where:
bonds (distance) C4'-P energy: -68.028
bonds (distance) P-C4' energy: -66.975
flat angles C4'-P-C4' energy: -59.750
flat angles P-C4'-P energy: -39.478
tors. eta vs tors. theta energy: -47.114
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -556.527698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.527698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.458868 (E_RNA)
where:
Base-Base interactions energy: -318.846
where: short stacking energy: -155.881
Base-Backbone interact. energy: -1.636
local terms energy: -236.976922
where:
bonds (distance) C4'-P energy: -66.092
bonds (distance) P-C4' energy: -63.596
flat angles C4'-P-C4' energy: -62.496
flat angles P-C4'-P energy: -31.749
tors. eta vs tors. theta energy: -13.044
Dist. restrs. and SS energy: 0.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -539.237390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.237390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.588726 (E_RNA)
where:
Base-Base interactions energy: -305.905
where: short stacking energy: -137.180
Base-Backbone interact. energy: -1.333
local terms energy: -232.351261
where:
bonds (distance) C4'-P energy: -59.686
bonds (distance) P-C4' energy: -53.461
flat angles C4'-P-C4' energy: -51.434
flat angles P-C4'-P energy: -48.196
tors. eta vs tors. theta energy: -19.573
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -521.696051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.696051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.144696 (E_RNA)
where:
Base-Base interactions energy: -285.839
where: short stacking energy: -129.061
Base-Backbone interact. energy: -1.385
local terms energy: -234.920739
where:
bonds (distance) C4'-P energy: -54.711
bonds (distance) P-C4' energy: -67.679
flat angles C4'-P-C4' energy: -49.366
flat angles P-C4'-P energy: -41.330
tors. eta vs tors. theta energy: -21.835
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -454.042476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.042476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.995387 (E_RNA)
where:
Base-Base interactions energy: -229.394
where: short stacking energy: -109.887
Base-Backbone interact. energy: -0.491
local terms energy: -225.110278
where:
bonds (distance) C4'-P energy: -62.777
bonds (distance) P-C4' energy: -54.506
flat angles C4'-P-C4' energy: -56.150
flat angles P-C4'-P energy: -37.554
tors. eta vs tors. theta energy: -14.123
Dist. restrs. and SS energy: 0.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -436.765764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.765764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.349618 (E_RNA)
where:
Base-Base interactions energy: -228.287
where: short stacking energy: -115.957
Base-Backbone interact. energy: 2.053
local terms energy: -211.115857
where:
bonds (distance) C4'-P energy: -53.233
bonds (distance) P-C4' energy: -55.097
flat angles C4'-P-C4' energy: -55.000
flat angles P-C4'-P energy: -34.291
tors. eta vs tors. theta energy: -13.495
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -1044.785011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.785011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.904844 (E_RNA)
where:
Base-Base interactions energy: -683.260
where: short stacking energy: -307.876
Base-Backbone interact. energy: -3.263
local terms energy: -358.381789
where:
bonds (distance) C4'-P energy: -67.018
bonds (distance) P-C4' energy: -74.179
flat angles C4'-P-C4' energy: -75.472
flat angles P-C4'-P energy: -50.325
tors. eta vs tors. theta energy: -91.389
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -998.229761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.229761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.506531 (E_RNA)
where:
Base-Base interactions energy: -652.093
where: short stacking energy: -290.358
Base-Backbone interact. energy: -1.709
local terms energy: -344.704731
where:
bonds (distance) C4'-P energy: -71.138
bonds (distance) P-C4' energy: -62.929
flat angles C4'-P-C4' energy: -76.494
flat angles P-C4'-P energy: -54.913
tors. eta vs tors. theta energy: -79.230
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -838.209094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.209094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.308189 (E_RNA)
where:
Base-Base interactions energy: -520.531
where: short stacking energy: -222.061
Base-Backbone interact. energy: -0.184
local terms energy: -317.593506
where:
bonds (distance) C4'-P energy: -67.648
bonds (distance) P-C4' energy: -65.112
flat angles C4'-P-C4' energy: -69.187
flat angles P-C4'-P energy: -48.593
tors. eta vs tors. theta energy: -67.055
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -771.379567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.379567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.531011 (E_RNA)
where:
Base-Base interactions energy: -474.737
where: short stacking energy: -233.056
Base-Backbone interact. energy: 0.520
local terms energy: -297.314702
where:
bonds (distance) C4'-P energy: -67.351
bonds (distance) P-C4' energy: -64.854
flat angles C4'-P-C4' energy: -60.342
flat angles P-C4'-P energy: -36.860
tors. eta vs tors. theta energy: -67.908
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -661.447036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.447036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.922082 (E_RNA)
where:
Base-Base interactions energy: -393.526
where: short stacking energy: -181.669
Base-Backbone interact. energy: 0.961
local terms energy: -269.357636
where:
bonds (distance) C4'-P energy: -61.730
bonds (distance) P-C4' energy: -63.295
flat angles C4'-P-C4' energy: -64.799
flat angles P-C4'-P energy: -39.429
tors. eta vs tors. theta energy: -40.104
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -581.154114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.154114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.645503 (E_RNA)
where:
Base-Base interactions energy: -332.399
where: short stacking energy: -170.641
Base-Backbone interact. energy: -1.059
local terms energy: -248.187963
where:
bonds (distance) C4'-P energy: -62.150
bonds (distance) P-C4' energy: -58.309
flat angles C4'-P-C4' energy: -63.315
flat angles P-C4'-P energy: -39.557
tors. eta vs tors. theta energy: -24.857
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -541.997709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.997709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.204530 (E_RNA)
where:
Base-Base interactions energy: -306.451
where: short stacking energy: -150.651
Base-Backbone interact. energy: -1.022
local terms energy: -234.732025
where:
bonds (distance) C4'-P energy: -53.206
bonds (distance) P-C4' energy: -61.339
flat angles C4'-P-C4' energy: -57.842
flat angles P-C4'-P energy: -34.113
tors. eta vs tors. theta energy: -28.232
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -533.096841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.096841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.344182 (E_RNA)
where:
Base-Base interactions energy: -282.728
where: short stacking energy: -144.632
Base-Backbone interact. energy: -0.814
local terms energy: -249.802708
where:
bonds (distance) C4'-P energy: -66.535
bonds (distance) P-C4' energy: -59.617
flat angles C4'-P-C4' energy: -54.342
flat angles P-C4'-P energy: -41.943
tors. eta vs tors. theta energy: -27.366
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -477.920542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.920542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.704734 (E_RNA)
where:
Base-Base interactions energy: -246.897
where: short stacking energy: -116.138
Base-Backbone interact. energy: -2.587
local terms energy: -229.221381
where:
bonds (distance) C4'-P energy: -58.816
bonds (distance) P-C4' energy: -76.688
flat angles C4'-P-C4' energy: -50.317
flat angles P-C4'-P energy: -37.016
tors. eta vs tors. theta energy: -6.385
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -435.983690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.983690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.026986 (E_RNA)
where:
Base-Base interactions energy: -226.923
where: short stacking energy: -119.132
Base-Backbone interact. energy: -1.367
local terms energy: -207.736399
where:
bonds (distance) C4'-P energy: -59.516
bonds (distance) P-C4' energy: -66.511
flat angles C4'-P-C4' energy: -43.161
flat angles P-C4'-P energy: -36.972
tors. eta vs tors. theta energy: -1.576
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -1042.999822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.999822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.122608 (E_RNA)
where:
Base-Base interactions energy: -709.654
where: short stacking energy: -317.213
Base-Backbone interact. energy: -1.308
local terms energy: -332.159802
where:
bonds (distance) C4'-P energy: -65.173
bonds (distance) P-C4' energy: -60.836
flat angles C4'-P-C4' energy: -74.445
flat angles P-C4'-P energy: -45.160
tors. eta vs tors. theta energy: -86.545
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -1019.675516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.675516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.724485 (E_RNA)
where:
Base-Base interactions energy: -683.883
where: short stacking energy: -291.029
Base-Backbone interact. energy: -1.156
local terms energy: -334.685005
where:
bonds (distance) C4'-P energy: -60.632
bonds (distance) P-C4' energy: -61.007
flat angles C4'-P-C4' energy: -79.517
flat angles P-C4'-P energy: -43.344
tors. eta vs tors. theta energy: -90.185
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -885.408936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.408936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.526519 (E_RNA)
where:
Base-Base interactions energy: -573.765
where: short stacking energy: -255.834
Base-Backbone interact. energy: -0.551
local terms energy: -311.210033
where:
bonds (distance) C4'-P energy: -70.850
bonds (distance) P-C4' energy: -70.534
flat angles C4'-P-C4' energy: -61.836
flat angles P-C4'-P energy: -37.498
tors. eta vs tors. theta energy: -70.492
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -802.419862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.419862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.639916 (E_RNA)
where:
Base-Base interactions energy: -475.573
where: short stacking energy: -243.289
Base-Backbone interact. energy: -1.113
local terms energy: -325.954113
where:
bonds (distance) C4'-P energy: -68.819
bonds (distance) P-C4' energy: -71.862
flat angles C4'-P-C4' energy: -72.768
flat angles P-C4'-P energy: -47.472
tors. eta vs tors. theta energy: -65.032
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -685.315506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.315506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.782952 (E_RNA)
where:
Base-Base interactions energy: -408.617
where: short stacking energy: -205.323
Base-Backbone interact. energy: -1.699
local terms energy: -275.467208
where:
bonds (distance) C4'-P energy: -56.432
bonds (distance) P-C4' energy: -74.598
flat angles C4'-P-C4' energy: -56.191
flat angles P-C4'-P energy: -40.871
tors. eta vs tors. theta energy: -47.374
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -566.514773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.514773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.543034 (E_RNA)
where:
Base-Base interactions energy: -342.647
where: short stacking energy: -171.075
Base-Backbone interact. energy: 0.007
local terms energy: -223.903625
where:
bonds (distance) C4'-P energy: -48.481
bonds (distance) P-C4' energy: -53.580
flat angles C4'-P-C4' energy: -46.607
flat angles P-C4'-P energy: -49.119
tors. eta vs tors. theta energy: -26.117
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -551.212993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.212993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.398293 (E_RNA)
where:
Base-Base interactions energy: -310.353
where: short stacking energy: -158.056
Base-Backbone interact. energy: 0.116
local terms energy: -241.162222
where:
bonds (distance) C4'-P energy: -58.330
bonds (distance) P-C4' energy: -65.634
flat angles C4'-P-C4' energy: -46.561
flat angles P-C4'-P energy: -38.386
tors. eta vs tors. theta energy: -32.252
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -480.511996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.511996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.177938 (E_RNA)
where:
Base-Base interactions energy: -255.991
where: short stacking energy: -106.406
Base-Backbone interact. energy: -1.600
local terms energy: -223.587213
where:
bonds (distance) C4'-P energy: -60.233
bonds (distance) P-C4' energy: -60.476
flat angles C4'-P-C4' energy: -51.117
flat angles P-C4'-P energy: -35.203
tors. eta vs tors. theta energy: -16.558
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -455.222395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.222395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.551658 (E_RNA)
where:
Base-Base interactions energy: -241.506
where: short stacking energy: -121.477
Base-Backbone interact. energy: 0.560
local terms energy: -214.605045
where:
bonds (distance) C4'-P energy: -49.055
bonds (distance) P-C4' energy: -56.919
flat angles C4'-P-C4' energy: -52.273
flat angles P-C4'-P energy: -39.662
tors. eta vs tors. theta energy: -16.696
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -437.990882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.990882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.248547 (E_RNA)
where:
Base-Base interactions energy: -241.824
where: short stacking energy: -123.636
Base-Backbone interact. energy: 1.067
local terms energy: -197.491607
where:
bonds (distance) C4'-P energy: -47.615
bonds (distance) P-C4' energy: -54.059
flat angles C4'-P-C4' energy: -56.728
flat angles P-C4'-P energy: -23.617
tors. eta vs tors. theta energy: -15.472
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -1012.831598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.831598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.310921 (E_RNA)
where:
Base-Base interactions energy: -656.200
where: short stacking energy: -293.577
Base-Backbone interact. energy: -1.174
local terms energy: -355.937017
where:
bonds (distance) C4'-P energy: -66.049
bonds (distance) P-C4' energy: -76.250
flat angles C4'-P-C4' energy: -80.136
flat angles P-C4'-P energy: -49.059
tors. eta vs tors. theta energy: -84.443
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -1020.540415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.540415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.628090 (E_RNA)
where:
Base-Base interactions energy: -673.161
where: short stacking energy: -304.052
Base-Backbone interact. energy: -1.126
local terms energy: -346.341163
where:
bonds (distance) C4'-P energy: -68.386
bonds (distance) P-C4' energy: -67.210
flat angles C4'-P-C4' energy: -73.367
flat angles P-C4'-P energy: -46.888
tors. eta vs tors. theta energy: -90.489
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -873.082808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.082808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.258364 (E_RNA)
where:
Base-Base interactions energy: -544.454
where: short stacking energy: -263.466
Base-Backbone interact. energy: -0.714
local terms energy: -328.090791
where:
bonds (distance) C4'-P energy: -65.482
bonds (distance) P-C4' energy: -69.955
flat angles C4'-P-C4' energy: -73.594
flat angles P-C4'-P energy: -50.233
tors. eta vs tors. theta energy: -68.826
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -747.697480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.697480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.140550 (E_RNA)
where:
Base-Base interactions energy: -459.956
where: short stacking energy: -217.171
Base-Backbone interact. energy: 0.009
local terms energy: -288.193297
where:
bonds (distance) C4'-P energy: -63.587
bonds (distance) P-C4' energy: -60.795
flat angles C4'-P-C4' energy: -60.735
flat angles P-C4'-P energy: -51.270
tors. eta vs tors. theta energy: -51.806
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -680.514544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.514544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.583241 (E_RNA)
where:
Base-Base interactions energy: -410.589
where: short stacking energy: -194.438
Base-Backbone interact. energy: 2.414
local terms energy: -272.408372
where:
bonds (distance) C4'-P energy: -64.169
bonds (distance) P-C4' energy: -64.143
flat angles C4'-P-C4' energy: -65.929
flat angles P-C4'-P energy: -40.886
tors. eta vs tors. theta energy: -37.281
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -558.787771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.787771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.835520 (E_RNA)
where:
Base-Base interactions energy: -309.791
where: short stacking energy: -158.358
Base-Backbone interact. energy: 1.133
local terms energy: -250.176972
where:
bonds (distance) C4'-P energy: -62.772
bonds (distance) P-C4' energy: -65.928
flat angles C4'-P-C4' energy: -59.902
flat angles P-C4'-P energy: -37.524
tors. eta vs tors. theta energy: -24.050
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -578.929772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.929772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.192630 (E_RNA)
where:
Base-Base interactions energy: -309.509
where: short stacking energy: -171.657
Base-Backbone interact. energy: -0.969
local terms energy: -268.714033
where:
bonds (distance) C4'-P energy: -67.013
bonds (distance) P-C4' energy: -61.570
flat angles C4'-P-C4' energy: -65.516
flat angles P-C4'-P energy: -35.730
tors. eta vs tors. theta energy: -38.885
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -490.189878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.189878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.802536 (E_RNA)
where:
Base-Base interactions energy: -266.091
where: short stacking energy: -135.371
Base-Backbone interact. energy: 1.908
local terms energy: -226.618644
where:
bonds (distance) C4'-P energy: -51.669
bonds (distance) P-C4' energy: -51.458
flat angles C4'-P-C4' energy: -57.358
flat angles P-C4'-P energy: -39.863
tors. eta vs tors. theta energy: -26.271
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -448.470209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.470209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.765391 (E_RNA)
where:
Base-Base interactions energy: -250.237
where: short stacking energy: -124.070
Base-Backbone interact. energy: 1.903
local terms energy: -200.430947
where:
bonds (distance) C4'-P energy: -40.454
bonds (distance) P-C4' energy: -61.087
flat angles C4'-P-C4' energy: -53.500
flat angles P-C4'-P energy: -30.803
tors. eta vs tors. theta energy: -14.588
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -420.626104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.626104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.813258 (E_RNA)
where:
Base-Base interactions energy: -237.283
where: short stacking energy: -113.440
Base-Backbone interact. energy: 1.201
local terms energy: -184.730832
where:
bonds (distance) C4'-P energy: -57.442
bonds (distance) P-C4' energy: -50.764
flat angles C4'-P-C4' energy: -50.168
flat angles P-C4'-P energy: -32.396
tors. eta vs tors. theta energy: 6.039
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -1061.630172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.630172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.740674 (E_RNA)
where:
Base-Base interactions energy: -707.916
where: short stacking energy: -299.889
Base-Backbone interact. energy: -1.576
local terms energy: -352.249281
where:
bonds (distance) C4'-P energy: -63.969
bonds (distance) P-C4' energy: -70.582
flat angles C4'-P-C4' energy: -78.756
flat angles P-C4'-P energy: -45.642
tors. eta vs tors. theta energy: -93.299
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -994.350369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.350369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.368789 (E_RNA)
where:
Base-Base interactions energy: -648.715
where: short stacking energy: -298.216
Base-Backbone interact. energy: -3.483
local terms energy: -342.171262
where:
bonds (distance) C4'-P energy: -59.057
bonds (distance) P-C4' energy: -65.701
flat angles C4'-P-C4' energy: -76.188
flat angles P-C4'-P energy: -48.146
tors. eta vs tors. theta energy: -93.079
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -878.568772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.568772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.714361 (E_RNA)
where:
Base-Base interactions energy: -556.736
where: short stacking energy: -265.313
Base-Backbone interact. energy: -0.050
local terms energy: -321.928942
where:
bonds (distance) C4'-P energy: -61.547
bonds (distance) P-C4' energy: -62.400
flat angles C4'-P-C4' energy: -77.977
flat angles P-C4'-P energy: -53.441
tors. eta vs tors. theta energy: -66.564
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -740.868586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.868586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.350406 (E_RNA)
where:
Base-Base interactions energy: -450.209
where: short stacking energy: -223.558
Base-Backbone interact. energy: -0.512
local terms energy: -290.629652
where:
bonds (distance) C4'-P energy: -72.741
bonds (distance) P-C4' energy: -66.146
flat angles C4'-P-C4' energy: -66.264
flat angles P-C4'-P energy: -33.310
tors. eta vs tors. theta energy: -52.168
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -701.298745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.298745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.372742 (E_RNA)
where:
Base-Base interactions energy: -423.842
where: short stacking energy: -220.021
Base-Backbone interact. energy: 0.407
local terms energy: -278.937996
where:
bonds (distance) C4'-P energy: -62.701
bonds (distance) P-C4' energy: -64.691
flat angles C4'-P-C4' energy: -57.747
flat angles P-C4'-P energy: -41.954
tors. eta vs tors. theta energy: -51.846
Dist. restrs. and SS energy: 1.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -588.269674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.269674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.780906 (E_RNA)
where:
Base-Base interactions energy: -334.451
where: short stacking energy: -177.427
Base-Backbone interact. energy: 1.381
local terms energy: -255.711444
where:
bonds (distance) C4'-P energy: -66.217
bonds (distance) P-C4' energy: -61.752
flat angles C4'-P-C4' energy: -54.274
flat angles P-C4'-P energy: -41.617
tors. eta vs tors. theta energy: -31.850
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -553.912340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.912340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.268985 (E_RNA)
where:
Base-Base interactions energy: -320.462
where: short stacking energy: -177.301
Base-Backbone interact. energy: -1.007
local terms energy: -232.799505
where:
bonds (distance) C4'-P energy: -53.174
bonds (distance) P-C4' energy: -67.350
flat angles C4'-P-C4' energy: -42.374
flat angles P-C4'-P energy: -32.192
tors. eta vs tors. theta energy: -37.709
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -474.245730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.245730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.596735 (E_RNA)
where:
Base-Base interactions energy: -272.197
where: short stacking energy: -130.329
Base-Backbone interact. energy: -0.684
local terms energy: -201.716053
where:
bonds (distance) C4'-P energy: -56.989
bonds (distance) P-C4' energy: -56.089
flat angles C4'-P-C4' energy: -48.565
flat angles P-C4'-P energy: -32.854
tors. eta vs tors. theta energy: -7.219
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -462.219488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.219488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.774569 (E_RNA)
where:
Base-Base interactions energy: -229.057
where: short stacking energy: -112.578
Base-Backbone interact. energy: -1.416
local terms energy: -232.301156
where:
bonds (distance) C4'-P energy: -63.581
bonds (distance) P-C4' energy: -57.989
flat angles C4'-P-C4' energy: -57.463
flat angles P-C4'-P energy: -45.719
tors. eta vs tors. theta energy: -7.549
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -442.019124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.019124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.425637 (E_RNA)
where:
Base-Base interactions energy: -240.497
where: short stacking energy: -108.435
Base-Backbone interact. energy: -0.540
local terms energy: -201.389247
where:
bonds (distance) C4'-P energy: -60.034
bonds (distance) P-C4' energy: -56.256
flat angles C4'-P-C4' energy: -40.541
flat angles P-C4'-P energy: -35.872
tors. eta vs tors. theta energy: -8.687
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -1063.974205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.974205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.107523 (E_RNA)
where:
Base-Base interactions energy: -701.737
where: short stacking energy: -294.057
Base-Backbone interact. energy: 1.477
local terms energy: -363.847066
where:
bonds (distance) C4'-P energy: -70.351
bonds (distance) P-C4' energy: -74.795
flat angles C4'-P-C4' energy: -77.587
flat angles P-C4'-P energy: -49.285
tors. eta vs tors. theta energy: -91.829
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -996.363433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.363433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.363433 (E_RNA)
where:
Base-Base interactions energy: -644.666
where: short stacking energy: -312.151
Base-Backbone interact. energy: -0.691
local terms energy: -351.006296
where:
bonds (distance) C4'-P energy: -69.931
bonds (distance) P-C4' energy: -65.853
flat angles C4'-P-C4' energy: -75.580
flat angles P-C4'-P energy: -50.443
tors. eta vs tors. theta energy: -89.200
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -837.481882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.481882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.840572 (E_RNA)
where:
Base-Base interactions energy: -523.633
where: short stacking energy: -233.814
Base-Backbone interact. energy: -0.791
local terms energy: -313.417089
where:
bonds (distance) C4'-P energy: -69.521
bonds (distance) P-C4' energy: -61.632
flat angles C4'-P-C4' energy: -66.983
flat angles P-C4'-P energy: -52.015
tors. eta vs tors. theta energy: -63.266
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -750.712304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.712304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.858199 (E_RNA)
where:
Base-Base interactions energy: -452.566
where: short stacking energy: -204.291
Base-Backbone interact. energy: 1.563
local terms energy: -299.854626
where:
bonds (distance) C4'-P energy: -63.134
bonds (distance) P-C4' energy: -61.094
flat angles C4'-P-C4' energy: -69.867
flat angles P-C4'-P energy: -49.990
tors. eta vs tors. theta energy: -55.769
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -654.899781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.899781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.000299 (E_RNA)
where:
Base-Base interactions energy: -368.517
where: short stacking energy: -181.378
Base-Backbone interact. energy: -1.475
local terms energy: -285.008722
where:
bonds (distance) C4'-P energy: -56.544
bonds (distance) P-C4' energy: -65.509
flat angles C4'-P-C4' energy: -70.406
flat angles P-C4'-P energy: -45.571
tors. eta vs tors. theta energy: -46.978
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -564.085197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.085197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.372754 (E_RNA)
where:
Base-Base interactions energy: -331.829
where: short stacking energy: -167.772
Base-Backbone interact. energy: -0.260
local terms energy: -232.283599
where:
bonds (distance) C4'-P energy: -56.333
bonds (distance) P-C4' energy: -71.751
flat angles C4'-P-C4' energy: -51.725
flat angles P-C4'-P energy: -23.800
tors. eta vs tors. theta energy: -28.674
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -535.199120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.199120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.854241 (E_RNA)
where:
Base-Base interactions energy: -292.181
where: short stacking energy: -147.010
Base-Backbone interact. energy: 3.972
local terms energy: -247.644939
where:
bonds (distance) C4'-P energy: -62.559
bonds (distance) P-C4' energy: -62.116
flat angles C4'-P-C4' energy: -63.566
flat angles P-C4'-P energy: -31.826
tors. eta vs tors. theta energy: -27.578
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -481.185382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.185382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.487190 (E_RNA)
where:
Base-Base interactions energy: -267.251
where: short stacking energy: -148.370
Base-Backbone interact. energy: 1.019
local terms energy: -215.255125
where:
bonds (distance) C4'-P energy: -58.783
bonds (distance) P-C4' energy: -59.346
flat angles C4'-P-C4' energy: -44.038
flat angles P-C4'-P energy: -32.303
tors. eta vs tors. theta energy: -20.784
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -430.923510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.923510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.086405 (E_RNA)
where:
Base-Base interactions energy: -231.712
where: short stacking energy: -120.706
Base-Backbone interact. energy: 0.515
local terms energy: -199.889681
where:
bonds (distance) C4'-P energy: -59.170
bonds (distance) P-C4' energy: -54.885
flat angles C4'-P-C4' energy: -59.440
flat angles P-C4'-P energy: -27.869
tors. eta vs tors. theta energy: 1.474
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -441.188311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.188311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.409108 (E_RNA)
where:
Base-Base interactions energy: -244.335
where: short stacking energy: -103.123
Base-Backbone interact. energy: -1.848
local terms energy: -195.225852
where:
bonds (distance) C4'-P energy: -53.466
bonds (distance) P-C4' energy: -55.764
flat angles C4'-P-C4' energy: -60.087
flat angles P-C4'-P energy: -29.788
tors. eta vs tors. theta energy: 3.879
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -1037.497752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.497752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.831735 (E_RNA)
where:
Base-Base interactions energy: -690.737
where: short stacking energy: -301.179
Base-Backbone interact. energy: -1.109
local terms energy: -345.985124
where:
bonds (distance) C4'-P energy: -69.261
bonds (distance) P-C4' energy: -61.805
flat angles C4'-P-C4' energy: -69.963
flat angles P-C4'-P energy: -57.128
tors. eta vs tors. theta energy: -87.829
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -1004.170681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.170681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.209928 (E_RNA)
where:
Base-Base interactions energy: -658.132
where: short stacking energy: -291.512
Base-Backbone interact. energy: -4.368
local terms energy: -341.709810
where:
bonds (distance) C4'-P energy: -67.916
bonds (distance) P-C4' energy: -72.490
flat angles C4'-P-C4' energy: -70.423
flat angles P-C4'-P energy: -45.669
tors. eta vs tors. theta energy: -85.212
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -852.837268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.837268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.983072 (E_RNA)
where:
Base-Base interactions energy: -525.398
where: short stacking energy: -252.046
Base-Backbone interact. energy: -0.158
local terms energy: -327.426294
where:
bonds (distance) C4'-P energy: -70.753
bonds (distance) P-C4' energy: -65.178
flat angles C4'-P-C4' energy: -72.529
flat angles P-C4'-P energy: -48.876
tors. eta vs tors. theta energy: -70.090
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -758.648455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.648455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.784703 (E_RNA)
where:
Base-Base interactions energy: -460.066
where: short stacking energy: -237.087
Base-Backbone interact. energy: -1.181
local terms energy: -297.538097
where:
bonds (distance) C4'-P energy: -67.205
bonds (distance) P-C4' energy: -53.384
flat angles C4'-P-C4' energy: -64.596
flat angles P-C4'-P energy: -48.571
tors. eta vs tors. theta energy: -63.783
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -680.823544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.823544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.018080 (E_RNA)
where:
Base-Base interactions energy: -396.405
where: short stacking energy: -188.674
Base-Backbone interact. energy: -0.580
local terms energy: -284.032381
where:
bonds (distance) C4'-P energy: -61.986
bonds (distance) P-C4' energy: -69.927
flat angles C4'-P-C4' energy: -60.314
flat angles P-C4'-P energy: -41.175
tors. eta vs tors. theta energy: -50.631
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -584.519148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.519148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.659006 (E_RNA)
where:
Base-Base interactions energy: -336.201
where: short stacking energy: -175.151
Base-Backbone interact. energy: -1.893
local terms energy: -246.565854
where:
bonds (distance) C4'-P energy: -60.985
bonds (distance) P-C4' energy: -56.040
flat angles C4'-P-C4' energy: -58.064
flat angles P-C4'-P energy: -44.814
tors. eta vs tors. theta energy: -26.662
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -565.395636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.395636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.566246 (E_RNA)
where:
Base-Base interactions energy: -309.393
where: short stacking energy: -170.196
Base-Backbone interact. energy: -0.862
local terms energy: -255.310457
where:
bonds (distance) C4'-P energy: -62.886
bonds (distance) P-C4' energy: -64.914
flat angles C4'-P-C4' energy: -62.373
flat angles P-C4'-P energy: -34.839
tors. eta vs tors. theta energy: -30.298
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -481.014766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.014766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.368085 (E_RNA)
where:
Base-Base interactions energy: -251.054
where: short stacking energy: -132.081
Base-Backbone interact. energy: 2.824
local terms energy: -233.138222
where:
bonds (distance) C4'-P energy: -53.040
bonds (distance) P-C4' energy: -64.576
flat angles C4'-P-C4' energy: -64.086
flat angles P-C4'-P energy: -32.775
tors. eta vs tors. theta energy: -18.662
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -463.111069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.111069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.556684 (E_RNA)
where:
Base-Base interactions energy: -243.805
where: short stacking energy: -125.081
Base-Backbone interact. energy: -0.516
local terms energy: -219.235858
where:
bonds (distance) C4'-P energy: -52.859
bonds (distance) P-C4' energy: -61.339
flat angles C4'-P-C4' energy: -61.628
flat angles P-C4'-P energy: -25.368
tors. eta vs tors. theta energy: -18.041
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -426.211077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.211077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.538995 (E_RNA)
where:
Base-Base interactions energy: -238.247
where: short stacking energy: -121.124
Base-Backbone interact. energy: 0.726
local terms energy: -189.018526
where:
bonds (distance) C4'-P energy: -41.558
bonds (distance) P-C4' energy: -74.263
flat angles C4'-P-C4' energy: -41.098
flat angles P-C4'-P energy: -22.531
tors. eta vs tors. theta energy: -9.569
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -1024.239628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.239628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.468141 (E_RNA)
where:
Base-Base interactions energy: -667.051
where: short stacking energy: -298.453
Base-Backbone interact. energy: -0.601
local terms energy: -356.815846
where:
bonds (distance) C4'-P energy: -70.202
bonds (distance) P-C4' energy: -70.681
flat angles C4'-P-C4' energy: -70.467
flat angles P-C4'-P energy: -52.419
tors. eta vs tors. theta energy: -93.046
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -984.272123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.272123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.490285 (E_RNA)
where:
Base-Base interactions energy: -655.103
where: short stacking energy: -286.314
Base-Backbone interact. energy: -2.277
local terms energy: -327.109584
where:
bonds (distance) C4'-P energy: -64.260
bonds (distance) P-C4' energy: -53.348
flat angles C4'-P-C4' energy: -72.007
flat angles P-C4'-P energy: -44.488
tors. eta vs tors. theta energy: -93.006
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -858.891386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.891386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.477441 (E_RNA)
where:
Base-Base interactions energy: -513.073
where: short stacking energy: -253.919
Base-Backbone interact. energy: -0.285
local terms energy: -346.119298
where:
bonds (distance) C4'-P energy: -67.186
bonds (distance) P-C4' energy: -78.552
flat angles C4'-P-C4' energy: -75.249
flat angles P-C4'-P energy: -47.356
tors. eta vs tors. theta energy: -77.776
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -785.959190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.959190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.035580 (E_RNA)
where:
Base-Base interactions energy: -477.711
where: short stacking energy: -228.171
Base-Backbone interact. energy: -1.693
local terms energy: -306.632041
where:
bonds (distance) C4'-P energy: -63.924
bonds (distance) P-C4' energy: -69.379
flat angles C4'-P-C4' energy: -67.668
flat angles P-C4'-P energy: -43.192
tors. eta vs tors. theta energy: -62.470
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -643.013835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.013835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.232990 (E_RNA)
where:
Base-Base interactions energy: -373.414
where: short stacking energy: -205.514
Base-Backbone interact. energy: -0.331
local terms energy: -270.488398
where:
bonds (distance) C4'-P energy: -63.982
bonds (distance) P-C4' energy: -62.520
flat angles C4'-P-C4' energy: -67.187
flat angles P-C4'-P energy: -28.789
tors. eta vs tors. theta energy: -48.011
Dist. restrs. and SS energy: 1.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -617.138143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.138143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.463009 (E_RNA)
where:
Base-Base interactions energy: -352.461
where: short stacking energy: -181.568
Base-Backbone interact. energy: 1.781
local terms energy: -266.783729
where:
bonds (distance) C4'-P energy: -64.167
bonds (distance) P-C4' energy: -62.566
flat angles C4'-P-C4' energy: -66.781
flat angles P-C4'-P energy: -35.066
tors. eta vs tors. theta energy: -38.204
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -527.026352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.026352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.956266 (E_RNA)
where:
Base-Base interactions energy: -298.971
where: short stacking energy: -125.507
Base-Backbone interact. energy: -0.255
local terms energy: -228.729747
where:
bonds (distance) C4'-P energy: -65.528
bonds (distance) P-C4' energy: -62.393
flat angles C4'-P-C4' energy: -43.651
flat angles P-C4'-P energy: -35.308
tors. eta vs tors. theta energy: -21.850
Dist. restrs. and SS energy: 0.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -518.309853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.309853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.367577 (E_RNA)
where:
Base-Base interactions energy: -280.601
where: short stacking energy: -147.088
Base-Backbone interact. energy: 0.154
local terms energy: -237.920703
where:
bonds (distance) C4'-P energy: -66.814
bonds (distance) P-C4' energy: -55.615
flat angles C4'-P-C4' energy: -60.865
flat angles P-C4'-P energy: -29.178
tors. eta vs tors. theta energy: -25.448
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -473.911217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.911217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.348644 (E_RNA)
where:
Base-Base interactions energy: -264.667
where: short stacking energy: -118.285
Base-Backbone interact. energy: 0.109
local terms energy: -209.790923
where:
bonds (distance) C4'-P energy: -51.047
bonds (distance) P-C4' energy: -58.773
flat angles C4'-P-C4' energy: -58.919
flat angles P-C4'-P energy: -21.776
tors. eta vs tors. theta energy: -19.275
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -434.692053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.692053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.019728 (E_RNA)
where:
Base-Base interactions energy: -217.025
where: short stacking energy: -96.009
Base-Backbone interact. energy: -3.829
local terms energy: -214.164987
where:
bonds (distance) C4'-P energy: -44.813
bonds (distance) P-C4' energy: -68.311
flat angles C4'-P-C4' energy: -57.218
flat angles P-C4'-P energy: -36.240
tors. eta vs tors. theta energy: -7.583
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -1023.972678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.972678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.427157 (E_RNA)
where:
Base-Base interactions energy: -675.910
where: short stacking energy: -309.036
Base-Backbone interact. energy: -1.910
local terms energy: -346.607593
where:
bonds (distance) C4'-P energy: -61.445
bonds (distance) P-C4' energy: -65.741
flat angles C4'-P-C4' energy: -77.731
flat angles P-C4'-P energy: -49.566
tors. eta vs tors. theta energy: -92.125
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -980.380242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.380242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.709378 (E_RNA)
where:
Base-Base interactions energy: -635.941
where: short stacking energy: -289.299
Base-Backbone interact. energy: -0.598
local terms energy: -344.170361
where:
bonds (distance) C4'-P energy: -66.690
bonds (distance) P-C4' energy: -74.245
flat angles C4'-P-C4' energy: -79.346
flat angles P-C4'-P energy: -37.536
tors. eta vs tors. theta energy: -86.353
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -817.428295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.428295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.652336 (E_RNA)
where:
Base-Base interactions energy: -498.363
where: short stacking energy: -236.196
Base-Backbone interact. energy: -1.533
local terms energy: -317.757151
where:
bonds (distance) C4'-P energy: -68.671
bonds (distance) P-C4' energy: -70.010
flat angles C4'-P-C4' energy: -75.409
flat angles P-C4'-P energy: -45.033
tors. eta vs tors. theta energy: -58.634
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -799.531835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.531835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.666504 (E_RNA)
where:
Base-Base interactions energy: -515.320
where: short stacking energy: -241.742
Base-Backbone interact. energy: -1.042
local terms energy: -283.304271
where:
bonds (distance) C4'-P energy: -52.651
bonds (distance) P-C4' energy: -65.698
flat angles C4'-P-C4' energy: -65.784
flat angles P-C4'-P energy: -39.524
tors. eta vs tors. theta energy: -59.647
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -654.578462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.578462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.926676 (E_RNA)
where:
Base-Base interactions energy: -387.321
where: short stacking energy: -205.127
Base-Backbone interact. energy: -0.960
local terms energy: -266.645093
where:
bonds (distance) C4'-P energy: -54.504
bonds (distance) P-C4' energy: -52.482
flat angles C4'-P-C4' energy: -63.904
flat angles P-C4'-P energy: -49.486
tors. eta vs tors. theta energy: -46.269
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -577.200107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.200107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.340421 (E_RNA)
where:
Base-Base interactions energy: -328.023
where: short stacking energy: -172.886
Base-Backbone interact. energy: 1.104
local terms energy: -250.421413
where:
bonds (distance) C4'-P energy: -51.849
bonds (distance) P-C4' energy: -59.321
flat angles C4'-P-C4' energy: -66.835
flat angles P-C4'-P energy: -39.692
tors. eta vs tors. theta energy: -32.725
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -550.443351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.443351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.531393 (E_RNA)
where:
Base-Base interactions energy: -326.950
where: short stacking energy: -145.025
Base-Backbone interact. energy: -0.289
local terms energy: -223.292586
where:
bonds (distance) C4'-P energy: -46.540
bonds (distance) P-C4' energy: -55.895
flat angles C4'-P-C4' energy: -64.987
flat angles P-C4'-P energy: -39.953
tors. eta vs tors. theta energy: -15.917
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -515.503636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.503636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.716290 (E_RNA)
where:
Base-Base interactions energy: -282.320
where: short stacking energy: -154.898
Base-Backbone interact. energy: 6.397
local terms energy: -239.793302
where:
bonds (distance) C4'-P energy: -67.244
bonds (distance) P-C4' energy: -61.130
flat angles C4'-P-C4' energy: -52.770
flat angles P-C4'-P energy: -29.997
tors. eta vs tors. theta energy: -28.653
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -448.840787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.840787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.178462 (E_RNA)
where:
Base-Base interactions energy: -232.182
where: short stacking energy: -125.619
Base-Backbone interact. energy: -0.525
local terms energy: -216.471961
where:
bonds (distance) C4'-P energy: -45.942
bonds (distance) P-C4' energy: -67.441
flat angles C4'-P-C4' energy: -62.496
flat angles P-C4'-P energy: -30.508
tors. eta vs tors. theta energy: -10.085
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -456.158401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.158401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.809028 (E_RNA)
where:
Base-Base interactions energy: -241.697
where: short stacking energy: -116.864
Base-Backbone interact. energy: -0.122
local terms energy: -216.989831
where:
bonds (distance) C4'-P energy: -64.366
bonds (distance) P-C4' energy: -50.027
flat angles C4'-P-C4' energy: -49.362
flat angles P-C4'-P energy: -32.905
tors. eta vs tors. theta energy: -20.330
Dist. restrs. and SS energy: 2.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -1028.074339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.074339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.253178 (E_RNA)
where:
Base-Base interactions energy: -695.379
where: short stacking energy: -319.715
Base-Backbone interact. energy: -3.293
local terms energy: -329.581664
where:
bonds (distance) C4'-P energy: -61.541
bonds (distance) P-C4' energy: -60.763
flat angles C4'-P-C4' energy: -72.555
flat angles P-C4'-P energy: -35.200
tors. eta vs tors. theta energy: -99.524
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -987.133161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.133161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.273275 (E_RNA)
where:
Base-Base interactions energy: -653.826
where: short stacking energy: -280.902
Base-Backbone interact. energy: -6.362
local terms energy: -327.084792
where:
bonds (distance) C4'-P energy: -61.991
bonds (distance) P-C4' energy: -59.795
flat angles C4'-P-C4' energy: -71.625
flat angles P-C4'-P energy: -51.612
tors. eta vs tors. theta energy: -82.062
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -886.182302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.182302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.532238 (E_RNA)
where:
Base-Base interactions energy: -572.663
where: short stacking energy: -278.943
Base-Backbone interact. energy: 0.610
local terms energy: -314.479226
where:
bonds (distance) C4'-P energy: -65.639
bonds (distance) P-C4' energy: -48.298
flat angles C4'-P-C4' energy: -74.358
flat angles P-C4'-P energy: -44.204
tors. eta vs tors. theta energy: -81.979
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -777.129526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.129526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.800289 (E_RNA)
where:
Base-Base interactions energy: -469.636
where: short stacking energy: -212.588
Base-Backbone interact. energy: -1.132
local terms energy: -307.031743
where:
bonds (distance) C4'-P energy: -59.869
bonds (distance) P-C4' energy: -66.170
flat angles C4'-P-C4' energy: -63.455
flat angles P-C4'-P energy: -50.120
tors. eta vs tors. theta energy: -67.418
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -752.235247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.235247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.776225 (E_RNA)
where:
Base-Base interactions energy: -441.737
where: short stacking energy: -213.675
Base-Backbone interact. energy: -1.186
local terms energy: -309.853175
where:
bonds (distance) C4'-P energy: -73.836
bonds (distance) P-C4' energy: -66.425
flat angles C4'-P-C4' energy: -62.525
flat angles P-C4'-P energy: -44.511
tors. eta vs tors. theta energy: -62.556
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -571.503832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.503832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.999467 (E_RNA)
where:
Base-Base interactions energy: -317.775
where: short stacking energy: -148.243
Base-Backbone interact. energy: 1.587
local terms energy: -255.811104
where:
bonds (distance) C4'-P energy: -69.032
bonds (distance) P-C4' energy: -58.015
flat angles C4'-P-C4' energy: -62.248
flat angles P-C4'-P energy: -26.992
tors. eta vs tors. theta energy: -39.524
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -536.400803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.400803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.619233 (E_RNA)
where:
Base-Base interactions energy: -307.184
where: short stacking energy: -141.837
Base-Backbone interact. energy: -0.997
local terms energy: -228.437629
where:
bonds (distance) C4'-P energy: -63.093
bonds (distance) P-C4' energy: -52.818
flat angles C4'-P-C4' energy: -55.500
flat angles P-C4'-P energy: -30.299
tors. eta vs tors. theta energy: -26.727
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -515.630715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.630715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.008451 (E_RNA)
where:
Base-Base interactions energy: -301.618
where: short stacking energy: -146.739
Base-Backbone interact. energy: -0.236
local terms energy: -214.154814
where:
bonds (distance) C4'-P energy: -52.591
bonds (distance) P-C4' energy: -75.441
flat angles C4'-P-C4' energy: -46.324
flat angles P-C4'-P energy: -17.924
tors. eta vs tors. theta energy: -21.874
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -470.569686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.569686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.069715 (E_RNA)
where:
Base-Base interactions energy: -255.516
where: short stacking energy: -128.800
Base-Backbone interact. energy: -1.008
local terms energy: -214.545451
where:
bonds (distance) C4'-P energy: -52.851
bonds (distance) P-C4' energy: -55.256
flat angles C4'-P-C4' energy: -49.129
flat angles P-C4'-P energy: -38.646
tors. eta vs tors. theta energy: -18.663
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -394.567522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.567522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.879945 (E_RNA)
where:
Base-Base interactions energy: -198.966
where: short stacking energy: -102.162
Base-Backbone interact. energy: 0.172
local terms energy: -201.086323
where:
bonds (distance) C4'-P energy: -50.333
bonds (distance) P-C4' energy: -57.206
flat angles C4'-P-C4' energy: -57.852
flat angles P-C4'-P energy: -32.365
tors. eta vs tors. theta energy: -3.330
Dist. restrs. and SS energy: 5.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -1040.634094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.634094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.707490 (E_RNA)
where:
Base-Base interactions energy: -683.837
where: short stacking energy: -299.265
Base-Backbone interact. energy: -1.515
local terms energy: -355.356173
where:
bonds (distance) C4'-P energy: -62.518
bonds (distance) P-C4' energy: -74.191
flat angles C4'-P-C4' energy: -82.799
flat angles P-C4'-P energy: -46.795
tors. eta vs tors. theta energy: -89.053
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -998.589561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.589561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.111922 (E_RNA)
where:
Base-Base interactions energy: -649.977
where: short stacking energy: -290.197
Base-Backbone interact. energy: 0.166
local terms energy: -349.300362
where:
bonds (distance) C4'-P energy: -55.052
bonds (distance) P-C4' energy: -67.412
flat angles C4'-P-C4' energy: -80.392
flat angles P-C4'-P energy: -57.057
tors. eta vs tors. theta energy: -89.388
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -853.645090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.645090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.070654 (E_RNA)
where:
Base-Base interactions energy: -526.580
where: short stacking energy: -269.146
Base-Backbone interact. energy: -0.880
local terms energy: -326.610843
where:
bonds (distance) C4'-P energy: -65.620
bonds (distance) P-C4' energy: -60.295
flat angles C4'-P-C4' energy: -78.261
flat angles P-C4'-P energy: -43.295
tors. eta vs tors. theta energy: -79.141
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -726.722737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.722737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.915676 (E_RNA)
where:
Base-Base interactions energy: -422.947
where: short stacking energy: -224.639
Base-Backbone interact. energy: 0.447
local terms energy: -304.415625
where:
bonds (distance) C4'-P energy: -66.425
bonds (distance) P-C4' energy: -58.146
flat angles C4'-P-C4' energy: -68.451
flat angles P-C4'-P energy: -55.965
tors. eta vs tors. theta energy: -55.429
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -733.123085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.123085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.159841 (E_RNA)
where:
Base-Base interactions energy: -463.576
where: short stacking energy: -226.279
Base-Backbone interact. energy: -0.981
local terms energy: -268.602860
where:
bonds (distance) C4'-P energy: -52.728
bonds (distance) P-C4' energy: -57.265
flat angles C4'-P-C4' energy: -66.478
flat angles P-C4'-P energy: -33.788
tors. eta vs tors. theta energy: -58.344
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -600.223281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.223281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.380212 (E_RNA)
where:
Base-Base interactions energy: -330.154
where: short stacking energy: -167.195
Base-Backbone interact. energy: -0.973
local terms energy: -269.253261
where:
bonds (distance) C4'-P energy: -66.675
bonds (distance) P-C4' energy: -64.462
flat angles C4'-P-C4' energy: -72.468
flat angles P-C4'-P energy: -33.944
tors. eta vs tors. theta energy: -31.704
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -564.959481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.959481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.679507 (E_RNA)
where:
Base-Base interactions energy: -320.824
where: short stacking energy: -152.117
Base-Backbone interact. energy: -1.654
local terms energy: -243.201137
where:
bonds (distance) C4'-P energy: -52.591
bonds (distance) P-C4' energy: -67.283
flat angles C4'-P-C4' energy: -52.084
flat angles P-C4'-P energy: -35.867
tors. eta vs tors. theta energy: -35.376
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 56
Temperature: 1.250000
Total energy: -501.293039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.293039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.722337 (E_RNA)
where:
Base-Base interactions energy: -272.686
where: short stacking energy: -132.270
Base-Backbone interact. energy: -1.512
local terms energy: -227.523656
where:
bonds (distance) C4'-P energy: -61.020
bonds (distance) P-C4' energy: -63.193
flat angles C4'-P-C4' energy: -65.187
flat angles P-C4'-P energy: -23.672
tors. eta vs tors. theta energy: -14.451
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -434.812670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.812670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.993479 (E_RNA)
where:
Base-Base interactions energy: -225.841
where: short stacking energy: -92.767
Base-Backbone interact. energy: -1.489
local terms energy: -207.663526
where:
bonds (distance) C4'-P energy: -49.981
bonds (distance) P-C4' energy: -70.392
flat angles C4'-P-C4' energy: -41.664
flat angles P-C4'-P energy: -38.708
tors. eta vs tors. theta energy: -6.918
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -424.873559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.873559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.280853 (E_RNA)
where:
Base-Base interactions energy: -220.903
where: short stacking energy: -108.822
Base-Backbone interact. energy: 1.628
local terms energy: -207.005916
where:
bonds (distance) C4'-P energy: -54.027
bonds (distance) P-C4' energy: -59.383
flat angles C4'-P-C4' energy: -65.818
flat angles P-C4'-P energy: -30.328
tors. eta vs tors. theta energy: 2.550
Dist. restrs. and SS energy: 1.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -1050.507678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.507678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.653658 (E_RNA)
where:
Base-Base interactions energy: -683.023
where: short stacking energy: -295.228
Base-Backbone interact. energy: -1.988
local terms energy: -365.643147
where:
bonds (distance) C4'-P energy: -66.045
bonds (distance) P-C4' energy: -64.848
flat angles C4'-P-C4' energy: -77.213
flat angles P-C4'-P energy: -57.917
tors. eta vs tors. theta energy: -99.621
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -958.576388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.576388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.932246 (E_RNA)
where:
Base-Base interactions energy: -622.723
where: short stacking energy: -288.094
Base-Backbone interact. energy: -3.021
local terms energy: -333.188140
where:
bonds (distance) C4'-P energy: -61.265
bonds (distance) P-C4' energy: -71.090
flat angles C4'-P-C4' energy: -67.514
flat angles P-C4'-P energy: -54.308
tors. eta vs tors. theta energy: -79.011
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -879.883791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.883791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.117981 (E_RNA)
where:
Base-Base interactions energy: -561.329
where: short stacking energy: -255.285
Base-Backbone interact. energy: -1.340
local terms energy: -317.449556
where:
bonds (distance) C4'-P energy: -67.171
bonds (distance) P-C4' energy: -64.069
flat angles C4'-P-C4' energy: -67.576
flat angles P-C4'-P energy: -38.520
tors. eta vs tors. theta energy: -80.115
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -741.310517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.310517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.937487 (E_RNA)
where:
Base-Base interactions energy: -467.719
where: short stacking energy: -234.023
Base-Backbone interact. energy: -0.306
local terms energy: -277.912460
where:
bonds (distance) C4'-P energy: -58.157
bonds (distance) P-C4' energy: -59.749
flat angles C4'-P-C4' energy: -60.823
flat angles P-C4'-P energy: -38.638
tors. eta vs tors. theta energy: -60.545
Dist. restrs. and SS energy: 4.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -752.701702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.701702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.959851 (E_RNA)
where:
Base-Base interactions energy: -460.507
where: short stacking energy: -214.584
Base-Backbone interact. energy: -1.743
local terms energy: -290.710030
where:
bonds (distance) C4'-P energy: -63.364
bonds (distance) P-C4' energy: -62.890
flat angles C4'-P-C4' energy: -64.453
flat angles P-C4'-P energy: -45.623
tors. eta vs tors. theta energy: -54.379
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -613.034768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.034768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.257017 (E_RNA)
where:
Base-Base interactions energy: -352.404
where: short stacking energy: -169.520
Base-Backbone interact. energy: 7.427
local terms energy: -268.280095
where:
bonds (distance) C4'-P energy: -60.800
bonds (distance) P-C4' energy: -60.882
flat angles C4'-P-C4' energy: -63.890
flat angles P-C4'-P energy: -48.724
tors. eta vs tors. theta energy: -33.984
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -510.855852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.855852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.181675 (E_RNA)
where:
Base-Base interactions energy: -267.378
where: short stacking energy: -123.089
Base-Backbone interact. energy: -0.235
local terms energy: -243.568022
where:
bonds (distance) C4'-P energy: -64.897
bonds (distance) P-C4' energy: -68.632
flat angles C4'-P-C4' energy: -64.884
flat angles P-C4'-P energy: -39.773
tors. eta vs tors. theta energy: -5.382
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -490.837683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.837683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.981790 (E_RNA)
where:
Base-Base interactions energy: -254.251
where: short stacking energy: -114.668
Base-Backbone interact. energy: 1.477
local terms energy: -238.207826
where:
bonds (distance) C4'-P energy: -53.920
bonds (distance) P-C4' energy: -62.036
flat angles C4'-P-C4' energy: -60.437
flat angles P-C4'-P energy: -38.361
tors. eta vs tors. theta energy: -23.454
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -447.031562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.031562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.324882 (E_RNA)
where:
Base-Base interactions energy: -245.199
where: short stacking energy: -94.932
Base-Backbone interact. energy: 0.147
local terms energy: -202.273095
where:
bonds (distance) C4'-P energy: -51.493
bonds (distance) P-C4' energy: -61.666
flat angles C4'-P-C4' energy: -51.096
flat angles P-C4'-P energy: -39.799
tors. eta vs tors. theta energy: 1.782
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -429.301118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.301118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.395571 (E_RNA)
where:
Base-Base interactions energy: -220.106
where: short stacking energy: -107.112
Base-Backbone interact. energy: 1.342
local terms energy: -211.632188
where:
bonds (distance) C4'-P energy: -54.610
bonds (distance) P-C4' energy: -57.035
flat angles C4'-P-C4' energy: -59.167
flat angles P-C4'-P energy: -38.343
tors. eta vs tors. theta energy: -2.478
Dist. restrs. and SS energy: 1.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -1057.213331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.213331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.304261 (E_RNA)
where:
Base-Base interactions energy: -664.785
where: short stacking energy: -305.010
Base-Backbone interact. energy: -1.003
local terms energy: -391.516027
where:
bonds (distance) C4'-P energy: -82.478
bonds (distance) P-C4' energy: -78.383
flat angles C4'-P-C4' energy: -85.764
flat angles P-C4'-P energy: -44.886
tors. eta vs tors. theta energy: -100.004
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -957.183078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.183078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.542747 (E_RNA)
where:
Base-Base interactions energy: -631.769
where: short stacking energy: -301.346
Base-Backbone interact. energy: -2.598
local terms energy: -323.175651
where:
bonds (distance) C4'-P energy: -60.318
bonds (distance) P-C4' energy: -70.769
flat angles C4'-P-C4' energy: -65.274
flat angles P-C4'-P energy: -44.770
tors. eta vs tors. theta energy: -82.044
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -905.294636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.294636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.409024 (E_RNA)
where:
Base-Base interactions energy: -557.170
where: short stacking energy: -262.875
Base-Backbone interact. energy: -0.539
local terms energy: -347.699937
where:
bonds (distance) C4'-P energy: -65.576
bonds (distance) P-C4' energy: -61.767
flat angles C4'-P-C4' energy: -72.961
flat angles P-C4'-P energy: -53.517
tors. eta vs tors. theta energy: -93.879
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -737.586225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.586225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.790859 (E_RNA)
where:
Base-Base interactions energy: -435.731
where: short stacking energy: -214.681
Base-Backbone interact. energy: -0.748
local terms energy: -301.311937
where:
bonds (distance) C4'-P energy: -61.607
bonds (distance) P-C4' energy: -66.751
flat angles C4'-P-C4' energy: -67.756
flat angles P-C4'-P energy: -51.386
tors. eta vs tors. theta energy: -53.812
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -727.996252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.996252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.773030 (E_RNA)
where:
Base-Base interactions energy: -441.234
where: short stacking energy: -221.256
Base-Backbone interact. energy: -1.076
local terms energy: -286.462664
where:
bonds (distance) C4'-P energy: -62.595
bonds (distance) P-C4' energy: -71.566
flat angles C4'-P-C4' energy: -61.705
flat angles P-C4'-P energy: -39.264
tors. eta vs tors. theta energy: -51.333
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -601.603732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.603732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.540544 (E_RNA)
where:
Base-Base interactions energy: -351.733
where: short stacking energy: -178.451
Base-Backbone interact. energy: -1.363
local terms energy: -249.443898
where:
bonds (distance) C4'-P energy: -56.950
bonds (distance) P-C4' energy: -70.026
flat angles C4'-P-C4' energy: -55.876
flat angles P-C4'-P energy: -24.536
tors. eta vs tors. theta energy: -42.055
Dist. restrs. and SS energy: 0.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -554.764409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.764409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.951561 (E_RNA)
where:
Base-Base interactions energy: -289.794
where: short stacking energy: -154.577
Base-Backbone interact. energy: 0.866
local terms energy: -266.023082
where:
bonds (distance) C4'-P energy: -63.291
bonds (distance) P-C4' energy: -70.175
flat angles C4'-P-C4' energy: -63.342
flat angles P-C4'-P energy: -40.475
tors. eta vs tors. theta energy: -28.741
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -506.078887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.078887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.096725 (E_RNA)
where:
Base-Base interactions energy: -279.881
where: short stacking energy: -126.507
Base-Backbone interact. energy: -2.124
local terms energy: -224.092551
where:
bonds (distance) C4'-P energy: -60.064
bonds (distance) P-C4' energy: -60.721
flat angles C4'-P-C4' energy: -57.400
flat angles P-C4'-P energy: -34.225
tors. eta vs tors. theta energy: -11.683
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -464.188481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.188481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.319360 (E_RNA)
where:
Base-Base interactions energy: -244.739
where: short stacking energy: -105.778
Base-Backbone interact. energy: 1.855
local terms energy: -221.435518
where:
bonds (distance) C4'-P energy: -58.103
bonds (distance) P-C4' energy: -54.361
flat angles C4'-P-C4' energy: -63.334
flat angles P-C4'-P energy: -38.877
tors. eta vs tors. theta energy: -6.760
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -427.786417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.786417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.891342 (E_RNA)
where:
Base-Base interactions energy: -207.215
where: short stacking energy: -100.777
Base-Backbone interact. energy: -2.141
local terms energy: -222.534874
where:
bonds (distance) C4'-P energy: -60.650
bonds (distance) P-C4' energy: -65.379
flat angles C4'-P-C4' energy: -55.186
flat angles P-C4'-P energy: -26.024
tors. eta vs tors. theta energy: -15.297
Dist. restrs. and SS energy: 4.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -1043.941523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.941523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.983426 (E_RNA)
where:
Base-Base interactions energy: -675.401
where: short stacking energy: -309.983
Base-Backbone interact. energy: -1.752
local terms energy: -366.830707
where:
bonds (distance) C4'-P energy: -70.591
bonds (distance) P-C4' energy: -71.211
flat angles C4'-P-C4' energy: -79.428
flat angles P-C4'-P energy: -45.950
tors. eta vs tors. theta energy: -99.650
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -1008.090536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.090536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.114521 (E_RNA)
where:
Base-Base interactions energy: -658.165
where: short stacking energy: -304.478
Base-Backbone interact. energy: -5.234
local terms energy: -344.715752
where:
bonds (distance) C4'-P energy: -71.567
bonds (distance) P-C4' energy: -65.135
flat angles C4'-P-C4' energy: -76.849
flat angles P-C4'-P energy: -42.900
tors. eta vs tors. theta energy: -88.264
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -925.438387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.438387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.839556 (E_RNA)
where:
Base-Base interactions energy: -594.493
where: short stacking energy: -278.190
Base-Backbone interact. energy: -2.978
local terms energy: -328.369068
where:
bonds (distance) C4'-P energy: -64.779
bonds (distance) P-C4' energy: -67.482
flat angles C4'-P-C4' energy: -61.678
flat angles P-C4'-P energy: -53.396
tors. eta vs tors. theta energy: -81.033
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -753.049477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.049477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.252354 (E_RNA)
where:
Base-Base interactions energy: -461.173
where: short stacking energy: -213.651
Base-Backbone interact. energy: -1.529
local terms energy: -290.549949
where:
bonds (distance) C4'-P energy: -58.090
bonds (distance) P-C4' energy: -64.346
flat angles C4'-P-C4' energy: -57.469
flat angles P-C4'-P energy: -41.898
tors. eta vs tors. theta energy: -68.747
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -690.352369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.352369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.551429 (E_RNA)
where:
Base-Base interactions energy: -416.045
where: short stacking energy: -215.795
Base-Backbone interact. energy: 1.815
local terms energy: -276.321449
where:
bonds (distance) C4'-P energy: -57.288
bonds (distance) P-C4' energy: -55.467
flat angles C4'-P-C4' energy: -64.389
flat angles P-C4'-P energy: -47.256
tors. eta vs tors. theta energy: -51.921
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -622.904684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.904684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.133236 (E_RNA)
where:
Base-Base interactions energy: -357.372
where: short stacking energy: -200.625
Base-Backbone interact. energy: -2.265
local terms energy: -263.495815
where:
bonds (distance) C4'-P energy: -59.159
bonds (distance) P-C4' energy: -58.058
flat angles C4'-P-C4' energy: -66.468
flat angles P-C4'-P energy: -38.242
tors. eta vs tors. theta energy: -41.569
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -562.655363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.655363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.106622 (E_RNA)
where:
Base-Base interactions energy: -318.940
where: short stacking energy: -168.559
Base-Backbone interact. energy: -1.478
local terms energy: -242.688528
where:
bonds (distance) C4'-P energy: -63.571
bonds (distance) P-C4' energy: -63.547
flat angles C4'-P-C4' energy: -53.357
flat angles P-C4'-P energy: -31.788
tors. eta vs tors. theta energy: -30.425
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -464.427644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.427644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.710058 (E_RNA)
where:
Base-Base interactions energy: -255.802
where: short stacking energy: -123.310
Base-Backbone interact. energy: 0.275
local terms energy: -209.183755
where:
bonds (distance) C4'-P energy: -58.125
bonds (distance) P-C4' energy: -64.101
flat angles C4'-P-C4' energy: -47.944
flat angles P-C4'-P energy: -21.871
tors. eta vs tors. theta energy: -17.142
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -473.939868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.939868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.201590 (E_RNA)
where:
Base-Base interactions energy: -261.682
where: short stacking energy: -120.041
Base-Backbone interact. energy: 0.903
local terms energy: -213.422373
where:
bonds (distance) C4'-P energy: -52.979
bonds (distance) P-C4' energy: -51.671
flat angles C4'-P-C4' energy: -56.943
flat angles P-C4'-P energy: -42.279
tors. eta vs tors. theta energy: -9.550
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -436.877528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.877528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.470626 (E_RNA)
where:
Base-Base interactions energy: -240.997
where: short stacking energy: -120.823
Base-Backbone interact. energy: 0.675
local terms energy: -197.148285
where:
bonds (distance) C4'-P energy: -49.981
bonds (distance) P-C4' energy: -60.101
flat angles C4'-P-C4' energy: -49.915
flat angles P-C4'-P energy: -30.069
tors. eta vs tors. theta energy: -7.082
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -1030.079089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.079089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.671930 (E_RNA)
where:
Base-Base interactions energy: -673.813
where: short stacking energy: -328.758
Base-Backbone interact. energy: 3.422
local terms energy: -360.280272
where:
bonds (distance) C4'-P energy: -71.365
bonds (distance) P-C4' energy: -67.239
flat angles C4'-P-C4' energy: -70.773
flat angles P-C4'-P energy: -54.184
tors. eta vs tors. theta energy: -96.719
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -993.042529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.042529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.318314 (E_RNA)
where:
Base-Base interactions energy: -654.375
where: short stacking energy: -306.483
Base-Backbone interact. energy: -2.570
local terms energy: -336.372704
where:
bonds (distance) C4'-P energy: -62.906
bonds (distance) P-C4' energy: -69.561
flat angles C4'-P-C4' energy: -76.473
flat angles P-C4'-P energy: -42.686
tors. eta vs tors. theta energy: -84.746
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -884.759889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.759889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.940451 (E_RNA)
where:
Base-Base interactions energy: -566.007
where: short stacking energy: -253.033
Base-Backbone interact. energy: 0.403
local terms energy: -319.336709
where:
bonds (distance) C4'-P energy: -62.112
bonds (distance) P-C4' energy: -62.848
flat angles C4'-P-C4' energy: -68.863
flat angles P-C4'-P energy: -51.827
tors. eta vs tors. theta energy: -73.687
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -750.106608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.106608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.183642 (E_RNA)
where:
Base-Base interactions energy: -442.750
where: short stacking energy: -224.027
Base-Backbone interact. energy: -0.358
local terms energy: -307.075627
where:
bonds (distance) C4'-P energy: -65.851
bonds (distance) P-C4' energy: -56.390
flat angles C4'-P-C4' energy: -64.658
flat angles P-C4'-P energy: -50.210
tors. eta vs tors. theta energy: -69.967
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -693.527733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.527733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.592394 (E_RNA)
where:
Base-Base interactions energy: -408.546
where: short stacking energy: -213.206
Base-Backbone interact. energy: -0.786
local terms energy: -285.260133
where:
bonds (distance) C4'-P energy: -56.343
bonds (distance) P-C4' energy: -61.015
flat angles C4'-P-C4' energy: -58.644
flat angles P-C4'-P energy: -48.309
tors. eta vs tors. theta energy: -60.949
Dist. restrs. and SS energy: 1.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -631.357836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.357836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.620369 (E_RNA)
where:
Base-Base interactions energy: -360.772
where: short stacking energy: -180.179
Base-Backbone interact. energy: 1.482
local terms energy: -272.329670
where:
bonds (distance) C4'-P energy: -69.222
bonds (distance) P-C4' energy: -58.646
flat angles C4'-P-C4' energy: -59.344
flat angles P-C4'-P energy: -44.623
tors. eta vs tors. theta energy: -40.495
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -512.589211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.589211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.679728 (E_RNA)
where:
Base-Base interactions energy: -255.921
where: short stacking energy: -141.818
Base-Backbone interact. energy: 0.302
local terms energy: -257.060245
where:
bonds (distance) C4'-P energy: -65.547
bonds (distance) P-C4' energy: -70.271
flat angles C4'-P-C4' energy: -65.333
flat angles P-C4'-P energy: -34.817
tors. eta vs tors. theta energy: -21.092
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -467.838728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.838728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.968428 (E_RNA)
where:
Base-Base interactions energy: -245.169
where: short stacking energy: -106.422
Base-Backbone interact. energy: 0.910
local terms energy: -223.709309
where:
bonds (distance) C4'-P energy: -58.336
bonds (distance) P-C4' energy: -68.813
flat angles C4'-P-C4' energy: -59.276
flat angles P-C4'-P energy: -27.823
tors. eta vs tors. theta energy: -9.461
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -467.095491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.095491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.749985 (E_RNA)
where:
Base-Base interactions energy: -268.200
where: short stacking energy: -128.602
Base-Backbone interact. energy: 2.311
local terms energy: -201.860205
where:
bonds (distance) C4'-P energy: -51.633
bonds (distance) P-C4' energy: -65.909
flat angles C4'-P-C4' energy: -47.752
flat angles P-C4'-P energy: -29.337
tors. eta vs tors. theta energy: -7.230
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -412.967124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.967124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.532255 (E_RNA)
where:
Base-Base interactions energy: -210.736
where: short stacking energy: -101.834
Base-Backbone interact. energy: 1.335
local terms energy: -204.131933
where:
bonds (distance) C4'-P energy: -53.979
bonds (distance) P-C4' energy: -61.405
flat angles C4'-P-C4' energy: -54.653
flat angles P-C4'-P energy: -28.499
tors. eta vs tors. theta energy: -5.596
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -1042.708933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.708933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.099747 (E_RNA)
where:
Base-Base interactions energy: -690.381
where: short stacking energy: -318.510
Base-Backbone interact. energy: -0.109
local terms energy: -352.610062
where:
bonds (distance) C4'-P energy: -73.765
bonds (distance) P-C4' energy: -59.850
flat angles C4'-P-C4' energy: -79.159
flat angles P-C4'-P energy: -43.256
tors. eta vs tors. theta energy: -96.580
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -959.107441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.107441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.119095 (E_RNA)
where:
Base-Base interactions energy: -660.072
where: short stacking energy: -288.448
Base-Backbone interact. energy: -2.129
local terms energy: -296.917866
where:
bonds (distance) C4'-P energy: -50.763
bonds (distance) P-C4' energy: -58.082
flat angles C4'-P-C4' energy: -71.327
flat angles P-C4'-P energy: -39.666
tors. eta vs tors. theta energy: -77.080
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -868.969929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.969929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.166550 (E_RNA)
where:
Base-Base interactions energy: -515.281
where: short stacking energy: -254.043
Base-Backbone interact. energy: 1.722
local terms energy: -355.607183
where:
bonds (distance) C4'-P energy: -76.945
bonds (distance) P-C4' energy: -79.055
flat angles C4'-P-C4' energy: -69.818
flat angles P-C4'-P energy: -45.838
tors. eta vs tors. theta energy: -83.951
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -795.918288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.918288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.392537 (E_RNA)
where:
Base-Base interactions energy: -488.727
where: short stacking energy: -238.781
Base-Backbone interact. energy: -0.849
local terms energy: -306.815950
where:
bonds (distance) C4'-P energy: -65.882
bonds (distance) P-C4' energy: -67.508
flat angles C4'-P-C4' energy: -67.923
flat angles P-C4'-P energy: -38.239
tors. eta vs tors. theta energy: -67.263
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -673.651493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.651493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.093344 (E_RNA)
where:
Base-Base interactions energy: -386.808
where: short stacking energy: -201.524
Base-Backbone interact. energy: -2.388
local terms energy: -284.897979
where:
bonds (distance) C4'-P energy: -66.293
bonds (distance) P-C4' energy: -67.704
flat angles C4'-P-C4' energy: -62.702
flat angles P-C4'-P energy: -48.110
tors. eta vs tors. theta energy: -40.089
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -624.991927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.991927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.346206 (E_RNA)
where:
Base-Base interactions energy: -361.511
where: short stacking energy: -193.478
Base-Backbone interact. energy: -0.713
local terms energy: -263.122373
where:
bonds (distance) C4'-P energy: -70.279
bonds (distance) P-C4' energy: -64.787
flat angles C4'-P-C4' energy: -61.861
flat angles P-C4'-P energy: -36.026
tors. eta vs tors. theta energy: -30.169
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -538.235738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.235738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.768370 (E_RNA)
where:
Base-Base interactions energy: -297.351
where: short stacking energy: -137.983
Base-Backbone interact. energy: -2.211
local terms energy: -239.207000
where:
bonds (distance) C4'-P energy: -58.744
bonds (distance) P-C4' energy: -68.544
flat angles C4'-P-C4' energy: -61.530
flat angles P-C4'-P energy: -30.540
tors. eta vs tors. theta energy: -19.850
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -484.826814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.826814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.894895 (E_RNA)
where:
Base-Base interactions energy: -257.815
where: short stacking energy: -131.997
Base-Backbone interact. energy: 0.852
local terms energy: -227.932361
where:
bonds (distance) C4'-P energy: -66.876
bonds (distance) P-C4' energy: -66.688
flat angles C4'-P-C4' energy: -53.298
flat angles P-C4'-P energy: -27.630
tors. eta vs tors. theta energy: -13.440
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -464.550361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.550361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.919841 (E_RNA)
where:
Base-Base interactions energy: -250.353
where: short stacking energy: -130.888
Base-Backbone interact. energy: -0.646
local terms energy: -213.920602
where:
bonds (distance) C4'-P energy: -45.413
bonds (distance) P-C4' energy: -51.721
flat angles C4'-P-C4' energy: -60.771
flat angles P-C4'-P energy: -43.252
tors. eta vs tors. theta energy: -12.763
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -437.782546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.782546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.114024 (E_RNA)
where:
Base-Base interactions energy: -245.317
where: short stacking energy: -123.974
Base-Backbone interact. energy: 0.596
local terms energy: -193.392997
where:
bonds (distance) C4'-P energy: -56.142
bonds (distance) P-C4' energy: -56.367
flat angles C4'-P-C4' energy: -51.851
flat angles P-C4'-P energy: -32.226
tors. eta vs tors. theta energy: 3.192
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -1032.824803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.824803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.900528 (E_RNA)
where:
Base-Base interactions energy: -671.754
where: short stacking energy: -303.796
Base-Backbone interact. energy: 1.524
local terms energy: -362.671214
where:
bonds (distance) C4'-P energy: -77.035
bonds (distance) P-C4' energy: -81.628
flat angles C4'-P-C4' energy: -71.027
flat angles P-C4'-P energy: -42.753
tors. eta vs tors. theta energy: -90.228
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -969.685538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.685538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.868930 (E_RNA)
where:
Base-Base interactions energy: -650.164
where: short stacking energy: -281.322
Base-Backbone interact. energy: -2.270
local terms energy: -317.434815
where:
bonds (distance) C4'-P energy: -66.076
bonds (distance) P-C4' energy: -54.362
flat angles C4'-P-C4' energy: -74.216
flat angles P-C4'-P energy: -36.832
tors. eta vs tors. theta energy: -85.949
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -882.396394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.396394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.888920 (E_RNA)
where:
Base-Base interactions energy: -569.516
where: short stacking energy: -262.533
Base-Backbone interact. energy: -0.446
local terms energy: -312.927683
where:
bonds (distance) C4'-P energy: -61.815
bonds (distance) P-C4' energy: -68.361
flat angles C4'-P-C4' energy: -63.752
flat angles P-C4'-P energy: -48.115
tors. eta vs tors. theta energy: -70.885
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -796.788522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.788522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.942511 (E_RNA)
where:
Base-Base interactions energy: -504.107
where: short stacking energy: -246.607
Base-Backbone interact. energy: 0.345
local terms energy: -293.180307
where:
bonds (distance) C4'-P energy: -59.948
bonds (distance) P-C4' energy: -62.695
flat angles C4'-P-C4' energy: -73.822
flat angles P-C4'-P energy: -32.714
tors. eta vs tors. theta energy: -64.002
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -702.948759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.948759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.233942 (E_RNA)
where:
Base-Base interactions energy: -437.614
where: short stacking energy: -190.009
Base-Backbone interact. energy: 0.425
local terms energy: -266.044502
where:
bonds (distance) C4'-P energy: -62.172
bonds (distance) P-C4' energy: -64.855
flat angles C4'-P-C4' energy: -61.358
flat angles P-C4'-P energy: -42.142
tors. eta vs tors. theta energy: -35.517
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -575.061865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.061865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.319137 (E_RNA)
where:
Base-Base interactions energy: -321.863
where: short stacking energy: -136.582
Base-Backbone interact. energy: -1.247
local terms energy: -252.209530
where:
bonds (distance) C4'-P energy: -62.193
bonds (distance) P-C4' energy: -60.543
flat angles C4'-P-C4' energy: -71.161
flat angles P-C4'-P energy: -30.865
tors. eta vs tors. theta energy: -27.447
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -574.557334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.557334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.646717 (E_RNA)
where:
Base-Base interactions energy: -335.920
where: short stacking energy: -162.307
Base-Backbone interact. energy: -2.009
local terms energy: -236.718209
where:
bonds (distance) C4'-P energy: -56.072
bonds (distance) P-C4' energy: -53.561
flat angles C4'-P-C4' energy: -56.223
flat angles P-C4'-P energy: -48.681
tors. eta vs tors. theta energy: -22.181
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -486.065124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.065124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.657280 (E_RNA)
where:
Base-Base interactions energy: -259.491
where: short stacking energy: -137.644
Base-Backbone interact. energy: 3.275
local terms energy: -232.441536
where:
bonds (distance) C4'-P energy: -63.127
bonds (distance) P-C4' energy: -68.888
flat angles C4'-P-C4' energy: -51.121
flat angles P-C4'-P energy: -33.582
tors. eta vs tors. theta energy: -15.724
Dist. restrs. and SS energy: 2.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -430.200287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.200287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.215597 (E_RNA)
where:
Base-Base interactions energy: -242.949
where: short stacking energy: -104.953
Base-Backbone interact. energy: 4.245
local terms energy: -191.511469
where:
bonds (distance) C4'-P energy: -64.622
bonds (distance) P-C4' energy: -59.316
flat angles C4'-P-C4' energy: -53.444
flat angles P-C4'-P energy: -14.943
tors. eta vs tors. theta energy: 0.813
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -415.897836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.897836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.510976 (E_RNA)
where:
Base-Base interactions energy: -208.022
where: short stacking energy: -97.172
Base-Backbone interact. energy: -0.454
local terms energy: -208.034938
where:
bonds (distance) C4'-P energy: -53.840
bonds (distance) P-C4' energy: -72.753
flat angles C4'-P-C4' energy: -47.379
flat angles P-C4'-P energy: -38.722
tors. eta vs tors. theta energy: 4.658
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -1025.661045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.661045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.799966 (E_RNA)
where:
Base-Base interactions energy: -680.834
where: short stacking energy: -305.997
Base-Backbone interact. energy: 1.144
local terms energy: -346.110595
where:
bonds (distance) C4'-P energy: -68.260
bonds (distance) P-C4' energy: -67.224
flat angles C4'-P-C4' energy: -71.912
flat angles P-C4'-P energy: -49.744
tors. eta vs tors. theta energy: -88.971
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -968.735473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.735473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.809835 (E_RNA)
where:
Base-Base interactions energy: -627.670
where: short stacking energy: -302.735
Base-Backbone interact. energy: -1.425
local terms energy: -339.714264
where:
bonds (distance) C4'-P energy: -60.649
bonds (distance) P-C4' energy: -73.460
flat angles C4'-P-C4' energy: -77.987
flat angles P-C4'-P energy: -40.320
tors. eta vs tors. theta energy: -87.298
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -892.618694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.618694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.784071 (E_RNA)
where:
Base-Base interactions energy: -561.234
where: short stacking energy: -253.923
Base-Backbone interact. energy: 0.302
local terms energy: -331.852202
where:
bonds (distance) C4'-P energy: -62.696
bonds (distance) P-C4' energy: -65.362
flat angles C4'-P-C4' energy: -75.940
flat angles P-C4'-P energy: -54.156
tors. eta vs tors. theta energy: -73.698
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -807.735183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.735183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.772675 (E_RNA)
where:
Base-Base interactions energy: -513.437
where: short stacking energy: -253.619
Base-Backbone interact. energy: -1.747
local terms energy: -292.588526
where:
bonds (distance) C4'-P energy: -56.820
bonds (distance) P-C4' energy: -65.287
flat angles C4'-P-C4' energy: -58.583
flat angles P-C4'-P energy: -45.490
tors. eta vs tors. theta energy: -66.409
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -732.871504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.871504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.916598 (E_RNA)
where:
Base-Base interactions energy: -458.704
where: short stacking energy: -222.745
Base-Backbone interact. energy: -2.151
local terms energy: -272.061106
where:
bonds (distance) C4'-P energy: -56.223
bonds (distance) P-C4' energy: -54.178
flat angles C4'-P-C4' energy: -60.302
flat angles P-C4'-P energy: -42.957
tors. eta vs tors. theta energy: -58.401
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -606.564657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.564657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.971252 (E_RNA)
where:
Base-Base interactions energy: -363.977
where: short stacking energy: -171.410
Base-Backbone interact. energy: -1.070
local terms energy: -241.924383
where:
bonds (distance) C4'-P energy: -58.727
bonds (distance) P-C4' energy: -64.676
flat angles C4'-P-C4' energy: -48.926
flat angles P-C4'-P energy: -35.942
tors. eta vs tors. theta energy: -33.653
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -572.286333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.286333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.459972 (E_RNA)
where:
Base-Base interactions energy: -327.889
where: short stacking energy: -147.595
Base-Backbone interact. energy: -2.940
local terms energy: -241.631464
where:
bonds (distance) C4'-P energy: -54.279
bonds (distance) P-C4' energy: -61.727
flat angles C4'-P-C4' energy: -56.424
flat angles P-C4'-P energy: -40.553
tors. eta vs tors. theta energy: -28.649
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -486.468289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.468289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.718671 (E_RNA)
where:
Base-Base interactions energy: -255.175
where: short stacking energy: -141.106
Base-Backbone interact. energy: -0.471
local terms energy: -231.072518
where:
bonds (distance) C4'-P energy: -53.414
bonds (distance) P-C4' energy: -71.957
flat angles C4'-P-C4' energy: -52.889
flat angles P-C4'-P energy: -27.582
tors. eta vs tors. theta energy: -25.231
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -443.217061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.217061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.326302 (E_RNA)
where:
Base-Base interactions energy: -245.125
where: short stacking energy: -120.477
Base-Backbone interact. energy: -0.550
local terms energy: -197.650928
where:
bonds (distance) C4'-P energy: -50.443
bonds (distance) P-C4' energy: -68.094
flat angles C4'-P-C4' energy: -51.025
flat angles P-C4'-P energy: -23.858
tors. eta vs tors. theta energy: -4.232
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -438.019794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.019794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.500669 (E_RNA)
where:
Base-Base interactions energy: -223.154
where: short stacking energy: -100.683
Base-Backbone interact. energy: -0.940
local terms energy: -214.407207
where:
bonds (distance) C4'-P energy: -63.873
bonds (distance) P-C4' energy: -61.126
flat angles C4'-P-C4' energy: -47.596
flat angles P-C4'-P energy: -42.114
tors. eta vs tors. theta energy: 0.301
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -1020.984367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.984367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.324231 (E_RNA)
where:
Base-Base interactions energy: -676.150
where: short stacking energy: -307.434
Base-Backbone interact. energy: 0.126
local terms energy: -345.300824
where:
bonds (distance) C4'-P energy: -54.155
bonds (distance) P-C4' energy: -70.786
flat angles C4'-P-C4' energy: -80.654
flat angles P-C4'-P energy: -46.706
tors. eta vs tors. theta energy: -92.999
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -989.830242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.830242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.414088 (E_RNA)
where:
Base-Base interactions energy: -652.659
where: short stacking energy: -307.832
Base-Backbone interact. energy: -1.148
local terms energy: -336.607651
where:
bonds (distance) C4'-P energy: -63.508
bonds (distance) P-C4' energy: -72.748
flat angles C4'-P-C4' energy: -78.318
flat angles P-C4'-P energy: -42.091
tors. eta vs tors. theta energy: -79.943
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -891.372560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.372560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.867123 (E_RNA)
where:
Base-Base interactions energy: -569.626
where: short stacking energy: -263.001
Base-Backbone interact. energy: -0.305
local terms energy: -321.936567
where:
bonds (distance) C4'-P energy: -63.757
bonds (distance) P-C4' energy: -72.278
flat angles C4'-P-C4' energy: -79.799
flat angles P-C4'-P energy: -39.167
tors. eta vs tors. theta energy: -66.936
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -832.747048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.747048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.825314 (E_RNA)
where:
Base-Base interactions energy: -534.282
where: short stacking energy: -254.984
Base-Backbone interact. energy: -0.941
local terms energy: -297.602574
where:
bonds (distance) C4'-P energy: -58.433
bonds (distance) P-C4' energy: -63.397
flat angles C4'-P-C4' energy: -68.367
flat angles P-C4'-P energy: -39.842
tors. eta vs tors. theta energy: -67.563
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -715.682629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.682629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.724410 (E_RNA)
where:
Base-Base interactions energy: -430.122
where: short stacking energy: -236.455
Base-Backbone interact. energy: -0.176
local terms energy: -285.425593
where:
bonds (distance) C4'-P energy: -56.763
bonds (distance) P-C4' energy: -57.354
flat angles C4'-P-C4' energy: -72.982
flat angles P-C4'-P energy: -43.781
tors. eta vs tors. theta energy: -54.546
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -636.452228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.452228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.729179 (E_RNA)
where:
Base-Base interactions energy: -368.530
where: short stacking energy: -173.558
Base-Backbone interact. energy: -0.106
local terms energy: -268.093471
where:
bonds (distance) C4'-P energy: -68.023
bonds (distance) P-C4' energy: -73.842
flat angles C4'-P-C4' energy: -52.050
flat angles P-C4'-P energy: -40.327
tors. eta vs tors. theta energy: -33.852
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -525.445320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.445320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.973667 (E_RNA)
where:
Base-Base interactions energy: -300.750
where: short stacking energy: -149.912
Base-Backbone interact. energy: 3.342
local terms energy: -229.565253
where:
bonds (distance) C4'-P energy: -59.206
bonds (distance) P-C4' energy: -60.874
flat angles C4'-P-C4' energy: -55.519
flat angles P-C4'-P energy: -32.957
tors. eta vs tors. theta energy: -21.009
Dist. restrs. and SS energy: 1.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -518.270939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.270939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.582262 (E_RNA)
where:
Base-Base interactions energy: -298.251
where: short stacking energy: -137.080
Base-Backbone interact. energy: 0.321
local terms energy: -220.652426
where:
bonds (distance) C4'-P energy: -61.647
bonds (distance) P-C4' energy: -61.461
flat angles C4'-P-C4' energy: -52.901
flat angles P-C4'-P energy: -34.834
tors. eta vs tors. theta energy: -9.810
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -500.652416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.652416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.177787 (E_RNA)
where:
Base-Base interactions energy: -288.060
where: short stacking energy: -143.221
Base-Backbone interact. energy: -0.215
local terms energy: -212.902486
where:
bonds (distance) C4'-P energy: -36.930
bonds (distance) P-C4' energy: -62.552
flat angles C4'-P-C4' energy: -51.085
flat angles P-C4'-P energy: -37.800
tors. eta vs tors. theta energy: -24.536
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -429.888109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.888109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.202225 (E_RNA)
where:
Base-Base interactions energy: -201.941
where: short stacking energy: -98.382
Base-Backbone interact. energy: 2.583
local terms energy: -231.843504
where:
bonds (distance) C4'-P energy: -61.877
bonds (distance) P-C4' energy: -66.361
flat angles C4'-P-C4' energy: -56.810
flat angles P-C4'-P energy: -34.625
tors. eta vs tors. theta energy: -12.170
Dist. restrs. and SS energy: 1.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -1011.074932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.074932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.328197 (E_RNA)
where:
Base-Base interactions energy: -671.804
where: short stacking energy: -310.831
Base-Backbone interact. energy: -2.048
local terms energy: -337.476931
where:
bonds (distance) C4'-P energy: -58.482
bonds (distance) P-C4' energy: -64.300
flat angles C4'-P-C4' energy: -75.227
flat angles P-C4'-P energy: -53.583
tors. eta vs tors. theta energy: -85.884
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -963.695395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.695395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.747653 (E_RNA)
where:
Base-Base interactions energy: -621.126
where: short stacking energy: -269.311
Base-Backbone interact. energy: -1.262
local terms energy: -341.359661
where:
bonds (distance) C4'-P energy: -71.175
bonds (distance) P-C4' energy: -78.230
flat angles C4'-P-C4' energy: -77.816
flat angles P-C4'-P energy: -39.584
tors. eta vs tors. theta energy: -74.555
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -864.623501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.623501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.696109 (E_RNA)
where:
Base-Base interactions energy: -552.679
where: short stacking energy: -243.420
Base-Backbone interact. energy: -2.534
local terms energy: -309.482761
where:
bonds (distance) C4'-P energy: -65.863
bonds (distance) P-C4' energy: -65.430
flat angles C4'-P-C4' energy: -70.711
flat angles P-C4'-P energy: -44.451
tors. eta vs tors. theta energy: -63.027
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -705.066744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.066744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.702722 (E_RNA)
where:
Base-Base interactions energy: -449.028
where: short stacking energy: -186.229
Base-Backbone interact. energy: 1.170
local terms energy: -257.844699
where:
bonds (distance) C4'-P energy: -60.596
bonds (distance) P-C4' energy: -56.024
flat angles C4'-P-C4' energy: -61.307
flat angles P-C4'-P energy: -37.709
tors. eta vs tors. theta energy: -42.208
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -706.091086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.091086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.443600 (E_RNA)
where:
Base-Base interactions energy: -431.802
where: short stacking energy: -199.653
Base-Backbone interact. energy: -0.400
local terms energy: -274.242075
where:
bonds (distance) C4'-P energy: -63.039
bonds (distance) P-C4' energy: -62.028
flat angles C4'-P-C4' energy: -71.916
flat angles P-C4'-P energy: -33.930
tors. eta vs tors. theta energy: -43.328
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -642.966244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.966244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.082038 (E_RNA)
where:
Base-Base interactions energy: -374.827
where: short stacking energy: -201.940
Base-Backbone interact. energy: -1.646
local terms energy: -267.608685
where:
bonds (distance) C4'-P energy: -57.945
bonds (distance) P-C4' energy: -54.022
flat angles C4'-P-C4' energy: -64.909
flat angles P-C4'-P energy: -44.111
tors. eta vs tors. theta energy: -46.620
Dist. restrs. and SS energy: 1.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -528.310089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.310089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.465871 (E_RNA)
where:
Base-Base interactions energy: -301.147
where: short stacking energy: -143.940
Base-Backbone interact. energy: -2.173
local terms energy: -225.146541
where:
bonds (distance) C4'-P energy: -49.540
bonds (distance) P-C4' energy: -48.885
flat angles C4'-P-C4' energy: -58.344
flat angles P-C4'-P energy: -40.537
tors. eta vs tors. theta energy: -27.841
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -523.922652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.922652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.081740 (E_RNA)
where:
Base-Base interactions energy: -282.916
where: short stacking energy: -139.859
Base-Backbone interact. energy: -0.794
local terms energy: -240.371742
where:
bonds (distance) C4'-P energy: -61.852
bonds (distance) P-C4' energy: -54.163
flat angles C4'-P-C4' energy: -54.501
flat angles P-C4'-P energy: -40.460
tors. eta vs tors. theta energy: -29.395
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -484.204693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.204693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.783603 (E_RNA)
where:
Base-Base interactions energy: -285.873
where: short stacking energy: -156.832
Base-Backbone interact. energy: 1.134
local terms energy: -200.044770
where:
bonds (distance) C4'-P energy: -44.993
bonds (distance) P-C4' energy: -57.280
flat angles C4'-P-C4' energy: -49.292
flat angles P-C4'-P energy: -24.353
tors. eta vs tors. theta energy: -24.126
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -396.256221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.256221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.383018 (E_RNA)
where:
Base-Base interactions energy: -211.452
where: short stacking energy: -103.928
Base-Backbone interact. energy: 0.149
local terms energy: -185.079709
where:
bonds (distance) C4'-P energy: -50.510
bonds (distance) P-C4' energy: -52.213
flat angles C4'-P-C4' energy: -45.734
flat angles P-C4'-P energy: -34.313
tors. eta vs tors. theta energy: -2.310
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -1044.760315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.760315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.874028 (E_RNA)
where:
Base-Base interactions energy: -687.308
where: short stacking energy: -309.056
Base-Backbone interact. energy: 1.584
local terms energy: -359.149915
where:
bonds (distance) C4'-P energy: -77.314
bonds (distance) P-C4' energy: -62.327
flat angles C4'-P-C4' energy: -70.305
flat angles P-C4'-P energy: -48.017
tors. eta vs tors. theta energy: -101.187
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -983.814920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.814920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.158913 (E_RNA)
where:
Base-Base interactions energy: -630.298
where: short stacking energy: -269.958
Base-Backbone interact. energy: -1.689
local terms energy: -352.172139
where:
bonds (distance) C4'-P energy: -58.988
bonds (distance) P-C4' energy: -79.093
flat angles C4'-P-C4' energy: -87.613
flat angles P-C4'-P energy: -48.662
tors. eta vs tors. theta energy: -77.815
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -896.961441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.961441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.078412 (E_RNA)
where:
Base-Base interactions energy: -566.467
where: short stacking energy: -265.943
Base-Backbone interact. energy: 1.334
local terms energy: -331.944957
where:
bonds (distance) C4'-P energy: -68.394
bonds (distance) P-C4' energy: -66.286
flat angles C4'-P-C4' energy: -68.881
flat angles P-C4'-P energy: -48.072
tors. eta vs tors. theta energy: -80.312
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 66
Temperature: 1.050000
Total energy: -762.679675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.679675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.811216 (E_RNA)
where:
Base-Base interactions energy: -497.166
where: short stacking energy: -223.926
Base-Backbone interact. energy: 0.038
local terms energy: -265.682589
where:
bonds (distance) C4'-P energy: -55.667
bonds (distance) P-C4' energy: -45.780
flat angles C4'-P-C4' energy: -57.680
flat angles P-C4'-P energy: -48.687
tors. eta vs tors. theta energy: -57.867
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -696.224026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.224026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.287934 (E_RNA)
where:
Base-Base interactions energy: -430.574
where: short stacking energy: -205.866
Base-Backbone interact. energy: -1.144
local terms energy: -264.569481
where:
bonds (distance) C4'-P energy: -54.717
bonds (distance) P-C4' energy: -63.202
flat angles C4'-P-C4' energy: -66.553
flat angles P-C4'-P energy: -30.803
tors. eta vs tors. theta energy: -49.296
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -611.175034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.175034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.813653 (E_RNA)
where:
Base-Base interactions energy: -375.252
where: short stacking energy: -197.329
Base-Backbone interact. energy: 2.743
local terms energy: -239.304540
where:
bonds (distance) C4'-P energy: -50.188
bonds (distance) P-C4' energy: -59.572
flat angles C4'-P-C4' energy: -48.787
flat angles P-C4'-P energy: -42.704
tors. eta vs tors. theta energy: -38.053
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -541.523704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.523704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.523704 (E_RNA)
where:
Base-Base interactions energy: -305.866
where: short stacking energy: -156.665
Base-Backbone interact. energy: -2.402
local terms energy: -233.256415
where:
bonds (distance) C4'-P energy: -60.931
bonds (distance) P-C4' energy: -62.112
flat angles C4'-P-C4' energy: -65.294
flat angles P-C4'-P energy: -26.071
tors. eta vs tors. theta energy: -18.849
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -506.790137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.790137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.229441 (E_RNA)
where:
Base-Base interactions energy: -290.404
where: short stacking energy: -151.950
Base-Backbone interact. energy: 2.875
local terms energy: -219.699736
where:
bonds (distance) C4'-P energy: -61.261
bonds (distance) P-C4' energy: -64.835
flat angles C4'-P-C4' energy: -48.613
flat angles P-C4'-P energy: -30.703
tors. eta vs tors. theta energy: -14.288
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -479.951661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.951661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.006633 (E_RNA)
where:
Base-Base interactions energy: -253.082
where: short stacking energy: -109.091
Base-Backbone interact. energy: -0.669
local terms energy: -226.254996
where:
bonds (distance) C4'-P energy: -54.782
bonds (distance) P-C4' energy: -59.378
flat angles C4'-P-C4' energy: -60.132
flat angles P-C4'-P energy: -38.775
tors. eta vs tors. theta energy: -13.188
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -431.835602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.835602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.761152 (E_RNA)
where:
Base-Base interactions energy: -226.787
where: short stacking energy: -128.456
Base-Backbone interact. energy: 2.208
local terms energy: -208.182468
where:
bonds (distance) C4'-P energy: -66.788
bonds (distance) P-C4' energy: -49.122
flat angles C4'-P-C4' energy: -48.603
flat angles P-C4'-P energy: -24.647
tors. eta vs tors. theta energy: -19.023
Dist. restrs. and SS energy: 0.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -1039.809091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.809091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.451542 (E_RNA)
where:
Base-Base interactions energy: -690.948
where: short stacking energy: -324.723
Base-Backbone interact. energy: -0.268
local terms energy: -349.235160
where:
bonds (distance) C4'-P energy: -71.941
bonds (distance) P-C4' energy: -54.011
flat angles C4'-P-C4' energy: -72.378
flat angles P-C4'-P energy: -50.298
tors. eta vs tors. theta energy: -100.608
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -921.256928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.256928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.583789 (E_RNA)
where:
Base-Base interactions energy: -593.164
where: short stacking energy: -251.446
Base-Backbone interact. energy: -2.758
local terms energy: -325.662341
where:
bonds (distance) C4'-P energy: -65.377
bonds (distance) P-C4' energy: -55.894
flat angles C4'-P-C4' energy: -78.015
flat angles P-C4'-P energy: -54.311
tors. eta vs tors. theta energy: -72.067
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -905.635257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.635257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.709838 (E_RNA)
where:
Base-Base interactions energy: -590.608
where: short stacking energy: -256.613
Base-Backbone interact. energy: -1.495
local terms energy: -313.607232
where:
bonds (distance) C4'-P energy: -65.822
bonds (distance) P-C4' energy: -70.661
flat angles C4'-P-C4' energy: -60.273
flat angles P-C4'-P energy: -37.182
tors. eta vs tors. theta energy: -79.669
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -730.226107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.226107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.544152 (E_RNA)
where:
Base-Base interactions energy: -443.476
where: short stacking energy: -216.263
Base-Backbone interact. energy: -3.786
local terms energy: -283.281535
where:
bonds (distance) C4'-P energy: -58.876
bonds (distance) P-C4' energy: -74.700
flat angles C4'-P-C4' energy: -59.210
flat angles P-C4'-P energy: -38.300
tors. eta vs tors. theta energy: -52.196
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -700.694353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.694353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.397501 (E_RNA)
where:
Base-Base interactions energy: -418.238
where: short stacking energy: -190.781
Base-Backbone interact. energy: -1.755
local terms energy: -281.404091
where:
bonds (distance) C4'-P energy: -66.227
bonds (distance) P-C4' energy: -72.118
flat angles C4'-P-C4' energy: -57.948
flat angles P-C4'-P energy: -38.992
tors. eta vs tors. theta energy: -46.119
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -591.305701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.305701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.826138 (E_RNA)
where:
Base-Base interactions energy: -329.453
where: short stacking energy: -170.237
Base-Backbone interact. energy: 1.290
local terms energy: -263.662492
where:
bonds (distance) C4'-P energy: -60.881
bonds (distance) P-C4' energy: -78.370
flat angles C4'-P-C4' energy: -57.039
flat angles P-C4'-P energy: -31.263
tors. eta vs tors. theta energy: -36.110
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -546.325797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.325797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.149463 (E_RNA)
where:
Base-Base interactions energy: -303.389
where: short stacking energy: -147.514
Base-Backbone interact. energy: 0.257
local terms energy: -244.016745
where:
bonds (distance) C4'-P energy: -59.021
bonds (distance) P-C4' energy: -57.793
flat angles C4'-P-C4' energy: -50.768
flat angles P-C4'-P energy: -47.707
tors. eta vs tors. theta energy: -28.728
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -483.751802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.751802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.561337 (E_RNA)
where:
Base-Base interactions energy: -267.588
where: short stacking energy: -111.970
Base-Backbone interact. energy: 2.266
local terms energy: -219.239389
where:
bonds (distance) C4'-P energy: -56.786
bonds (distance) P-C4' energy: -60.995
flat angles C4'-P-C4' energy: -59.776
flat angles P-C4'-P energy: -26.715
tors. eta vs tors. theta energy: -14.968
Dist. restrs. and SS energy: 0.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -471.189104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.189104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.274476 (E_RNA)
where:
Base-Base interactions energy: -256.522
where: short stacking energy: -130.220
Base-Backbone interact. energy: -0.130
local terms energy: -214.623040
where:
bonds (distance) C4'-P energy: -52.618
bonds (distance) P-C4' energy: -54.488
flat angles C4'-P-C4' energy: -55.966
flat angles P-C4'-P energy: -39.060
tors. eta vs tors. theta energy: -12.491
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -426.169504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.169504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.641487 (E_RNA)
where:
Base-Base interactions energy: -206.014
where: short stacking energy: -94.452
Base-Backbone interact. energy: -2.179
local terms energy: -218.448458
where:
bonds (distance) C4'-P energy: -42.504
bonds (distance) P-C4' energy: -67.554
flat angles C4'-P-C4' energy: -60.776
flat angles P-C4'-P energy: -44.109
tors. eta vs tors. theta energy: -3.506
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -1032.613215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.613215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.789591 (E_RNA)
where:
Base-Base interactions energy: -684.568
where: short stacking energy: -315.062
Base-Backbone interact. energy: 1.943
local terms energy: -350.164360
where:
bonds (distance) C4'-P energy: -71.002
bonds (distance) P-C4' energy: -68.423
flat angles C4'-P-C4' energy: -72.461
flat angles P-C4'-P energy: -47.331
tors. eta vs tors. theta energy: -90.947
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -959.313773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.313773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.550227 (E_RNA)
where:
Base-Base interactions energy: -640.438
where: short stacking energy: -281.936
Base-Backbone interact. energy: -2.243
local terms energy: -316.869438
where:
bonds (distance) C4'-P energy: -66.498
bonds (distance) P-C4' energy: -58.824
flat angles C4'-P-C4' energy: -68.654
flat angles P-C4'-P energy: -45.044
tors. eta vs tors. theta energy: -77.849
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -867.540544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.540544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.846970 (E_RNA)
where:
Base-Base interactions energy: -552.799
where: short stacking energy: -249.238
Base-Backbone interact. energy: -0.625
local terms energy: -314.422699
where:
bonds (distance) C4'-P energy: -68.432
bonds (distance) P-C4' energy: -76.071
flat angles C4'-P-C4' energy: -57.379
flat angles P-C4'-P energy: -45.121
tors. eta vs tors. theta energy: -67.419
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -740.227078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.227078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.276072 (E_RNA)
where:
Base-Base interactions energy: -448.770
where: short stacking energy: -235.534
Base-Backbone interact. energy: -0.854
local terms energy: -290.651968
where:
bonds (distance) C4'-P energy: -64.035
bonds (distance) P-C4' energy: -70.507
flat angles C4'-P-C4' energy: -56.534
flat angles P-C4'-P energy: -36.138
tors. eta vs tors. theta energy: -63.438
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -737.609828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.609828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.969575 (E_RNA)
where:
Base-Base interactions energy: -436.282
where: short stacking energy: -208.833
Base-Backbone interact. energy: -1.291
local terms energy: -300.396063
where:
bonds (distance) C4'-P energy: -58.703
bonds (distance) P-C4' energy: -67.266
flat angles C4'-P-C4' energy: -73.794
flat angles P-C4'-P energy: -42.685
tors. eta vs tors. theta energy: -57.949
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -627.463388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.463388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.365130 (E_RNA)
where:
Base-Base interactions energy: -378.811
where: short stacking energy: -197.802
Base-Backbone interact. energy: -2.293
local terms energy: -247.261447
where:
bonds (distance) C4'-P energy: -57.061
bonds (distance) P-C4' energy: -61.390
flat angles C4'-P-C4' energy: -52.730
flat angles P-C4'-P energy: -37.806
tors. eta vs tors. theta energy: -38.274
Dist. restrs. and SS energy: 0.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -548.310740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.310740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.868345 (E_RNA)
where:
Base-Base interactions energy: -306.556
where: short stacking energy: -138.451
Base-Backbone interact. energy: -0.852
local terms energy: -241.460827
where:
bonds (distance) C4'-P energy: -56.799
bonds (distance) P-C4' energy: -59.081
flat angles C4'-P-C4' energy: -57.541
flat angles P-C4'-P energy: -36.166
tors. eta vs tors. theta energy: -31.874
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -503.680816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.680816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.845750 (E_RNA)
where:
Base-Base interactions energy: -292.424
where: short stacking energy: -125.217
Base-Backbone interact. energy: -2.005
local terms energy: -209.416331
where:
bonds (distance) C4'-P energy: -59.802
bonds (distance) P-C4' energy: -53.629
flat angles C4'-P-C4' energy: -46.615
flat angles P-C4'-P energy: -39.075
tors. eta vs tors. theta energy: -10.295
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -450.782742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.782742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.801602 (E_RNA)
where:
Base-Base interactions energy: -237.711
where: short stacking energy: -97.016
Base-Backbone interact. energy: -0.962
local terms energy: -212.128646
where:
bonds (distance) C4'-P energy: -57.541
bonds (distance) P-C4' energy: -75.000
flat angles C4'-P-C4' energy: -54.834
flat angles P-C4'-P energy: -31.119
tors. eta vs tors. theta energy: 6.366
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -428.773059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.773059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.089904 (E_RNA)
where:
Base-Base interactions energy: -228.495
where: short stacking energy: -112.185
Base-Backbone interact. energy: 1.874
local terms energy: -202.469414
where:
bonds (distance) C4'-P energy: -62.834
bonds (distance) P-C4' energy: -64.885
flat angles C4'-P-C4' energy: -42.734
flat angles P-C4'-P energy: -25.185
tors. eta vs tors. theta energy: -6.831
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -1041.308836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.308836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.545551 (E_RNA)
where:
Base-Base interactions energy: -699.267
where: short stacking energy: -316.598
Base-Backbone interact. energy: 3.181
local terms energy: -345.458887
where:
bonds (distance) C4'-P energy: -70.159
bonds (distance) P-C4' energy: -59.631
flat angles C4'-P-C4' energy: -67.346
flat angles P-C4'-P energy: -51.725
tors. eta vs tors. theta energy: -96.598
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -953.810738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.810738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.975598 (E_RNA)
where:
Base-Base interactions energy: -621.004
where: short stacking energy: -286.297
Base-Backbone interact. energy: -2.771
local terms energy: -330.200182
where:
bonds (distance) C4'-P energy: -66.738
bonds (distance) P-C4' energy: -70.918
flat angles C4'-P-C4' energy: -72.609
flat angles P-C4'-P energy: -40.092
tors. eta vs tors. theta energy: -79.844
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -890.644801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.644801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.891498 (E_RNA)
where:
Base-Base interactions energy: -577.900
where: short stacking energy: -242.882
Base-Backbone interact. energy: -1.112
local terms energy: -311.879668
where:
bonds (distance) C4'-P energy: -61.605
bonds (distance) P-C4' energy: -62.230
flat angles C4'-P-C4' energy: -75.397
flat angles P-C4'-P energy: -45.682
tors. eta vs tors. theta energy: -66.965
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -696.233832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.233832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.433166 (E_RNA)
where:
Base-Base interactions energy: -401.503
where: short stacking energy: -220.158
Base-Backbone interact. energy: -1.980
local terms energy: -292.950693
where:
bonds (distance) C4'-P energy: -71.798
bonds (distance) P-C4' energy: -54.500
flat angles C4'-P-C4' energy: -68.939
flat angles P-C4'-P energy: -40.421
tors. eta vs tors. theta energy: -57.294
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -717.379825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.379825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.607726 (E_RNA)
where:
Base-Base interactions energy: -431.647
where: short stacking energy: -202.316
Base-Backbone interact. energy: -0.888
local terms energy: -285.072930
where:
bonds (distance) C4'-P energy: -69.366
bonds (distance) P-C4' energy: -67.409
flat angles C4'-P-C4' energy: -59.989
flat angles P-C4'-P energy: -46.700
tors. eta vs tors. theta energy: -41.608
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -606.041098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.041098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.186980 (E_RNA)
where:
Base-Base interactions energy: -324.993
where: short stacking energy: -162.750
Base-Backbone interact. energy: 0.606
local terms energy: -281.800364
where:
bonds (distance) C4'-P energy: -63.263
bonds (distance) P-C4' energy: -68.813
flat angles C4'-P-C4' energy: -59.283
flat angles P-C4'-P energy: -49.586
tors. eta vs tors. theta energy: -40.855
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -545.166173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.166173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.330741 (E_RNA)
where:
Base-Base interactions energy: -323.389
where: short stacking energy: -144.329
Base-Backbone interact. energy: 2.013
local terms energy: -223.954396
where:
bonds (distance) C4'-P energy: -58.061
bonds (distance) P-C4' energy: -62.578
flat angles C4'-P-C4' energy: -49.398
flat angles P-C4'-P energy: -39.021
tors. eta vs tors. theta energy: -14.897
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -521.390948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.390948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.085083 (E_RNA)
where:
Base-Base interactions energy: -289.476
where: short stacking energy: -149.919
Base-Backbone interact. energy: -0.944
local terms energy: -231.664887
where:
bonds (distance) C4'-P energy: -51.505
bonds (distance) P-C4' energy: -57.486
flat angles C4'-P-C4' energy: -60.122
flat angles P-C4'-P energy: -36.484
tors. eta vs tors. theta energy: -26.068
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -458.443778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.443778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.854848 (E_RNA)
where:
Base-Base interactions energy: -255.771
where: short stacking energy: -116.282
Base-Backbone interact. energy: 6.034
local terms energy: -209.117594
where:
bonds (distance) C4'-P energy: -56.800
bonds (distance) P-C4' energy: -59.233
flat angles C4'-P-C4' energy: -46.977
flat angles P-C4'-P energy: -37.907
tors. eta vs tors. theta energy: -8.200
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -399.528905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.528905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.572333 (E_RNA)
where:
Base-Base interactions energy: -203.556
where: short stacking energy: -94.096
Base-Backbone interact. energy: 0.889
local terms energy: -200.905616
where:
bonds (distance) C4'-P energy: -49.568
bonds (distance) P-C4' energy: -56.492
flat angles C4'-P-C4' energy: -54.174
flat angles P-C4'-P energy: -29.591
tors. eta vs tors. theta energy: -11.080
Dist. restrs. and SS energy: 4.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -1034.177061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.177061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.645428 (E_RNA)
where:
Base-Base interactions energy: -676.583
where: short stacking energy: -290.663
Base-Backbone interact. energy: -1.474
local terms energy: -356.587949
where:
bonds (distance) C4'-P energy: -69.522
bonds (distance) P-C4' energy: -64.297
flat angles C4'-P-C4' energy: -76.835
flat angles P-C4'-P energy: -54.059
tors. eta vs tors. theta energy: -91.876
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -962.719917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.719917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.811374 (E_RNA)
where:
Base-Base interactions energy: -629.922
where: short stacking energy: -289.384
Base-Backbone interact. energy: -1.374
local terms energy: -331.515477
where:
bonds (distance) C4'-P energy: -61.981
bonds (distance) P-C4' energy: -61.850
flat angles C4'-P-C4' energy: -82.721
flat angles P-C4'-P energy: -47.371
tors. eta vs tors. theta energy: -77.592
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -882.582192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.582192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.954766 (E_RNA)
where:
Base-Base interactions energy: -579.056
where: short stacking energy: -240.178
Base-Backbone interact. energy: -2.028
local terms energy: -301.870337
where:
bonds (distance) C4'-P energy: -66.049
bonds (distance) P-C4' energy: -70.529
flat angles C4'-P-C4' energy: -54.282
flat angles P-C4'-P energy: -37.840
tors. eta vs tors. theta energy: -73.171
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -698.095354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.095354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.249808 (E_RNA)
where:
Base-Base interactions energy: -418.518
where: short stacking energy: -209.587
Base-Backbone interact. energy: -0.678
local terms energy: -279.053746
where:
bonds (distance) C4'-P energy: -52.528
bonds (distance) P-C4' energy: -55.117
flat angles C4'-P-C4' energy: -68.518
flat angles P-C4'-P energy: -50.633
tors. eta vs tors. theta energy: -52.259
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -784.344835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.344835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.757709 (E_RNA)
where:
Base-Base interactions energy: -479.204
where: short stacking energy: -232.843
Base-Backbone interact. energy: -1.237
local terms energy: -304.317255
where:
bonds (distance) C4'-P energy: -62.934
bonds (distance) P-C4' energy: -66.320
flat angles C4'-P-C4' energy: -65.643
flat angles P-C4'-P energy: -45.269
tors. eta vs tors. theta energy: -64.152
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -621.327243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.327243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.731528 (E_RNA)
where:
Base-Base interactions energy: -350.718
where: short stacking energy: -181.786
Base-Backbone interact. energy: -0.858
local terms energy: -270.155529
where:
bonds (distance) C4'-P energy: -64.864
bonds (distance) P-C4' energy: -64.121
flat angles C4'-P-C4' energy: -59.107
flat angles P-C4'-P energy: -47.047
tors. eta vs tors. theta energy: -35.016
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -520.364064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.364064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.845471 (E_RNA)
where:
Base-Base interactions energy: -294.418
where: short stacking energy: -150.175
Base-Backbone interact. energy: -1.019
local terms energy: -225.408091
where:
bonds (distance) C4'-P energy: -51.748
bonds (distance) P-C4' energy: -59.074
flat angles C4'-P-C4' energy: -66.101
flat angles P-C4'-P energy: -24.948
tors. eta vs tors. theta energy: -23.537
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -459.440658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.440658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.932809 (E_RNA)
where:
Base-Base interactions energy: -248.359
where: short stacking energy: -116.923
Base-Backbone interact. energy: 1.599
local terms energy: -213.172612
where:
bonds (distance) C4'-P energy: -53.220
bonds (distance) P-C4' energy: -72.853
flat angles C4'-P-C4' energy: -51.875
flat angles P-C4'-P energy: -32.638
tors. eta vs tors. theta energy: -2.587
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -447.238835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.238835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.739231 (E_RNA)
where:
Base-Base interactions energy: -246.493
where: short stacking energy: -119.793
Base-Backbone interact. energy: 0.305
local terms energy: -201.551165
where:
bonds (distance) C4'-P energy: -53.123
bonds (distance) P-C4' energy: -55.189
flat angles C4'-P-C4' energy: -53.325
flat angles P-C4'-P energy: -36.118
tors. eta vs tors. theta energy: -3.796
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -428.294343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.294343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.477453 (E_RNA)
where:
Base-Base interactions energy: -255.194
where: short stacking energy: -102.940
Base-Backbone interact. energy: -1.005
local terms energy: -172.278919
where:
bonds (distance) C4'-P energy: -42.521
bonds (distance) P-C4' energy: -51.823
flat angles C4'-P-C4' energy: -47.295
flat angles P-C4'-P energy: -32.704
tors. eta vs tors. theta energy: 2.064
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -1022.352793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.352793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.569298 (E_RNA)
where:
Base-Base interactions energy: -689.717
where: short stacking energy: -307.393
Base-Backbone interact. energy: -0.753
local terms energy: -332.098945
where:
bonds (distance) C4'-P energy: -62.221
bonds (distance) P-C4' energy: -56.927
flat angles C4'-P-C4' energy: -78.342
flat angles P-C4'-P energy: -41.991
tors. eta vs tors. theta energy: -92.618
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -936.464492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.464492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.651028 (E_RNA)
where:
Base-Base interactions energy: -616.662
where: short stacking energy: -280.485
Base-Backbone interact. energy: -1.277
local terms energy: -318.712414
where:
bonds (distance) C4'-P energy: -58.420
bonds (distance) P-C4' energy: -61.346
flat angles C4'-P-C4' energy: -78.146
flat angles P-C4'-P energy: -49.171
tors. eta vs tors. theta energy: -71.628
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -882.257165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.257165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.291464 (E_RNA)
where:
Base-Base interactions energy: -573.806
where: short stacking energy: -254.757
Base-Backbone interact. energy: -1.565
local terms energy: -306.920437
where:
bonds (distance) C4'-P energy: -62.067
bonds (distance) P-C4' energy: -60.436
flat angles C4'-P-C4' energy: -70.602
flat angles P-C4'-P energy: -55.111
tors. eta vs tors. theta energy: -58.704
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -781.314219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.314219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.608196 (E_RNA)
where:
Base-Base interactions energy: -506.636
where: short stacking energy: -219.718
Base-Backbone interact. energy: 0.258
local terms energy: -275.230219
where:
bonds (distance) C4'-P energy: -60.112
bonds (distance) P-C4' energy: -60.836
flat angles C4'-P-C4' energy: -55.588
flat angles P-C4'-P energy: -46.135
tors. eta vs tors. theta energy: -52.559
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -597.962302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.962302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.136329 (E_RNA)
where:
Base-Base interactions energy: -338.469
where: short stacking energy: -145.815
Base-Backbone interact. energy: 0.534
local terms energy: -260.201279
where:
bonds (distance) C4'-P energy: -58.213
bonds (distance) P-C4' energy: -67.394
flat angles C4'-P-C4' energy: -63.177
flat angles P-C4'-P energy: -45.922
tors. eta vs tors. theta energy: -25.495
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -620.533219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.533219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.447027 (E_RNA)
where:
Base-Base interactions energy: -357.102
where: short stacking energy: -179.944
Base-Backbone interact. energy: -0.178
local terms energy: -264.167430
where:
bonds (distance) C4'-P energy: -59.807
bonds (distance) P-C4' energy: -63.758
flat angles C4'-P-C4' energy: -54.731
flat angles P-C4'-P energy: -41.883
tors. eta vs tors. theta energy: -43.988
Dist. restrs. and SS energy: 0.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -540.303595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.303595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.397708 (E_RNA)
where:
Base-Base interactions energy: -295.024
where: short stacking energy: -131.324
Base-Backbone interact. energy: -0.273
local terms energy: -245.100496
where:
bonds (distance) C4'-P energy: -66.300
bonds (distance) P-C4' energy: -63.216
flat angles C4'-P-C4' energy: -53.888
flat angles P-C4'-P energy: -45.341
tors. eta vs tors. theta energy: -16.355
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -483.523869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.523869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.236426 (E_RNA)
where:
Base-Base interactions energy: -255.512
where: short stacking energy: -118.137
Base-Backbone interact. energy: -2.437
local terms energy: -226.287557
where:
bonds (distance) C4'-P energy: -49.095
bonds (distance) P-C4' energy: -64.748
flat angles C4'-P-C4' energy: -68.976
flat angles P-C4'-P energy: -35.000
tors. eta vs tors. theta energy: -8.469
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -459.857148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.857148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.003547 (E_RNA)
where:
Base-Base interactions energy: -239.713
where: short stacking energy: -122.982
Base-Backbone interact. energy: 1.854
local terms energy: -222.143973
where:
bonds (distance) C4'-P energy: -57.629
bonds (distance) P-C4' energy: -55.156
flat angles C4'-P-C4' energy: -58.606
flat angles P-C4'-P energy: -41.551
tors. eta vs tors. theta energy: -9.203
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -415.614177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.614177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.640827 (E_RNA)
where:
Base-Base interactions energy: -228.953
where: short stacking energy: -118.524
Base-Backbone interact. energy: -0.139
local terms energy: -186.548733
where:
bonds (distance) C4'-P energy: -62.517
bonds (distance) P-C4' energy: -48.614
flat angles C4'-P-C4' energy: -43.293
flat angles P-C4'-P energy: -31.330
tors. eta vs tors. theta energy: -0.796
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -1009.717574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.717574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.843968 (E_RNA)
where:
Base-Base interactions energy: -657.757
where: short stacking energy: -304.921
Base-Backbone interact. energy: -2.129
local terms energy: -349.957802
where:
bonds (distance) C4'-P energy: -62.467
bonds (distance) P-C4' energy: -65.597
flat angles C4'-P-C4' energy: -77.529
flat angles P-C4'-P energy: -54.563
tors. eta vs tors. theta energy: -89.803
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -933.307477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.307477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.313847 (E_RNA)
where:
Base-Base interactions energy: -611.092
where: short stacking energy: -260.175
Base-Backbone interact. energy: -0.622
local terms energy: -321.600010
where:
bonds (distance) C4'-P energy: -69.656
bonds (distance) P-C4' energy: -69.297
flat angles C4'-P-C4' energy: -69.395
flat angles P-C4'-P energy: -39.901
tors. eta vs tors. theta energy: -73.352
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -887.052706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.052706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.129469 (E_RNA)
where:
Base-Base interactions energy: -556.331
where: short stacking energy: -233.201
Base-Backbone interact. energy: -0.842
local terms energy: -329.956125
where:
bonds (distance) C4'-P energy: -53.339
bonds (distance) P-C4' energy: -75.808
flat angles C4'-P-C4' energy: -77.639
flat angles P-C4'-P energy: -55.954
tors. eta vs tors. theta energy: -67.216
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -792.862798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.862798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.290190 (E_RNA)
where:
Base-Base interactions energy: -505.512
where: short stacking energy: -235.466
Base-Backbone interact. energy: 3.260
local terms energy: -291.038034
where:
bonds (distance) C4'-P energy: -53.815
bonds (distance) P-C4' energy: -64.160
flat angles C4'-P-C4' energy: -65.215
flat angles P-C4'-P energy: -47.328
tors. eta vs tors. theta energy: -60.520
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -652.119385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.119385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.211338 (E_RNA)
where:
Base-Base interactions energy: -403.426
where: short stacking energy: -195.977
Base-Backbone interact. energy: 0.117
local terms energy: -248.901940
where:
bonds (distance) C4'-P energy: -56.421
bonds (distance) P-C4' energy: -58.817
flat angles C4'-P-C4' energy: -67.769
flat angles P-C4'-P energy: -31.585
tors. eta vs tors. theta energy: -34.310
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -595.557154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.557154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.102784 (E_RNA)
where:
Base-Base interactions energy: -323.519
where: short stacking energy: -177.901
Base-Backbone interact. energy: -2.236
local terms energy: -270.347614
where:
bonds (distance) C4'-P energy: -64.120
bonds (distance) P-C4' energy: -66.548
flat angles C4'-P-C4' energy: -47.428
flat angles P-C4'-P energy: -48.940
tors. eta vs tors. theta energy: -43.311
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -577.383124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.383124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.569055 (E_RNA)
where:
Base-Base interactions energy: -323.379
where: short stacking energy: -162.924
Base-Backbone interact. energy: 0.287
local terms energy: -254.477459
where:
bonds (distance) C4'-P energy: -56.759
bonds (distance) P-C4' energy: -56.227
flat angles C4'-P-C4' energy: -64.012
flat angles P-C4'-P energy: -40.062
tors. eta vs tors. theta energy: -37.416
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -465.305821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.305821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.588622 (E_RNA)
where:
Base-Base interactions energy: -243.960
where: short stacking energy: -124.872
Base-Backbone interact. energy: -1.690
local terms energy: -219.938580
where:
bonds (distance) C4'-P energy: -62.980
bonds (distance) P-C4' energy: -61.625
flat angles C4'-P-C4' energy: -50.965
flat angles P-C4'-P energy: -32.333
tors. eta vs tors. theta energy: -12.036
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -449.784925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.784925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.186615 (E_RNA)
where:
Base-Base interactions energy: -242.000
where: short stacking energy: -111.082
Base-Backbone interact. energy: -2.114
local terms energy: -207.072488
where:
bonds (distance) C4'-P energy: -60.548
bonds (distance) P-C4' energy: -56.582
flat angles C4'-P-C4' energy: -54.897
flat angles P-C4'-P energy: -26.704
tors. eta vs tors. theta energy: -8.341
Dist. restrs. and SS energy: 1.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -415.125852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.125852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.380693 (E_RNA)
where:
Base-Base interactions energy: -192.042
where: short stacking energy: -80.347
Base-Backbone interact. energy: -1.209
local terms energy: -222.129421
where:
bonds (distance) C4'-P energy: -58.288
bonds (distance) P-C4' energy: -63.087
flat angles C4'-P-C4' energy: -69.142
flat angles P-C4'-P energy: -36.687
tors. eta vs tors. theta energy: 5.075
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -1029.001151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.001151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.202145 (E_RNA)
where:
Base-Base interactions energy: -669.831
where: short stacking energy: -298.332
Base-Backbone interact. energy: -1.038
local terms energy: -358.333424
where:
bonds (distance) C4'-P energy: -72.000
bonds (distance) P-C4' energy: -74.992
flat angles C4'-P-C4' energy: -77.496
flat angles P-C4'-P energy: -49.162
tors. eta vs tors. theta energy: -84.683
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -942.588974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.588974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.788566 (E_RNA)
where:
Base-Base interactions energy: -610.107
where: short stacking energy: -262.716
Base-Backbone interact. energy: -1.744
local terms energy: -330.937109
where:
bonds (distance) C4'-P energy: -69.435
bonds (distance) P-C4' energy: -69.825
flat angles C4'-P-C4' energy: -74.026
flat angles P-C4'-P energy: -46.001
tors. eta vs tors. theta energy: -71.651
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -881.539058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.539058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.554346 (E_RNA)
where:
Base-Base interactions energy: -571.507
where: short stacking energy: -271.681
Base-Backbone interact. energy: -2.454
local terms energy: -307.593006
where:
bonds (distance) C4'-P energy: -48.095
bonds (distance) P-C4' energy: -64.515
flat angles C4'-P-C4' energy: -72.954
flat angles P-C4'-P energy: -43.192
tors. eta vs tors. theta energy: -78.836
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -789.425624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.425624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.919443 (E_RNA)
where:
Base-Base interactions energy: -463.418
where: short stacking energy: -218.792
Base-Backbone interact. energy: -0.104
local terms energy: -326.396650
where:
bonds (distance) C4'-P energy: -70.841
bonds (distance) P-C4' energy: -68.060
flat angles C4'-P-C4' energy: -72.336
flat angles P-C4'-P energy: -41.116
tors. eta vs tors. theta energy: -74.043
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -689.710185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.710185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.803994 (E_RNA)
where:
Base-Base interactions energy: -408.448
where: short stacking energy: -200.977
Base-Backbone interact. energy: 3.423
local terms energy: -284.778948
where:
bonds (distance) C4'-P energy: -65.327
bonds (distance) P-C4' energy: -63.677
flat angles C4'-P-C4' energy: -60.167
flat angles P-C4'-P energy: -36.739
tors. eta vs tors. theta energy: -58.869
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -629.514017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.514017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.756962 (E_RNA)
where:
Base-Base interactions energy: -351.026
where: short stacking energy: -183.185
Base-Backbone interact. energy: -0.827
local terms energy: -277.903510
where:
bonds (distance) C4'-P energy: -57.898
bonds (distance) P-C4' energy: -62.558
flat angles C4'-P-C4' energy: -65.431
flat angles P-C4'-P energy: -41.484
tors. eta vs tors. theta energy: -50.532
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -524.048391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.048391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.273563 (E_RNA)
where:
Base-Base interactions energy: -291.721
where: short stacking energy: -137.640
Base-Backbone interact. energy: 0.017
local terms energy: -232.569108
where:
bonds (distance) C4'-P energy: -55.032
bonds (distance) P-C4' energy: -47.680
flat angles C4'-P-C4' energy: -63.753
flat angles P-C4'-P energy: -44.794
tors. eta vs tors. theta energy: -21.310
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -475.034176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.034176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.419084 (E_RNA)
where:
Base-Base interactions energy: -247.549
where: short stacking energy: -135.178
Base-Backbone interact. energy: -1.633
local terms energy: -226.236648
where:
bonds (distance) C4'-P energy: -61.344
bonds (distance) P-C4' energy: -64.201
flat angles C4'-P-C4' energy: -51.923
flat angles P-C4'-P energy: -38.265
tors. eta vs tors. theta energy: -10.503
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -472.433258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.433258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.832655 (E_RNA)
where:
Base-Base interactions energy: -272.525
where: short stacking energy: -131.029
Base-Backbone interact. energy: 3.128
local terms energy: -203.435947
where:
bonds (distance) C4'-P energy: -54.038
bonds (distance) P-C4' energy: -67.982
flat angles C4'-P-C4' energy: -41.214
flat angles P-C4'-P energy: -26.488
tors. eta vs tors. theta energy: -13.713
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -433.479849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.479849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.920392 (E_RNA)
where:
Base-Base interactions energy: -217.070
where: short stacking energy: -92.209
Base-Backbone interact. energy: 0.550
local terms energy: -217.400849
where:
bonds (distance) C4'-P energy: -73.731
bonds (distance) P-C4' energy: -59.311
flat angles C4'-P-C4' energy: -62.336
flat angles P-C4'-P energy: -30.522
tors. eta vs tors. theta energy: 8.499
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -1028.645228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.645228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.972111 (E_RNA)
where:
Base-Base interactions energy: -677.861
where: short stacking energy: -305.484
Base-Backbone interact. energy: -0.972
local terms energy: -350.139159
where:
bonds (distance) C4'-P energy: -54.505
bonds (distance) P-C4' energy: -77.633
flat angles C4'-P-C4' energy: -81.014
flat angles P-C4'-P energy: -50.375
tors. eta vs tors. theta energy: -86.613
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -945.850651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.850651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.356180 (E_RNA)
where:
Base-Base interactions energy: -626.560
where: short stacking energy: -275.169
Base-Backbone interact. energy: -0.808
local terms energy: -318.988763
where:
bonds (distance) C4'-P energy: -56.601
bonds (distance) P-C4' energy: -73.669
flat angles C4'-P-C4' energy: -71.847
flat angles P-C4'-P energy: -45.636
tors. eta vs tors. theta energy: -71.235
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -903.606942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.606942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.820960 (E_RNA)
where:
Base-Base interactions energy: -591.159
where: short stacking energy: -284.942
Base-Backbone interact. energy: -1.816
local terms energy: -310.846717
where:
bonds (distance) C4'-P energy: -56.130
bonds (distance) P-C4' energy: -73.914
flat angles C4'-P-C4' energy: -61.183
flat angles P-C4'-P energy: -40.676
tors. eta vs tors. theta energy: -78.945
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -783.901912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.901912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.965084 (E_RNA)
where:
Base-Base interactions energy: -478.117
where: short stacking energy: -239.720
Base-Backbone interact. energy: -0.287
local terms energy: -305.560776
where:
bonds (distance) C4'-P energy: -70.530
bonds (distance) P-C4' energy: -62.678
flat angles C4'-P-C4' energy: -66.386
flat angles P-C4'-P energy: -38.693
tors. eta vs tors. theta energy: -67.273
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -732.461822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.461822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.008983 (E_RNA)
where:
Base-Base interactions energy: -422.860
where: short stacking energy: -218.873
Base-Backbone interact. energy: -2.113
local terms energy: -308.035953
where:
bonds (distance) C4'-P energy: -55.434
bonds (distance) P-C4' energy: -77.765
flat angles C4'-P-C4' energy: -66.987
flat angles P-C4'-P energy: -38.672
tors. eta vs tors. theta energy: -69.178
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -672.670453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.670453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.029611 (E_RNA)
where:
Base-Base interactions energy: -379.669
where: short stacking energy: -195.552
Base-Backbone interact. energy: -0.717
local terms energy: -292.643715
where:
bonds (distance) C4'-P energy: -69.029
bonds (distance) P-C4' energy: -55.761
flat angles C4'-P-C4' energy: -67.113
flat angles P-C4'-P energy: -45.504
tors. eta vs tors. theta energy: -55.237
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -521.689472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.689472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.034469 (E_RNA)
where:
Base-Base interactions energy: -293.901
where: short stacking energy: -136.493
Base-Backbone interact. energy: -1.534
local terms energy: -226.599448
where:
bonds (distance) C4'-P energy: -59.331
bonds (distance) P-C4' energy: -61.350
flat angles C4'-P-C4' energy: -56.836
flat angles P-C4'-P energy: -42.254
tors. eta vs tors. theta energy: -6.829
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -494.993992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.993992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.720162 (E_RNA)
where:
Base-Base interactions energy: -286.151
where: short stacking energy: -130.855
Base-Backbone interact. energy: -1.647
local terms energy: -209.921878
where:
bonds (distance) C4'-P energy: -62.850
bonds (distance) P-C4' energy: -45.421
flat angles C4'-P-C4' energy: -60.346
flat angles P-C4'-P energy: -26.071
tors. eta vs tors. theta energy: -15.234
Dist. restrs. and SS energy: 2.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -477.491044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.491044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.707053 (E_RNA)
where:
Base-Base interactions energy: -249.779
where: short stacking energy: -127.011
Base-Backbone interact. energy: 0.867
local terms energy: -228.794850
where:
bonds (distance) C4'-P energy: -66.999
bonds (distance) P-C4' energy: -63.102
flat angles C4'-P-C4' energy: -57.998
flat angles P-C4'-P energy: -23.461
tors. eta vs tors. theta energy: -17.236
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -469.991305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.991305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.866987 (E_RNA)
where:
Base-Base interactions energy: -260.711
where: short stacking energy: -141.585
Base-Backbone interact. energy: 0.264
local terms energy: -210.419336
where:
bonds (distance) C4'-P energy: -46.303
bonds (distance) P-C4' energy: -56.724
flat angles C4'-P-C4' energy: -50.465
flat angles P-C4'-P energy: -35.465
tors. eta vs tors. theta energy: -21.463
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -1005.181288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.181288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.440038 (E_RNA)
where:
Base-Base interactions energy: -667.858
where: short stacking energy: -285.741
Base-Backbone interact. energy: 0.012
local terms energy: -337.593613
where:
bonds (distance) C4'-P energy: -66.703
bonds (distance) P-C4' energy: -63.158
flat angles C4'-P-C4' energy: -69.782
flat angles P-C4'-P energy: -47.347
tors. eta vs tors. theta energy: -90.604
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -933.797543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.797543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.852111 (E_RNA)
where:
Base-Base interactions energy: -607.727
where: short stacking energy: -269.546
Base-Backbone interact. energy: 1.030
local terms energy: -327.155345
where:
bonds (distance) C4'-P energy: -70.320
bonds (distance) P-C4' energy: -69.190
flat angles C4'-P-C4' energy: -56.723
flat angles P-C4'-P energy: -50.205
tors. eta vs tors. theta energy: -80.718
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -934.359862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.359862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.858769 (E_RNA)
where:
Base-Base interactions energy: -630.349
where: short stacking energy: -278.350
Base-Backbone interact. energy: -0.032
local terms energy: -304.477657
where:
bonds (distance) C4'-P energy: -57.835
bonds (distance) P-C4' energy: -67.912
flat angles C4'-P-C4' energy: -63.124
flat angles P-C4'-P energy: -46.637
tors. eta vs tors. theta energy: -68.969
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -786.923222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.923222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.107609 (E_RNA)
where:
Base-Base interactions energy: -471.213
where: short stacking energy: -240.427
Base-Backbone interact. energy: 4.285
local terms energy: -320.180261
where:
bonds (distance) C4'-P energy: -70.869
bonds (distance) P-C4' energy: -61.590
flat angles C4'-P-C4' energy: -69.412
flat angles P-C4'-P energy: -54.565
tors. eta vs tors. theta energy: -63.745
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -681.008612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.008612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.289488 (E_RNA)
where:
Base-Base interactions energy: -403.908
where: short stacking energy: -198.640
Base-Backbone interact. energy: -0.189
local terms energy: -277.192965
where:
bonds (distance) C4'-P energy: -56.202
bonds (distance) P-C4' energy: -70.173
flat angles C4'-P-C4' energy: -68.155
flat angles P-C4'-P energy: -29.476
tors. eta vs tors. theta energy: -53.187
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -628.774745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.774745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.117442 (E_RNA)
where:
Base-Base interactions energy: -370.118
where: short stacking energy: -191.389
Base-Backbone interact. energy: 0.831
local terms energy: -259.829850
where:
bonds (distance) C4'-P energy: -57.357
bonds (distance) P-C4' energy: -63.265
flat angles C4'-P-C4' energy: -58.277
flat angles P-C4'-P energy: -42.044
tors. eta vs tors. theta energy: -38.886
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -538.068195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.068195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.085836 (E_RNA)
where:
Base-Base interactions energy: -298.319
where: short stacking energy: -162.020
Base-Backbone interact. energy: 0.812
local terms energy: -240.578082
where:
bonds (distance) C4'-P energy: -61.156
bonds (distance) P-C4' energy: -63.186
flat angles C4'-P-C4' energy: -55.607
flat angles P-C4'-P energy: -38.370
tors. eta vs tors. theta energy: -22.259
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -487.232484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.232484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.407661 (E_RNA)
where:
Base-Base interactions energy: -264.067
where: short stacking energy: -119.643
Base-Backbone interact. energy: -1.131
local terms energy: -222.209616
where:
bonds (distance) C4'-P energy: -54.926
bonds (distance) P-C4' energy: -61.574
flat angles C4'-P-C4' energy: -46.523
flat angles P-C4'-P energy: -47.052
tors. eta vs tors. theta energy: -12.134
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -500.927307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.927307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.381873 (E_RNA)
where:
Base-Base interactions energy: -277.556
where: short stacking energy: -141.408
Base-Backbone interact. energy: -1.220
local terms energy: -222.606144
where:
bonds (distance) C4'-P energy: -54.483
bonds (distance) P-C4' energy: -67.244
flat angles C4'-P-C4' energy: -41.799
flat angles P-C4'-P energy: -36.745
tors. eta vs tors. theta energy: -22.335
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -431.189015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.189015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.818794 (E_RNA)
where:
Base-Base interactions energy: -230.159
where: short stacking energy: -103.635
Base-Backbone interact. energy: 0.214
local terms energy: -201.873997
where:
bonds (distance) C4'-P energy: -51.414
bonds (distance) P-C4' energy: -65.010
flat angles C4'-P-C4' energy: -51.779
flat angles P-C4'-P energy: -25.927
tors. eta vs tors. theta energy: -7.744
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -1009.107445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.107445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.288338 (E_RNA)
where:
Base-Base interactions energy: -656.652
where: short stacking energy: -289.404
Base-Backbone interact. energy: -1.941
local terms energy: -350.695919
where:
bonds (distance) C4'-P energy: -67.837
bonds (distance) P-C4' energy: -69.824
flat angles C4'-P-C4' energy: -62.270
flat angles P-C4'-P energy: -60.232
tors. eta vs tors. theta energy: -90.533
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -922.875276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.875276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.144322 (E_RNA)
where:
Base-Base interactions energy: -579.171
where: short stacking energy: -282.707
Base-Backbone interact. energy: -0.766
local terms energy: -343.207311
where:
bonds (distance) C4'-P energy: -68.762
bonds (distance) P-C4' energy: -71.811
flat angles C4'-P-C4' energy: -67.691
flat angles P-C4'-P energy: -47.083
tors. eta vs tors. theta energy: -87.861
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -932.946986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.946986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.282810 (E_RNA)
where:
Base-Base interactions energy: -608.060
where: short stacking energy: -262.378
Base-Backbone interact. energy: -2.759
local terms energy: -322.463936
where:
bonds (distance) C4'-P energy: -69.739
bonds (distance) P-C4' energy: -55.412
flat angles C4'-P-C4' energy: -71.119
flat angles P-C4'-P energy: -53.841
tors. eta vs tors. theta energy: -72.351
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -776.813970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.813970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.925065 (E_RNA)
where:
Base-Base interactions energy: -477.112
where: short stacking energy: -231.728
Base-Backbone interact. energy: -0.534
local terms energy: -299.278617
where:
bonds (distance) C4'-P energy: -59.171
bonds (distance) P-C4' energy: -67.188
flat angles C4'-P-C4' energy: -65.954
flat angles P-C4'-P energy: -47.085
tors. eta vs tors. theta energy: -59.881
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -650.116962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.116962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.463727 (E_RNA)
where:
Base-Base interactions energy: -387.133
where: short stacking energy: -202.848
Base-Backbone interact. energy: 7.608
local terms energy: -270.938867
where:
bonds (distance) C4'-P energy: -62.185
bonds (distance) P-C4' energy: -61.688
flat angles C4'-P-C4' energy: -62.404
flat angles P-C4'-P energy: -37.502
tors. eta vs tors. theta energy: -47.160
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -635.832929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.832929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.906752 (E_RNA)
where:
Base-Base interactions energy: -358.397
where: short stacking energy: -177.142
Base-Backbone interact. energy: -1.515
local terms energy: -275.995068
where:
bonds (distance) C4'-P energy: -62.250
bonds (distance) P-C4' energy: -64.120
flat angles C4'-P-C4' energy: -70.539
flat angles P-C4'-P energy: -40.713
tors. eta vs tors. theta energy: -38.374
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -541.071564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.071564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.078096 (E_RNA)
where:
Base-Base interactions energy: -318.061
where: short stacking energy: -158.757
Base-Backbone interact. energy: -0.951
local terms energy: -223.066725
where:
bonds (distance) C4'-P energy: -36.171
bonds (distance) P-C4' energy: -64.057
flat angles C4'-P-C4' energy: -51.594
flat angles P-C4'-P energy: -42.544
tors. eta vs tors. theta energy: -28.701
Dist. restrs. and SS energy: 1.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -501.082215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.082215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.429584 (E_RNA)
where:
Base-Base interactions energy: -266.034
where: short stacking energy: -142.314
Base-Backbone interact. energy: -1.432
local terms energy: -233.963024
where:
bonds (distance) C4'-P energy: -58.741
bonds (distance) P-C4' energy: -64.858
flat angles C4'-P-C4' energy: -60.510
flat angles P-C4'-P energy: -34.203
tors. eta vs tors. theta energy: -15.652
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -454.621094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.621094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.777436 (E_RNA)
where:
Base-Base interactions energy: -249.820
where: short stacking energy: -112.950
Base-Backbone interact. energy: 1.951
local terms energy: -206.907696
where:
bonds (distance) C4'-P energy: -56.720
bonds (distance) P-C4' energy: -53.883
flat angles C4'-P-C4' energy: -53.345
flat angles P-C4'-P energy: -33.742
tors. eta vs tors. theta energy: -9.217
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -445.821614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.821614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.109003 (E_RNA)
where:
Base-Base interactions energy: -248.925
where: short stacking energy: -120.879
Base-Backbone interact. energy: -0.279
local terms energy: -196.905182
where:
bonds (distance) C4'-P energy: -53.570
bonds (distance) P-C4' energy: -62.958
flat angles C4'-P-C4' energy: -50.169
flat angles P-C4'-P energy: -11.117
tors. eta vs tors. theta energy: -19.091
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -1034.746772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.746772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.873116 (E_RNA)
where:
Base-Base interactions energy: -662.401
where: short stacking energy: -286.627
Base-Backbone interact. energy: -1.295
local terms energy: -371.177432
where:
bonds (distance) C4'-P energy: -65.898
bonds (distance) P-C4' energy: -76.338
flat angles C4'-P-C4' energy: -74.815
flat angles P-C4'-P energy: -63.382
tors. eta vs tors. theta energy: -90.745
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -934.828366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.828366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.984136 (E_RNA)
where:
Base-Base interactions energy: -587.468
where: short stacking energy: -274.831
Base-Backbone interact. energy: -1.361
local terms energy: -346.155239
where:
bonds (distance) C4'-P energy: -55.384
bonds (distance) P-C4' energy: -76.709
flat angles C4'-P-C4' energy: -80.841
flat angles P-C4'-P energy: -48.392
tors. eta vs tors. theta energy: -84.830
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -902.193907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.193907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.351635 (E_RNA)
where:
Base-Base interactions energy: -581.436
where: short stacking energy: -280.961
Base-Backbone interact. energy: -0.948
local terms energy: -319.968167
where:
bonds (distance) C4'-P energy: -56.108
bonds (distance) P-C4' energy: -70.586
flat angles C4'-P-C4' energy: -76.218
flat angles P-C4'-P energy: -41.793
tors. eta vs tors. theta energy: -75.262
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -787.261303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.261303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.893592 (E_RNA)
where:
Base-Base interactions energy: -475.263
where: short stacking energy: -230.053
Base-Backbone interact. energy: -2.279
local terms energy: -310.351093
where:
bonds (distance) C4'-P energy: -62.528
bonds (distance) P-C4' energy: -80.116
flat angles C4'-P-C4' energy: -64.522
flat angles P-C4'-P energy: -37.940
tors. eta vs tors. theta energy: -65.246
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -631.591276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.591276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.081273 (E_RNA)
where:
Base-Base interactions energy: -362.313
where: short stacking energy: -179.144
Base-Backbone interact. energy: 0.424
local terms energy: -270.192299
where:
bonds (distance) C4'-P energy: -62.904
bonds (distance) P-C4' energy: -66.284
flat angles C4'-P-C4' energy: -63.963
flat angles P-C4'-P energy: -46.064
tors. eta vs tors. theta energy: -30.977
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -593.456656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.456656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.533515 (E_RNA)
where:
Base-Base interactions energy: -345.130
where: short stacking energy: -180.660
Base-Backbone interact. energy: -0.969
local terms energy: -247.434355
where:
bonds (distance) C4'-P energy: -65.902
bonds (distance) P-C4' energy: -58.093
flat angles C4'-P-C4' energy: -62.602
flat angles P-C4'-P energy: -20.517
tors. eta vs tors. theta energy: -40.321
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -531.649958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.649958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.166548 (E_RNA)
where:
Base-Base interactions energy: -277.852
where: short stacking energy: -126.057
Base-Backbone interact. energy: 0.128
local terms energy: -254.442506
where:
bonds (distance) C4'-P energy: -59.618
bonds (distance) P-C4' energy: -66.561
flat angles C4'-P-C4' energy: -61.560
flat angles P-C4'-P energy: -46.815
tors. eta vs tors. theta energy: -19.888
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -490.915015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.915015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.210071 (E_RNA)
where:
Base-Base interactions energy: -244.539
where: short stacking energy: -127.818
Base-Backbone interact. energy: -1.474
local terms energy: -245.196993
where:
bonds (distance) C4'-P energy: -57.810
bonds (distance) P-C4' energy: -64.671
flat angles C4'-P-C4' energy: -57.935
flat angles P-C4'-P energy: -43.770
tors. eta vs tors. theta energy: -21.010
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -456.264518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.264518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.554823 (E_RNA)
where:
Base-Base interactions energy: -220.994
where: short stacking energy: -105.136
Base-Backbone interact. energy: -0.459
local terms energy: -235.102204
where:
bonds (distance) C4'-P energy: -53.218
bonds (distance) P-C4' energy: -71.025
flat angles C4'-P-C4' energy: -60.585
flat angles P-C4'-P energy: -41.788
tors. eta vs tors. theta energy: -8.487
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -427.984595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.984595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.179792 (E_RNA)
where:
Base-Base interactions energy: -239.708
where: short stacking energy: -111.969
Base-Backbone interact. energy: -2.010
local terms energy: -186.462139
where:
bonds (distance) C4'-P energy: -58.091
bonds (distance) P-C4' energy: -48.365
flat angles C4'-P-C4' energy: -52.088
flat angles P-C4'-P energy: -19.808
tors. eta vs tors. theta energy: -8.111
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -1042.901406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.901406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.960080 (E_RNA)
where:
Base-Base interactions energy: -665.048
where: short stacking energy: -308.920
Base-Backbone interact. energy: 0.321
local terms energy: -378.233784
where:
bonds (distance) C4'-P energy: -73.106
bonds (distance) P-C4' energy: -70.737
flat angles C4'-P-C4' energy: -73.945
flat angles P-C4'-P energy: -61.390
tors. eta vs tors. theta energy: -99.056
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -938.870844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.870844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.042127 (E_RNA)
where:
Base-Base interactions energy: -600.950
where: short stacking energy: -280.698
Base-Backbone interact. energy: -2.390
local terms energy: -335.702392
where:
bonds (distance) C4'-P energy: -70.503
bonds (distance) P-C4' energy: -64.552
flat angles C4'-P-C4' energy: -77.618
flat angles P-C4'-P energy: -43.681
tors. eta vs tors. theta energy: -79.349
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -917.454426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.454426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.656065 (E_RNA)
where:
Base-Base interactions energy: -606.602
where: short stacking energy: -271.570
Base-Backbone interact. energy: -2.014
local terms energy: -309.039929
where:
bonds (distance) C4'-P energy: -66.784
bonds (distance) P-C4' energy: -69.719
flat angles C4'-P-C4' energy: -63.261
flat angles P-C4'-P energy: -37.975
tors. eta vs tors. theta energy: -71.301
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -794.785847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.785847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.966043 (E_RNA)
where:
Base-Base interactions energy: -504.437
where: short stacking energy: -227.990
Base-Backbone interact. energy: 0.681
local terms energy: -291.210275
where:
bonds (distance) C4'-P energy: -54.607
bonds (distance) P-C4' energy: -63.081
flat angles C4'-P-C4' energy: -65.323
flat angles P-C4'-P energy: -49.585
tors. eta vs tors. theta energy: -58.615
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -626.082831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.082831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.453812 (E_RNA)
where:
Base-Base interactions energy: -352.099
where: short stacking energy: -178.973
Base-Backbone interact. energy: -0.600
local terms energy: -273.754622
where:
bonds (distance) C4'-P energy: -62.526
bonds (distance) P-C4' energy: -67.079
flat angles C4'-P-C4' energy: -62.228
flat angles P-C4'-P energy: -41.690
tors. eta vs tors. theta energy: -40.231
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -594.738300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.738300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.502571 (E_RNA)
where:
Base-Base interactions energy: -315.266
where: short stacking energy: -171.720
Base-Backbone interact. energy: 0.092
local terms energy: -280.328464
where:
bonds (distance) C4'-P energy: -57.255
bonds (distance) P-C4' energy: -69.027
flat angles C4'-P-C4' energy: -60.770
flat angles P-C4'-P energy: -43.733
tors. eta vs tors. theta energy: -49.543
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -554.049256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.049256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.343015 (E_RNA)
where:
Base-Base interactions energy: -281.977
where: short stacking energy: -153.591
Base-Backbone interact. energy: -1.831
local terms energy: -270.534689
where:
bonds (distance) C4'-P energy: -58.719
bonds (distance) P-C4' energy: -72.456
flat angles C4'-P-C4' energy: -56.437
flat angles P-C4'-P energy: -45.743
tors. eta vs tors. theta energy: -37.180
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -486.972560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.972560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.277101 (E_RNA)
where:
Base-Base interactions energy: -278.602
where: short stacking energy: -126.071
Base-Backbone interact. energy: 0.209
local terms energy: -208.884427
where:
bonds (distance) C4'-P energy: -37.595
bonds (distance) P-C4' energy: -65.987
flat angles C4'-P-C4' energy: -53.772
flat angles P-C4'-P energy: -41.135
tors. eta vs tors. theta energy: -10.396
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -448.343775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.343775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.541428 (E_RNA)
where:
Base-Base interactions energy: -260.095
where: short stacking energy: -127.205
Base-Backbone interact. energy: -2.191
local terms energy: -186.255371
where:
bonds (distance) C4'-P energy: -50.079
bonds (distance) P-C4' energy: -69.706
flat angles C4'-P-C4' energy: -40.995
flat angles P-C4'-P energy: -22.110
tors. eta vs tors. theta energy: -3.367
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -452.155663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.155663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.992417 (E_RNA)
where:
Base-Base interactions energy: -249.837
where: short stacking energy: -131.954
Base-Backbone interact. energy: -1.675
local terms energy: -201.480235
where:
bonds (distance) C4'-P energy: -45.061
bonds (distance) P-C4' energy: -46.053
flat angles C4'-P-C4' energy: -49.097
flat angles P-C4'-P energy: -43.442
tors. eta vs tors. theta energy: -17.828
Dist. restrs. and SS energy: 0.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -1030.674641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.674641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.764046 (E_RNA)
where:
Base-Base interactions energy: -674.131
where: short stacking energy: -306.386
Base-Backbone interact. energy: -2.030
local terms energy: -354.602818
where:
bonds (distance) C4'-P energy: -71.559
bonds (distance) P-C4' energy: -70.892
flat angles C4'-P-C4' energy: -72.460
flat angles P-C4'-P energy: -47.201
tors. eta vs tors. theta energy: -92.491
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -957.944548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.944548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.306212 (E_RNA)
where:
Base-Base interactions energy: -627.086
where: short stacking energy: -267.532
Base-Backbone interact. energy: 0.982
local terms energy: -332.202614
where:
bonds (distance) C4'-P energy: -67.355
bonds (distance) P-C4' energy: -67.859
flat angles C4'-P-C4' energy: -67.979
flat angles P-C4'-P energy: -55.624
tors. eta vs tors. theta energy: -73.386
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -914.720327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.720327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.050056 (E_RNA)
where:
Base-Base interactions energy: -573.409
where: short stacking energy: -270.292
Base-Backbone interact. energy: -1.764
local terms energy: -339.877070
where:
bonds (distance) C4'-P energy: -67.276
bonds (distance) P-C4' energy: -67.800
flat angles C4'-P-C4' energy: -77.819
flat angles P-C4'-P energy: -49.771
tors. eta vs tors. theta energy: -77.211
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -801.679840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.679840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.866241 (E_RNA)
where:
Base-Base interactions energy: -491.603
where: short stacking energy: -217.545
Base-Backbone interact. energy: 1.466
local terms energy: -311.729717
where:
bonds (distance) C4'-P energy: -74.489
bonds (distance) P-C4' energy: -64.624
flat angles C4'-P-C4' energy: -74.272
flat angles P-C4'-P energy: -39.316
tors. eta vs tors. theta energy: -59.029
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -669.363442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.363442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.624208 (E_RNA)
where:
Base-Base interactions energy: -413.066
where: short stacking energy: -204.192
Base-Backbone interact. energy: -1.778
local terms energy: -254.780112
where:
bonds (distance) C4'-P energy: -48.851
bonds (distance) P-C4' energy: -63.278
flat angles C4'-P-C4' energy: -64.534
flat angles P-C4'-P energy: -35.975
tors. eta vs tors. theta energy: -42.142
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -565.900317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.900317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.023690 (E_RNA)
where:
Base-Base interactions energy: -326.042
where: short stacking energy: -146.623
Base-Backbone interact. energy: -2.667
local terms energy: -237.314660
where:
bonds (distance) C4'-P energy: -54.510
bonds (distance) P-C4' energy: -64.022
flat angles C4'-P-C4' energy: -60.205
flat angles P-C4'-P energy: -36.073
tors. eta vs tors. theta energy: -22.505
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -579.473499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.473499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.814999 (E_RNA)
where:
Base-Base interactions energy: -338.791
where: short stacking energy: -159.692
Base-Backbone interact. energy: -1.687
local terms energy: -239.336832
where:
bonds (distance) C4'-P energy: -42.659
bonds (distance) P-C4' energy: -65.808
flat angles C4'-P-C4' energy: -60.106
flat angles P-C4'-P energy: -35.044
tors. eta vs tors. theta energy: -35.720
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -468.578600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.578600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.733813 (E_RNA)
where:
Base-Base interactions energy: -268.527
where: short stacking energy: -141.251
Base-Backbone interact. energy: -1.314
local terms energy: -198.892456
where:
bonds (distance) C4'-P energy: -61.964
bonds (distance) P-C4' energy: -41.864
flat angles C4'-P-C4' energy: -58.909
flat angles P-C4'-P energy: -18.227
tors. eta vs tors. theta energy: -17.929
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -485.071691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.071691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.425153 (E_RNA)
where:
Base-Base interactions energy: -261.281
where: short stacking energy: -122.193
Base-Backbone interact. energy: -2.657
local terms energy: -222.487549
where:
bonds (distance) C4'-P energy: -54.675
bonds (distance) P-C4' energy: -62.536
flat angles C4'-P-C4' energy: -62.334
flat angles P-C4'-P energy: -24.053
tors. eta vs tors. theta energy: -18.890
Dist. restrs. and SS energy: 1.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -471.322529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.322529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.999464 (E_RNA)
where:
Base-Base interactions energy: -231.153
where: short stacking energy: -116.120
Base-Backbone interact. energy: 1.175
local terms energy: -242.021016
where:
bonds (distance) C4'-P energy: -65.695
bonds (distance) P-C4' energy: -68.262
flat angles C4'-P-C4' energy: -51.960
flat angles P-C4'-P energy: -41.667
tors. eta vs tors. theta energy: -14.437
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -1039.323016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.323016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.379505 (E_RNA)
where:
Base-Base interactions energy: -668.392
where: short stacking energy: -310.778
Base-Backbone interact. energy: -1.578
local terms energy: -369.409596
where:
bonds (distance) C4'-P energy: -70.602
bonds (distance) P-C4' energy: -71.078
flat angles C4'-P-C4' energy: -72.500
flat angles P-C4'-P energy: -56.382
tors. eta vs tors. theta energy: -98.849
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -971.861302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.861302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.153974 (E_RNA)
where:
Base-Base interactions energy: -641.121
where: short stacking energy: -299.681
Base-Backbone interact. energy: -3.860
local terms energy: -327.172410
where:
bonds (distance) C4'-P energy: -66.646
bonds (distance) P-C4' energy: -67.768
flat angles C4'-P-C4' energy: -66.796
flat angles P-C4'-P energy: -46.667
tors. eta vs tors. theta energy: -79.295
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -928.306620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.306620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.589243 (E_RNA)
where:
Base-Base interactions energy: -589.128
where: short stacking energy: -273.870
Base-Backbone interact. energy: -0.881
local terms energy: -338.579382
where:
bonds (distance) C4'-P energy: -53.655
bonds (distance) P-C4' energy: -75.121
flat angles C4'-P-C4' energy: -76.132
flat angles P-C4'-P energy: -55.249
tors. eta vs tors. theta energy: -78.422
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -805.864463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.864463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.138132 (E_RNA)
where:
Base-Base interactions energy: -490.817
where: short stacking energy: -228.057
Base-Backbone interact. energy: -2.050
local terms energy: -313.271154
where:
bonds (distance) C4'-P energy: -70.870
bonds (distance) P-C4' energy: -63.696
flat angles C4'-P-C4' energy: -72.410
flat angles P-C4'-P energy: -45.203
tors. eta vs tors. theta energy: -61.092
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -680.466688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.466688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.749714 (E_RNA)
where:
Base-Base interactions energy: -411.239
where: short stacking energy: -182.299
Base-Backbone interact. energy: -1.708
local terms energy: -267.803156
where:
bonds (distance) C4'-P energy: -60.468
bonds (distance) P-C4' energy: -64.689
flat angles C4'-P-C4' energy: -67.407
flat angles P-C4'-P energy: -36.272
tors. eta vs tors. theta energy: -38.968
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -563.621650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.621650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.718486 (E_RNA)
where:
Base-Base interactions energy: -284.327
where: short stacking energy: -139.657
Base-Backbone interact. energy: -0.563
local terms energy: -278.828501
where:
bonds (distance) C4'-P energy: -71.628
bonds (distance) P-C4' energy: -74.556
flat angles C4'-P-C4' energy: -66.813
flat angles P-C4'-P energy: -41.270
tors. eta vs tors. theta energy: -24.562
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -539.722287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.722287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.010907 (E_RNA)
where:
Base-Base interactions energy: -312.046
where: short stacking energy: -152.154
Base-Backbone interact. energy: -0.400
local terms energy: -227.565463
where:
bonds (distance) C4'-P energy: -48.147
bonds (distance) P-C4' energy: -61.718
flat angles C4'-P-C4' energy: -60.908
flat angles P-C4'-P energy: -31.214
tors. eta vs tors. theta energy: -25.578
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -470.961761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.961761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.560995 (E_RNA)
where:
Base-Base interactions energy: -250.500
where: short stacking energy: -136.935
Base-Backbone interact. energy: -0.970
local terms energy: -221.090322
where:
bonds (distance) C4'-P energy: -58.906
bonds (distance) P-C4' energy: -53.758
flat angles C4'-P-C4' energy: -56.565
flat angles P-C4'-P energy: -36.357
tors. eta vs tors. theta energy: -15.505
Dist. restrs. and SS energy: 1.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -486.752867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.752867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.803435 (E_RNA)
where:
Base-Base interactions energy: -281.130
where: short stacking energy: -141.929
Base-Backbone interact. energy: 5.506
local terms energy: -211.179907
where:
bonds (distance) C4'-P energy: -47.426
bonds (distance) P-C4' energy: -54.954
flat angles C4'-P-C4' energy: -56.547
flat angles P-C4'-P energy: -38.009
tors. eta vs tors. theta energy: -14.245
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -456.263773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.263773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.781511 (E_RNA)
where:
Base-Base interactions energy: -243.991
where: short stacking energy: -118.891
Base-Backbone interact. energy: 1.509
local terms energy: -214.299574
where:
bonds (distance) C4'-P energy: -56.926
bonds (distance) P-C4' energy: -57.024
flat angles C4'-P-C4' energy: -66.206
flat angles P-C4'-P energy: -26.088
tors. eta vs tors. theta energy: -8.055
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -1038.388668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.388668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.495881 (E_RNA)
where:
Base-Base interactions energy: -681.348
where: short stacking energy: -297.766
Base-Backbone interact. energy: -0.660
local terms energy: -356.487788
where:
bonds (distance) C4'-P energy: -74.614
bonds (distance) P-C4' energy: -71.404
flat angles C4'-P-C4' energy: -70.539
flat angles P-C4'-P energy: -50.687
tors. eta vs tors. theta energy: -89.244
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -944.056766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.056766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.434282 (E_RNA)
where:
Base-Base interactions energy: -628.466
where: short stacking energy: -282.587
Base-Backbone interact. energy: 0.124
local terms energy: -316.092098
where:
bonds (distance) C4'-P energy: -60.809
bonds (distance) P-C4' energy: -52.463
flat angles C4'-P-C4' energy: -75.807
flat angles P-C4'-P energy: -40.108
tors. eta vs tors. theta energy: -86.905
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -929.703194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.703194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.214879 (E_RNA)
where:
Base-Base interactions energy: -591.211
where: short stacking energy: -246.802
Base-Backbone interact. energy: -3.190
local terms energy: -335.813933
where:
bonds (distance) C4'-P energy: -70.058
bonds (distance) P-C4' energy: -71.771
flat angles C4'-P-C4' energy: -79.111
flat angles P-C4'-P energy: -51.219
tors. eta vs tors. theta energy: -63.654
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -803.476997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.476997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.502730 (E_RNA)
where:
Base-Base interactions energy: -509.414
where: short stacking energy: -246.087
Base-Backbone interact. energy: -0.898
local terms energy: -293.190939
where:
bonds (distance) C4'-P energy: -71.500
bonds (distance) P-C4' energy: -62.275
flat angles C4'-P-C4' energy: -57.269
flat angles P-C4'-P energy: -37.695
tors. eta vs tors. theta energy: -64.452
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -694.765076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.765076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.978978 (E_RNA)
where:
Base-Base interactions energy: -417.029
where: short stacking energy: -197.977
Base-Backbone interact. energy: -1.229
local terms energy: -276.721077
where:
bonds (distance) C4'-P energy: -62.396
bonds (distance) P-C4' energy: -63.514
flat angles C4'-P-C4' energy: -64.408
flat angles P-C4'-P energy: -35.535
tors. eta vs tors. theta energy: -50.868
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -587.983632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.983632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.082958 (E_RNA)
where:
Base-Base interactions energy: -335.005
where: short stacking energy: -173.760
Base-Backbone interact. energy: -0.543
local terms energy: -252.535091
where:
bonds (distance) C4'-P energy: -59.954
bonds (distance) P-C4' energy: -53.087
flat angles C4'-P-C4' energy: -72.198
flat angles P-C4'-P energy: -35.166
tors. eta vs tors. theta energy: -32.131
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -545.039394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.039394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.976546 (E_RNA)
where:
Base-Base interactions energy: -306.208
where: short stacking energy: -157.078
Base-Backbone interact. energy: 0.208
local terms energy: -239.977028
where:
bonds (distance) C4'-P energy: -55.261
bonds (distance) P-C4' energy: -76.763
flat angles C4'-P-C4' energy: -54.659
flat angles P-C4'-P energy: -27.195
tors. eta vs tors. theta energy: -26.099
Dist. restrs. and SS energy: 0.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -460.746973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.746973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.084415 (E_RNA)
where:
Base-Base interactions energy: -243.119
where: short stacking energy: -130.434
Base-Backbone interact. energy: -1.398
local terms energy: -216.566986
where:
bonds (distance) C4'-P energy: -57.442
bonds (distance) P-C4' energy: -61.382
flat angles C4'-P-C4' energy: -50.157
flat angles P-C4'-P energy: -48.892
tors. eta vs tors. theta energy: 1.306
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -457.680539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.680539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.803501 (E_RNA)
where:
Base-Base interactions energy: -216.317
where: short stacking energy: -115.770
Base-Backbone interact. energy: -3.720
local terms energy: -237.766585
where:
bonds (distance) C4'-P energy: -67.134
bonds (distance) P-C4' energy: -80.230
flat angles C4'-P-C4' energy: -50.508
flat angles P-C4'-P energy: -40.399
tors. eta vs tors. theta energy: 0.504
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -442.305497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.305497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.342308 (E_RNA)
where:
Base-Base interactions energy: -233.937
where: short stacking energy: -113.873
Base-Backbone interact. energy: -1.267
local terms energy: -208.138270
where:
bonds (distance) C4'-P energy: -61.515
bonds (distance) P-C4' energy: -68.293
flat angles C4'-P-C4' energy: -46.323
flat angles P-C4'-P energy: -23.331
tors. eta vs tors. theta energy: -8.676
Dist. restrs. and SS energy: 1.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -1027.990791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.990791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.136515 (E_RNA)
where:
Base-Base interactions energy: -681.017
where: short stacking energy: -295.119
Base-Backbone interact. energy: -0.322
local terms energy: -346.797302
where:
bonds (distance) C4'-P energy: -60.901
bonds (distance) P-C4' energy: -75.012
flat angles C4'-P-C4' energy: -66.834
flat angles P-C4'-P energy: -50.589
tors. eta vs tors. theta energy: -93.461
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -951.870749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.870749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.698910 (E_RNA)
where:
Base-Base interactions energy: -595.172
where: short stacking energy: -287.042
Base-Backbone interact. energy: -1.540
local terms energy: -355.987330
where:
bonds (distance) C4'-P energy: -64.440
bonds (distance) P-C4' energy: -63.098
flat angles C4'-P-C4' energy: -78.469
flat angles P-C4'-P energy: -51.894
tors. eta vs tors. theta energy: -98.087
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -908.396165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.396165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.653034 (E_RNA)
where:
Base-Base interactions energy: -595.319
where: short stacking energy: -256.611
Base-Backbone interact. energy: 0.017
local terms energy: -313.351438
where:
bonds (distance) C4'-P energy: -63.227
bonds (distance) P-C4' energy: -65.199
flat angles C4'-P-C4' energy: -73.036
flat angles P-C4'-P energy: -46.024
tors. eta vs tors. theta energy: -65.865
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -805.997254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.997254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.092669 (E_RNA)
where:
Base-Base interactions energy: -507.090
where: short stacking energy: -238.810
Base-Backbone interact. energy: -0.773
local terms energy: -298.229643
where:
bonds (distance) C4'-P energy: -56.113
bonds (distance) P-C4' energy: -59.052
flat angles C4'-P-C4' energy: -69.179
flat angles P-C4'-P energy: -43.051
tors. eta vs tors. theta energy: -70.835
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -700.025601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.025601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.209166 (E_RNA)
where:
Base-Base interactions energy: -418.519
where: short stacking energy: -205.436
Base-Backbone interact. energy: -1.107
local terms energy: -280.583153
where:
bonds (distance) C4'-P energy: -59.590
bonds (distance) P-C4' energy: -65.179
flat angles C4'-P-C4' energy: -76.255
flat angles P-C4'-P energy: -40.050
tors. eta vs tors. theta energy: -39.509
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -581.957676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.957676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.237463 (E_RNA)
where:
Base-Base interactions energy: -339.452
where: short stacking energy: -163.982
Base-Backbone interact. energy: -1.906
local terms energy: -240.879815
where:
bonds (distance) C4'-P energy: -60.241
bonds (distance) P-C4' energy: -61.250
flat angles C4'-P-C4' energy: -57.095
flat angles P-C4'-P energy: -43.752
tors. eta vs tors. theta energy: -18.541
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -517.486474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.486474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.627132 (E_RNA)
where:
Base-Base interactions energy: -291.439
where: short stacking energy: -147.771
Base-Backbone interact. energy: -1.399
local terms energy: -224.788658
where:
bonds (distance) C4'-P energy: -66.272
bonds (distance) P-C4' energy: -62.026
flat angles C4'-P-C4' energy: -45.988
flat angles P-C4'-P energy: -42.462
tors. eta vs tors. theta energy: -8.041
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -457.834182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.834182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.029940 (E_RNA)
where:
Base-Base interactions energy: -236.281
where: short stacking energy: -119.362
Base-Backbone interact. energy: -0.508
local terms energy: -221.240229
where:
bonds (distance) C4'-P energy: -59.023
bonds (distance) P-C4' energy: -58.855
flat angles C4'-P-C4' energy: -55.855
flat angles P-C4'-P energy: -31.330
tors. eta vs tors. theta energy: -16.178
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -453.945160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.945160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.583454 (E_RNA)
where:
Base-Base interactions energy: -245.488
where: short stacking energy: -122.784
Base-Backbone interact. energy: 1.712
local terms energy: -210.807790
where:
bonds (distance) C4'-P energy: -42.517
bonds (distance) P-C4' energy: -58.978
flat angles C4'-P-C4' energy: -61.024
flat angles P-C4'-P energy: -42.341
tors. eta vs tors. theta energy: -5.949
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -435.372914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.372914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.674588 (E_RNA)
where:
Base-Base interactions energy: -247.835
where: short stacking energy: -115.621
Base-Backbone interact. energy: 0.369
local terms energy: -188.208445
where:
bonds (distance) C4'-P energy: -50.020
bonds (distance) P-C4' energy: -49.226
flat angles C4'-P-C4' energy: -43.526
flat angles P-C4'-P energy: -37.310
tors. eta vs tors. theta energy: -8.126
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -1056.953723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.953723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.083631 (E_RNA)
where:
Base-Base interactions energy: -695.273
where: short stacking energy: -286.719
Base-Backbone interact. energy: -2.514
local terms energy: -359.296853
where:
bonds (distance) C4'-P energy: -63.072
bonds (distance) P-C4' energy: -71.567
flat angles C4'-P-C4' energy: -80.598
flat angles P-C4'-P energy: -52.697
tors. eta vs tors. theta energy: -91.364
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -988.767269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.767269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.306085 (E_RNA)
where:
Base-Base interactions energy: -628.682
where: short stacking energy: -318.128
Base-Backbone interact. energy: 1.419
local terms energy: -362.042833
where:
bonds (distance) C4'-P energy: -58.712
bonds (distance) P-C4' energy: -68.658
flat angles C4'-P-C4' energy: -78.029
flat angles P-C4'-P energy: -56.186
tors. eta vs tors. theta energy: -100.457
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -929.475612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.475612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.440061 (E_RNA)
where:
Base-Base interactions energy: -604.352
where: short stacking energy: -268.679
Base-Backbone interact. energy: -0.235
local terms energy: -325.853409
where:
bonds (distance) C4'-P energy: -76.004
bonds (distance) P-C4' energy: -66.887
flat angles C4'-P-C4' energy: -64.771
flat angles P-C4'-P energy: -42.762
tors. eta vs tors. theta energy: -75.430
Dist. restrs. and SS energy: 0.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -785.015713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.015713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.290739 (E_RNA)
where:
Base-Base interactions energy: -481.646
where: short stacking energy: -225.673
Base-Backbone interact. energy: -0.251
local terms energy: -303.393914
where:
bonds (distance) C4'-P energy: -68.346
bonds (distance) P-C4' energy: -60.800
flat angles C4'-P-C4' energy: -66.917
flat angles P-C4'-P energy: -46.685
tors. eta vs tors. theta energy: -60.645
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -726.540603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.540603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.788739 (E_RNA)
where:
Base-Base interactions energy: -450.300
where: short stacking energy: -219.109
Base-Backbone interact. energy: 1.581
local terms energy: -278.069895
where:
bonds (distance) C4'-P energy: -67.328
bonds (distance) P-C4' energy: -55.817
flat angles C4'-P-C4' energy: -55.346
flat angles P-C4'-P energy: -43.379
tors. eta vs tors. theta energy: -56.200
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -612.633473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.633473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.926106 (E_RNA)
where:
Base-Base interactions energy: -369.238
where: short stacking energy: -163.460
Base-Backbone interact. energy: 1.854
local terms energy: -246.542023
where:
bonds (distance) C4'-P energy: -55.120
bonds (distance) P-C4' energy: -59.943
flat angles C4'-P-C4' energy: -66.257
flat angles P-C4'-P energy: -39.085
tors. eta vs tors. theta energy: -26.137
Dist. restrs. and SS energy: 1.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -524.592420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.592420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.878579 (E_RNA)
where:
Base-Base interactions energy: -287.821
where: short stacking energy: -160.010
Base-Backbone interact. energy: -1.101
local terms energy: -235.956631
where:
bonds (distance) C4'-P energy: -56.175
bonds (distance) P-C4' energy: -69.755
flat angles C4'-P-C4' energy: -54.043
flat angles P-C4'-P energy: -30.015
tors. eta vs tors. theta energy: -25.969
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -459.868447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.868447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.594985 (E_RNA)
where:
Base-Base interactions energy: -247.016
where: short stacking energy: -129.373
Base-Backbone interact. energy: 0.283
local terms energy: -213.861902
where:
bonds (distance) C4'-P energy: -58.250
bonds (distance) P-C4' energy: -48.950
flat angles C4'-P-C4' energy: -52.878
flat angles P-C4'-P energy: -39.587
tors. eta vs tors. theta energy: -14.197
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -453.255840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.255840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.407657 (E_RNA)
where:
Base-Base interactions energy: -228.615
where: short stacking energy: -109.342
Base-Backbone interact. energy: 1.179
local terms energy: -225.971166
where:
bonds (distance) C4'-P energy: -57.580
bonds (distance) P-C4' energy: -69.162
flat angles C4'-P-C4' energy: -54.918
flat angles P-C4'-P energy: -35.430
tors. eta vs tors. theta energy: -8.881
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -453.624430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.624430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.775396 (E_RNA)
where:
Base-Base interactions energy: -237.178
where: short stacking energy: -113.958
Base-Backbone interact. energy: -1.543
local terms energy: -215.054232
where:
bonds (distance) C4'-P energy: -63.980
bonds (distance) P-C4' energy: -58.815
flat angles C4'-P-C4' energy: -54.724
flat angles P-C4'-P energy: -34.533
tors. eta vs tors. theta energy: -3.002
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -1049.958393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.958393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.191218 (E_RNA)
where:
Base-Base interactions energy: -679.729
where: short stacking energy: -301.085
Base-Backbone interact. energy: -1.269
local terms energy: -369.192983
where:
bonds (distance) C4'-P energy: -76.907
bonds (distance) P-C4' energy: -73.598
flat angles C4'-P-C4' energy: -78.686
flat angles P-C4'-P energy: -42.658
tors. eta vs tors. theta energy: -97.344
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -981.052995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.052995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.701325 (E_RNA)
where:
Base-Base interactions energy: -629.008
where: short stacking energy: -287.147
Base-Backbone interact. energy: -1.018
local terms energy: -351.675463
where:
bonds (distance) C4'-P energy: -69.785
bonds (distance) P-C4' energy: -72.833
flat angles C4'-P-C4' energy: -81.160
flat angles P-C4'-P energy: -42.447
tors. eta vs tors. theta energy: -85.450
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -942.689640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.689640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.873945 (E_RNA)
where:
Base-Base interactions energy: -615.467
where: short stacking energy: -267.881
Base-Backbone interact. energy: 0.786
local terms energy: -328.192867
where:
bonds (distance) C4'-P energy: -70.190
bonds (distance) P-C4' energy: -65.815
flat angles C4'-P-C4' energy: -72.005
flat angles P-C4'-P energy: -44.879
tors. eta vs tors. theta energy: -75.304
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -818.403852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.403852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.975489 (E_RNA)
where:
Base-Base interactions energy: -525.519
where: short stacking energy: -240.599
Base-Backbone interact. energy: -1.126
local terms energy: -292.330538
where:
bonds (distance) C4'-P energy: -60.488
bonds (distance) P-C4' energy: -62.612
flat angles C4'-P-C4' energy: -59.968
flat angles P-C4'-P energy: -47.262
tors. eta vs tors. theta energy: -62.001
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -721.585733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.585733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.102934 (E_RNA)
where:
Base-Base interactions energy: -432.313
where: short stacking energy: -200.055
Base-Backbone interact. energy: -1.919
local terms energy: -287.871043
where:
bonds (distance) C4'-P energy: -66.413
bonds (distance) P-C4' energy: -74.358
flat angles C4'-P-C4' energy: -54.010
flat angles P-C4'-P energy: -42.075
tors. eta vs tors. theta energy: -51.015
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -601.367204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.367204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.874516 (E_RNA)
where:
Base-Base interactions energy: -357.924
where: short stacking energy: -160.748
Base-Backbone interact. energy: -0.050
local terms energy: -244.901019
where:
bonds (distance) C4'-P energy: -54.120
bonds (distance) P-C4' energy: -63.143
flat angles C4'-P-C4' energy: -56.120
flat angles P-C4'-P energy: -32.635
tors. eta vs tors. theta energy: -38.882
Dist. restrs. and SS energy: 1.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -527.237313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.237313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.301306 (E_RNA)
where:
Base-Base interactions energy: -278.844
where: short stacking energy: -151.930
Base-Backbone interact. energy: -1.847
local terms energy: -246.610484
where:
bonds (distance) C4'-P energy: -48.395
bonds (distance) P-C4' energy: -63.651
flat angles C4'-P-C4' energy: -65.919
flat angles P-C4'-P energy: -38.029
tors. eta vs tors. theta energy: -30.616
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -473.969226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.969226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.914455 (E_RNA)
where:
Base-Base interactions energy: -261.924
where: short stacking energy: -150.954
Base-Backbone interact. energy: -0.481
local terms energy: -212.509774
where:
bonds (distance) C4'-P energy: -54.856
bonds (distance) P-C4' energy: -48.128
flat angles C4'-P-C4' energy: -45.763
flat angles P-C4'-P energy: -38.402
tors. eta vs tors. theta energy: -25.361
Dist. restrs. and SS energy: 0.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -461.787744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.787744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.395100 (E_RNA)
where:
Base-Base interactions energy: -259.385
where: short stacking energy: -126.087
Base-Backbone interact. energy: 3.303
local terms energy: -206.312621
where:
bonds (distance) C4'-P energy: -60.399
bonds (distance) P-C4' energy: -61.039
flat angles C4'-P-C4' energy: -47.150
flat angles P-C4'-P energy: -33.018
tors. eta vs tors. theta energy: -4.706
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -410.196336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.196336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.731340 (E_RNA)
where:
Base-Base interactions energy: -227.299
where: short stacking energy: -101.282
Base-Backbone interact. energy: 3.717
local terms energy: -187.149357
where:
bonds (distance) C4'-P energy: -64.296
bonds (distance) P-C4' energy: -44.517
flat angles C4'-P-C4' energy: -46.298
flat angles P-C4'-P energy: -28.589
tors. eta vs tors. theta energy: -3.449
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -1033.238855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.238855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.284313 (E_RNA)
where:
Base-Base interactions energy: -682.856
where: short stacking energy: -297.020
Base-Backbone interact. energy: 1.699
local terms energy: -352.127052
where:
bonds (distance) C4'-P energy: -68.472
bonds (distance) P-C4' energy: -71.884
flat angles C4'-P-C4' energy: -72.137
flat angles P-C4'-P energy: -51.364
tors. eta vs tors. theta energy: -88.270
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -1016.114700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.114700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.756644 (E_RNA)
where:
Base-Base interactions energy: -680.473
where: short stacking energy: -299.128
Base-Backbone interact. energy: -2.365
local terms energy: -333.918764
where:
bonds (distance) C4'-P energy: -59.490
bonds (distance) P-C4' energy: -68.550
flat angles C4'-P-C4' energy: -72.687
flat angles P-C4'-P energy: -41.115
tors. eta vs tors. theta energy: -92.077
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -894.038149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.038149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.177145 (E_RNA)
where:
Base-Base interactions energy: -568.234
where: short stacking energy: -255.682
Base-Backbone interact. energy: -0.540
local terms energy: -325.403480
where:
bonds (distance) C4'-P energy: -70.605
bonds (distance) P-C4' energy: -74.757
flat angles C4'-P-C4' energy: -61.904
flat angles P-C4'-P energy: -47.575
tors. eta vs tors. theta energy: -70.563
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -746.515270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.515270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.906426 (E_RNA)
where:
Base-Base interactions energy: -451.391
where: short stacking energy: -229.883
Base-Backbone interact. energy: -0.795
local terms energy: -294.720792
where:
bonds (distance) C4'-P energy: -64.522
bonds (distance) P-C4' energy: -60.362
flat angles C4'-P-C4' energy: -67.166
flat angles P-C4'-P energy: -44.702
tors. eta vs tors. theta energy: -57.970
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -753.909076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.909076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.963380 (E_RNA)
where:
Base-Base interactions energy: -474.968
where: short stacking energy: -215.458
Base-Backbone interact. energy: 0.055
local terms energy: -279.050459
where:
bonds (distance) C4'-P energy: -52.971
bonds (distance) P-C4' energy: -52.613
flat angles C4'-P-C4' energy: -61.998
flat angles P-C4'-P energy: -47.234
tors. eta vs tors. theta energy: -64.235
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -599.094833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.094833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.467670 (E_RNA)
where:
Base-Base interactions energy: -341.812
where: short stacking energy: -196.242
Base-Backbone interact. energy: -1.874
local terms energy: -255.781466
where:
bonds (distance) C4'-P energy: -65.104
bonds (distance) P-C4' energy: -50.910
flat angles C4'-P-C4' energy: -62.778
flat angles P-C4'-P energy: -32.256
tors. eta vs tors. theta energy: -44.734
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -498.734424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.734424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.195527 (E_RNA)
where:
Base-Base interactions energy: -257.114
where: short stacking energy: -125.097
Base-Backbone interact. energy: -0.869
local terms energy: -241.213306
where:
bonds (distance) C4'-P energy: -51.904
bonds (distance) P-C4' energy: -69.990
flat angles C4'-P-C4' energy: -59.245
flat angles P-C4'-P energy: -39.616
tors. eta vs tors. theta energy: -20.459
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -483.073575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.073575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.283460 (E_RNA)
where:
Base-Base interactions energy: -275.541
where: short stacking energy: -137.875
Base-Backbone interact. energy: -1.247
local terms energy: -206.495706
where:
bonds (distance) C4'-P energy: -37.954
bonds (distance) P-C4' energy: -59.668
flat angles C4'-P-C4' energy: -54.861
flat angles P-C4'-P energy: -31.854
tors. eta vs tors. theta energy: -22.158
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -436.678344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.678344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.358893 (E_RNA)
where:
Base-Base interactions energy: -234.984
where: short stacking energy: -118.386
Base-Backbone interact. energy: -0.227
local terms energy: -202.147786
where:
bonds (distance) C4'-P energy: -46.765
bonds (distance) P-C4' energy: -56.452
flat angles C4'-P-C4' energy: -51.240
flat angles P-C4'-P energy: -41.427
tors. eta vs tors. theta energy: -6.264
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -446.294807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.294807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.645659 (E_RNA)
where:
Base-Base interactions energy: -249.786
where: short stacking energy: -133.853
Base-Backbone interact. energy: -1.127
local terms energy: -195.732062
where:
bonds (distance) C4'-P energy: -44.988
bonds (distance) P-C4' energy: -56.484
flat angles C4'-P-C4' energy: -55.551
flat angles P-C4'-P energy: -35.428
tors. eta vs tors. theta energy: -3.281
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -1041.365590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.365590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.525548 (E_RNA)
where:
Base-Base interactions energy: -689.364
where: short stacking energy: -307.445
Base-Backbone interact. energy: -1.584
local terms energy: -350.577891
where:
bonds (distance) C4'-P energy: -68.777
bonds (distance) P-C4' energy: -65.840
flat angles C4'-P-C4' energy: -71.022
flat angles P-C4'-P energy: -52.054
tors. eta vs tors. theta energy: -92.884
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -1012.463488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.463488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.770742 (E_RNA)
where:
Base-Base interactions energy: -670.784
where: short stacking energy: -285.012
Base-Backbone interact. energy: -1.195
local terms energy: -340.791981
where:
bonds (distance) C4'-P energy: -65.809
bonds (distance) P-C4' energy: -53.603
flat angles C4'-P-C4' energy: -77.520
flat angles P-C4'-P energy: -58.765
tors. eta vs tors. theta energy: -85.095
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -960.144752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.144752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.546041 (E_RNA)
where:
Base-Base interactions energy: -626.212
where: short stacking energy: -284.606
Base-Backbone interact. energy: -1.765
local terms energy: -332.568704
where:
bonds (distance) C4'-P energy: -55.291
bonds (distance) P-C4' energy: -65.893
flat angles C4'-P-C4' energy: -73.449
flat angles P-C4'-P energy: -50.942
tors. eta vs tors. theta energy: -86.994
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 86
Temperature: 1.050000
Total energy: -768.975060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.975060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.102884 (E_RNA)
where:
Base-Base interactions energy: -486.297
where: short stacking energy: -242.888
Base-Backbone interact. energy: 1.728
local terms energy: -284.534005
where:
bonds (distance) C4'-P energy: -59.401
bonds (distance) P-C4' energy: -53.159
flat angles C4'-P-C4' energy: -74.180
flat angles P-C4'-P energy: -37.011
tors. eta vs tors. theta energy: -60.783
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -755.056073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.056073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.213809 (E_RNA)
where:
Base-Base interactions energy: -479.227
where: short stacking energy: -199.437
Base-Backbone interact. energy: -0.651
local terms energy: -275.336425
where:
bonds (distance) C4'-P energy: -70.668
bonds (distance) P-C4' energy: -60.061
flat angles C4'-P-C4' energy: -57.213
flat angles P-C4'-P energy: -36.155
tors. eta vs tors. theta energy: -51.240
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -557.905869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.905869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.168297 (E_RNA)
where:
Base-Base interactions energy: -324.997
where: short stacking energy: -193.379
Base-Backbone interact. energy: 2.488
local terms energy: -235.659565
where:
bonds (distance) C4'-P energy: -58.095
bonds (distance) P-C4' energy: -62.257
flat angles C4'-P-C4' energy: -55.676
flat angles P-C4'-P energy: -23.510
tors. eta vs tors. theta energy: -36.120
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -486.827090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.827090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.109865 (E_RNA)
where:
Base-Base interactions energy: -275.048
where: short stacking energy: -139.095
Base-Backbone interact. energy: -0.173
local terms energy: -211.888757
where:
bonds (distance) C4'-P energy: -53.106
bonds (distance) P-C4' energy: -54.292
flat angles C4'-P-C4' energy: -44.764
flat angles P-C4'-P energy: -40.632
tors. eta vs tors. theta energy: -19.094
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -477.591843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.591843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.708062 (E_RNA)
where:
Base-Base interactions energy: -260.828
where: short stacking energy: -133.103
Base-Backbone interact. energy: 6.445
local terms energy: -223.325035
where:
bonds (distance) C4'-P energy: -65.156
bonds (distance) P-C4' energy: -64.552
flat angles C4'-P-C4' energy: -49.329
flat angles P-C4'-P energy: -36.642
tors. eta vs tors. theta energy: -7.647
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -473.344670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.344670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.736978 (E_RNA)
where:
Base-Base interactions energy: -236.894
where: short stacking energy: -116.807
Base-Backbone interact. energy: 0.385
local terms energy: -237.228436
where:
bonds (distance) C4'-P energy: -57.607
bonds (distance) P-C4' energy: -70.387
flat angles C4'-P-C4' energy: -58.359
flat angles P-C4'-P energy: -32.249
tors. eta vs tors. theta energy: -18.626
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -435.095390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.095390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.341324 (E_RNA)
where:
Base-Base interactions energy: -220.469
where: short stacking energy: -101.995
Base-Backbone interact. energy: 4.726
local terms energy: -219.598653
where:
bonds (distance) C4'-P energy: -66.549
bonds (distance) P-C4' energy: -58.592
flat angles C4'-P-C4' energy: -52.803
flat angles P-C4'-P energy: -29.403
tors. eta vs tors. theta energy: -12.250
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -1026.450097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.450097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.816944 (E_RNA)
where:
Base-Base interactions energy: -669.435
where: short stacking energy: -289.091
Base-Backbone interact. energy: -0.534
local terms energy: -356.847941
where:
bonds (distance) C4'-P energy: -70.093
bonds (distance) P-C4' energy: -70.937
flat angles C4'-P-C4' energy: -74.688
flat angles P-C4'-P energy: -49.082
tors. eta vs tors. theta energy: -92.047
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -1007.051301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.051301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.402228 (E_RNA)
where:
Base-Base interactions energy: -654.567
where: short stacking energy: -291.120
Base-Backbone interact. energy: 1.058
local terms energy: -353.893209
where:
bonds (distance) C4'-P energy: -68.762
bonds (distance) P-C4' energy: -67.529
flat angles C4'-P-C4' energy: -75.924
flat angles P-C4'-P energy: -53.795
tors. eta vs tors. theta energy: -87.884
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -968.621511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.621511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.050414 (E_RNA)
where:
Base-Base interactions energy: -642.781
where: short stacking energy: -279.400
Base-Backbone interact. energy: -1.290
local terms energy: -324.979690
where:
bonds (distance) C4'-P energy: -64.402
bonds (distance) P-C4' energy: -64.770
flat angles C4'-P-C4' energy: -73.402
flat angles P-C4'-P energy: -47.427
tors. eta vs tors. theta energy: -74.979
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -720.232783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.232783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.416824 (E_RNA)
where:
Base-Base interactions energy: -437.833
where: short stacking energy: -218.591
Base-Backbone interact. energy: -0.609
local terms energy: -281.974311
where:
bonds (distance) C4'-P energy: -58.153
bonds (distance) P-C4' energy: -52.126
flat angles C4'-P-C4' energy: -67.015
flat angles P-C4'-P energy: -47.078
tors. eta vs tors. theta energy: -57.602
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -684.848960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.848960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.934209 (E_RNA)
where:
Base-Base interactions energy: -407.825
where: short stacking energy: -200.578
Base-Backbone interact. energy: -1.302
local terms energy: -275.807453
where:
bonds (distance) C4'-P energy: -58.514
bonds (distance) P-C4' energy: -60.568
flat angles C4'-P-C4' energy: -61.015
flat angles P-C4'-P energy: -43.989
tors. eta vs tors. theta energy: -51.721
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -531.660280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.660280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.868358 (E_RNA)
where:
Base-Base interactions energy: -268.990
where: short stacking energy: -148.371
Base-Backbone interact. energy: -1.801
local terms energy: -261.076819
where:
bonds (distance) C4'-P energy: -71.233
bonds (distance) P-C4' energy: -67.593
flat angles C4'-P-C4' energy: -55.983
flat angles P-C4'-P energy: -30.336
tors. eta vs tors. theta energy: -35.931
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -525.762294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.762294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.125114 (E_RNA)
where:
Base-Base interactions energy: -295.386
where: short stacking energy: -150.067
Base-Backbone interact. energy: -0.929
local terms energy: -229.809811
where:
bonds (distance) C4'-P energy: -61.222
bonds (distance) P-C4' energy: -62.306
flat angles C4'-P-C4' energy: -47.101
flat angles P-C4'-P energy: -36.073
tors. eta vs tors. theta energy: -23.107
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -467.404493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.404493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.587067 (E_RNA)
where:
Base-Base interactions energy: -272.917
where: short stacking energy: -121.938
Base-Backbone interact. energy: -1.744
local terms energy: -192.925950
where:
bonds (distance) C4'-P energy: -66.226
bonds (distance) P-C4' energy: -54.696
flat angles C4'-P-C4' energy: -48.847
flat angles P-C4'-P energy: -10.826
tors. eta vs tors. theta energy: -12.331
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -484.869946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.869946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.026145 (E_RNA)
where:
Base-Base interactions energy: -288.055
where: short stacking energy: -143.562
Base-Backbone interact. energy: -1.433
local terms energy: -195.537943
where:
bonds (distance) C4'-P energy: -42.746
bonds (distance) P-C4' energy: -60.651
flat angles C4'-P-C4' energy: -47.157
flat angles P-C4'-P energy: -17.608
tors. eta vs tors. theta energy: -27.375
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -431.455567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.455567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.359759 (E_RNA)
where:
Base-Base interactions energy: -235.798
where: short stacking energy: -97.841
Base-Backbone interact. energy: -2.510
local terms energy: -194.052114
where:
bonds (distance) C4'-P energy: -50.408
bonds (distance) P-C4' energy: -63.711
flat angles C4'-P-C4' energy: -50.926
flat angles P-C4'-P energy: -21.138
tors. eta vs tors. theta energy: -7.869
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -1013.735415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.735415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.022079 (E_RNA)
where:
Base-Base interactions energy: -669.489
where: short stacking energy: -307.810
Base-Backbone interact. energy: -1.065
local terms energy: -343.468625
where:
bonds (distance) C4'-P energy: -62.466
bonds (distance) P-C4' energy: -62.732
flat angles C4'-P-C4' energy: -75.139
flat angles P-C4'-P energy: -47.399
tors. eta vs tors. theta energy: -95.733
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -1023.131327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.131327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.414416 (E_RNA)
where:
Base-Base interactions energy: -643.161
where: short stacking energy: -312.353
Base-Backbone interact. energy: -1.553
local terms energy: -378.701158
where:
bonds (distance) C4'-P energy: -69.831
bonds (distance) P-C4' energy: -78.549
flat angles C4'-P-C4' energy: -71.128
flat angles P-C4'-P energy: -56.545
tors. eta vs tors. theta energy: -102.648
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -959.608700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.608700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.723369 (E_RNA)
where:
Base-Base interactions energy: -647.220
where: short stacking energy: -280.271
Base-Backbone interact. energy: -2.450
local terms energy: -311.053975
where:
bonds (distance) C4'-P energy: -61.637
bonds (distance) P-C4' energy: -67.270
flat angles C4'-P-C4' energy: -69.134
flat angles P-C4'-P energy: -38.079
tors. eta vs tors. theta energy: -74.933
Dist. restrs. and SS energy: 1.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -767.625412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.625412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.763098 (E_RNA)
where:
Base-Base interactions energy: -445.134
where: short stacking energy: -225.781
Base-Backbone interact. energy: 0.379
local terms energy: -323.007945
where:
bonds (distance) C4'-P energy: -67.368
bonds (distance) P-C4' energy: -68.681
flat angles C4'-P-C4' energy: -70.367
flat angles P-C4'-P energy: -54.909
tors. eta vs tors. theta energy: -61.683
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -769.215747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.215747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.453322 (E_RNA)
where:
Base-Base interactions energy: -490.430
where: short stacking energy: -232.193
Base-Backbone interact. energy: -1.010
local terms energy: -278.013150
where:
bonds (distance) C4'-P energy: -53.111
bonds (distance) P-C4' energy: -57.886
flat angles C4'-P-C4' energy: -64.830
flat angles P-C4'-P energy: -48.037
tors. eta vs tors. theta energy: -54.150
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -538.181690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.181690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.850747 (E_RNA)
where:
Base-Base interactions energy: -291.384
where: short stacking energy: -147.997
Base-Backbone interact. energy: -2.417
local terms energy: -245.049557
where:
bonds (distance) C4'-P energy: -67.720
bonds (distance) P-C4' energy: -66.896
flat angles C4'-P-C4' energy: -51.614
flat angles P-C4'-P energy: -34.334
tors. eta vs tors. theta energy: -24.485
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -495.900969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.900969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.316603 (E_RNA)
where:
Base-Base interactions energy: -276.658
where: short stacking energy: -150.325
Base-Backbone interact. energy: -0.235
local terms energy: -219.424412
where:
bonds (distance) C4'-P energy: -57.020
bonds (distance) P-C4' energy: -67.762
flat angles C4'-P-C4' energy: -47.021
flat angles P-C4'-P energy: -31.100
tors. eta vs tors. theta energy: -16.521
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -452.833493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.833493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.873518 (E_RNA)
where:
Base-Base interactions energy: -263.335
where: short stacking energy: -121.231
Base-Backbone interact. energy: -0.166
local terms energy: -189.372955
where:
bonds (distance) C4'-P energy: -44.435
bonds (distance) P-C4' energy: -45.393
flat angles C4'-P-C4' energy: -55.974
flat angles P-C4'-P energy: -37.532
tors. eta vs tors. theta energy: -6.039
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -475.384207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.384207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.567754 (E_RNA)
where:
Base-Base interactions energy: -279.183
where: short stacking energy: -135.673
Base-Backbone interact. energy: -0.042
local terms energy: -196.342009
where:
bonds (distance) C4'-P energy: -45.690
bonds (distance) P-C4' energy: -53.319
flat angles C4'-P-C4' energy: -43.566
flat angles P-C4'-P energy: -42.766
tors. eta vs tors. theta energy: -11.000
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -427.925547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.925547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.327691 (E_RNA)
where:
Base-Base interactions energy: -215.722
where: short stacking energy: -100.767
Base-Backbone interact. energy: 1.857
local terms energy: -214.462397
where:
bonds (distance) C4'-P energy: -57.155
bonds (distance) P-C4' energy: -62.302
flat angles C4'-P-C4' energy: -59.856
flat angles P-C4'-P energy: -33.034
tors. eta vs tors. theta energy: -2.116
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -1042.311066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.311066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.532881 (E_RNA)
where:
Base-Base interactions energy: -685.712
where: short stacking energy: -298.890
Base-Backbone interact. energy: -1.551
local terms energy: -355.269519
where:
bonds (distance) C4'-P energy: -61.421
bonds (distance) P-C4' energy: -64.868
flat angles C4'-P-C4' energy: -77.853
flat angles P-C4'-P energy: -56.125
tors. eta vs tors. theta energy: -95.002
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -1039.718839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.718839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.868956 (E_RNA)
where:
Base-Base interactions energy: -684.884
where: short stacking energy: -313.636
Base-Backbone interact. energy: 0.256
local terms energy: -355.241630
where:
bonds (distance) C4'-P energy: -64.821
bonds (distance) P-C4' energy: -72.019
flat angles C4'-P-C4' energy: -76.493
flat angles P-C4'-P energy: -50.565
tors. eta vs tors. theta energy: -91.343
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -967.341615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.341615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.399938 (E_RNA)
where:
Base-Base interactions energy: -651.875
where: short stacking energy: -299.855
Base-Backbone interact. energy: 1.926
local terms energy: -317.451269
where:
bonds (distance) C4'-P energy: -62.105
bonds (distance) P-C4' energy: -68.578
flat angles C4'-P-C4' energy: -67.135
flat angles P-C4'-P energy: -43.382
tors. eta vs tors. theta energy: -76.251
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -725.707891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.707891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.985605 (E_RNA)
where:
Base-Base interactions energy: -430.591
where: short stacking energy: -213.193
Base-Backbone interact. energy: 0.103
local terms energy: -295.497425
where:
bonds (distance) C4'-P energy: -60.001
bonds (distance) P-C4' energy: -63.138
flat angles C4'-P-C4' energy: -72.710
flat angles P-C4'-P energy: -46.434
tors. eta vs tors. theta energy: -53.214
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -754.618623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.618623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.892672 (E_RNA)
where:
Base-Base interactions energy: -482.739
where: short stacking energy: -200.354
Base-Backbone interact. energy: 0.346
local terms energy: -272.499748
where:
bonds (distance) C4'-P energy: -52.597
bonds (distance) P-C4' energy: -61.356
flat angles C4'-P-C4' energy: -58.356
flat angles P-C4'-P energy: -50.179
tors. eta vs tors. theta energy: -50.012
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -561.628550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.628550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.916011 (E_RNA)
where:
Base-Base interactions energy: -330.963
where: short stacking energy: -180.543
Base-Backbone interact. energy: -3.305
local terms energy: -227.647852
where:
bonds (distance) C4'-P energy: -60.373
bonds (distance) P-C4' energy: -53.700
flat angles C4'-P-C4' energy: -61.894
flat angles P-C4'-P energy: -22.999
tors. eta vs tors. theta energy: -28.682
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -493.637856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.637856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.265934 (E_RNA)
where:
Base-Base interactions energy: -242.740
where: short stacking energy: -135.043
Base-Backbone interact. energy: -1.843
local terms energy: -249.683098
where:
bonds (distance) C4'-P energy: -59.423
bonds (distance) P-C4' energy: -63.869
flat angles C4'-P-C4' energy: -59.552
flat angles P-C4'-P energy: -43.817
tors. eta vs tors. theta energy: -23.022
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -506.995934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.995934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.513044 (E_RNA)
where:
Base-Base interactions energy: -292.249
where: short stacking energy: -163.512
Base-Backbone interact. energy: 2.122
local terms energy: -217.386267
where:
bonds (distance) C4'-P energy: -51.545
bonds (distance) P-C4' energy: -48.637
flat angles C4'-P-C4' energy: -58.256
flat angles P-C4'-P energy: -33.060
tors. eta vs tors. theta energy: -25.888
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -449.972887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.972887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.073651 (E_RNA)
where:
Base-Base interactions energy: -213.341
where: short stacking energy: -100.263
Base-Backbone interact. energy: 0.074
local terms energy: -236.806555
where:
bonds (distance) C4'-P energy: -55.058
bonds (distance) P-C4' energy: -60.611
flat angles C4'-P-C4' energy: -55.873
flat angles P-C4'-P energy: -47.174
tors. eta vs tors. theta energy: -18.091
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -427.855653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.855653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.169340 (E_RNA)
where:
Base-Base interactions energy: -241.303
where: short stacking energy: -118.404
Base-Backbone interact. energy: 0.606
local terms energy: -187.471760
where:
bonds (distance) C4'-P energy: -55.993
bonds (distance) P-C4' energy: -65.909
flat angles C4'-P-C4' energy: -33.519
flat angles P-C4'-P energy: -34.105
tors. eta vs tors. theta energy: 2.055
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -1057.940852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.940852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.382033 (E_RNA)
where:
Base-Base interactions energy: -676.390
where: short stacking energy: -314.837
Base-Backbone interact. energy: -1.228
local terms energy: -380.763599
where:
bonds (distance) C4'-P energy: -71.300
bonds (distance) P-C4' energy: -77.190
flat angles C4'-P-C4' energy: -75.357
flat angles P-C4'-P energy: -46.047
tors. eta vs tors. theta energy: -110.869
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -1029.592322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.592322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.022562 (E_RNA)
where:
Base-Base interactions energy: -663.863
where: short stacking energy: -294.467
Base-Backbone interact. energy: 1.596
local terms energy: -367.755255
where:
bonds (distance) C4'-P energy: -74.207
bonds (distance) P-C4' energy: -76.381
flat angles C4'-P-C4' energy: -75.902
flat angles P-C4'-P energy: -43.988
tors. eta vs tors. theta energy: -97.277
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -943.025408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.025408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.409194 (E_RNA)
where:
Base-Base interactions energy: -633.658
where: short stacking energy: -263.891
Base-Backbone interact. energy: -1.883
local terms energy: -307.867999
where:
bonds (distance) C4'-P energy: -66.192
bonds (distance) P-C4' energy: -52.080
flat angles C4'-P-C4' energy: -79.154
flat angles P-C4'-P energy: -41.576
tors. eta vs tors. theta energy: -68.866
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -715.241152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.241152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.316020 (E_RNA)
where:
Base-Base interactions energy: -418.397
where: short stacking energy: -213.015
Base-Backbone interact. energy: 0.550
local terms energy: -297.468977
where:
bonds (distance) C4'-P energy: -63.011
bonds (distance) P-C4' energy: -59.562
flat angles C4'-P-C4' energy: -78.754
flat angles P-C4'-P energy: -51.259
tors. eta vs tors. theta energy: -44.884
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -708.845109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.845109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.970578 (E_RNA)
where:
Base-Base interactions energy: -417.288
where: short stacking energy: -190.896
Base-Backbone interact. energy: -0.744
local terms energy: -290.938721
where:
bonds (distance) C4'-P energy: -71.372
bonds (distance) P-C4' energy: -64.948
flat angles C4'-P-C4' energy: -69.549
flat angles P-C4'-P energy: -39.002
tors. eta vs tors. theta energy: -46.067
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -547.620488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.620488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.510855 (E_RNA)
where:
Base-Base interactions energy: -288.802
where: short stacking energy: -153.032
Base-Backbone interact. energy: -1.462
local terms energy: -258.246614
where:
bonds (distance) C4'-P energy: -60.811
bonds (distance) P-C4' energy: -66.022
flat angles C4'-P-C4' energy: -65.147
flat angles P-C4'-P energy: -28.393
tors. eta vs tors. theta energy: -37.874
Dist. restrs. and SS energy: 0.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -522.240976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.240976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.480719 (E_RNA)
where:
Base-Base interactions energy: -275.025
where: short stacking energy: -148.399
Base-Backbone interact. energy: 4.422
local terms energy: -251.877450
where:
bonds (distance) C4'-P energy: -53.659
bonds (distance) P-C4' energy: -68.538
flat angles C4'-P-C4' energy: -52.664
flat angles P-C4'-P energy: -49.112
tors. eta vs tors. theta energy: -27.905
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -491.666313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.666313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.269348 (E_RNA)
where:
Base-Base interactions energy: -271.093
where: short stacking energy: -125.956
Base-Backbone interact. energy: -0.192
local terms energy: -220.984266
where:
bonds (distance) C4'-P energy: -48.319
bonds (distance) P-C4' energy: -62.678
flat angles C4'-P-C4' energy: -52.651
flat angles P-C4'-P energy: -35.659
tors. eta vs tors. theta energy: -21.678
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -417.106216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.106216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.204218 (E_RNA)
where:
Base-Base interactions energy: -200.702
where: short stacking energy: -84.266
Base-Backbone interact. energy: 3.720
local terms energy: -220.221412
where:
bonds (distance) C4'-P energy: -65.551
bonds (distance) P-C4' energy: -62.732
flat angles C4'-P-C4' energy: -55.761
flat angles P-C4'-P energy: -41.967
tors. eta vs tors. theta energy: 5.790
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -406.327875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.327875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.749169 (E_RNA)
where:
Base-Base interactions energy: -205.521
where: short stacking energy: -91.021
Base-Backbone interact. energy: -0.014
local terms energy: -201.214126
where:
bonds (distance) C4'-P energy: -70.170
bonds (distance) P-C4' energy: -54.667
flat angles C4'-P-C4' energy: -48.595
flat angles P-C4'-P energy: -26.805
tors. eta vs tors. theta energy: -0.976
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -1033.252079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.252079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.996803 (E_RNA)
where:
Base-Base interactions energy: -667.973
where: short stacking energy: -300.422
Base-Backbone interact. energy: -2.873
local terms energy: -363.151277
where:
bonds (distance) C4'-P energy: -73.667
bonds (distance) P-C4' energy: -64.964
flat angles C4'-P-C4' energy: -74.978
flat angles P-C4'-P energy: -54.696
tors. eta vs tors. theta energy: -94.846
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -1016.271638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.271638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.439460 (E_RNA)
where:
Base-Base interactions energy: -666.541
where: short stacking energy: -301.538
Base-Backbone interact. energy: -2.061
local terms energy: -347.838094
where:
bonds (distance) C4'-P energy: -58.601
bonds (distance) P-C4' energy: -75.094
flat angles C4'-P-C4' energy: -73.207
flat angles P-C4'-P energy: -44.622
tors. eta vs tors. theta energy: -96.315
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -957.071677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.071677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.404979 (E_RNA)
where:
Base-Base interactions energy: -614.516
where: short stacking energy: -280.612
Base-Backbone interact. energy: -1.650
local terms energy: -341.238771
where:
bonds (distance) C4'-P energy: -66.966
bonds (distance) P-C4' energy: -59.019
flat angles C4'-P-C4' energy: -75.289
flat angles P-C4'-P energy: -54.191
tors. eta vs tors. theta energy: -85.774
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -717.747863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.747863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.922664 (E_RNA)
where:
Base-Base interactions energy: -413.395
where: short stacking energy: -220.377
Base-Backbone interact. energy: 1.647
local terms energy: -306.174490
where:
bonds (distance) C4'-P energy: -66.280
bonds (distance) P-C4' energy: -68.799
flat angles C4'-P-C4' energy: -71.448
flat angles P-C4'-P energy: -38.720
tors. eta vs tors. theta energy: -60.927
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -678.373347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.373347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.406343 (E_RNA)
where:
Base-Base interactions energy: -415.810
where: short stacking energy: -199.598
Base-Backbone interact. energy: 1.184
local terms energy: -263.780691
where:
bonds (distance) C4'-P energy: -51.867
bonds (distance) P-C4' energy: -68.707
flat angles C4'-P-C4' energy: -55.923
flat angles P-C4'-P energy: -35.961
tors. eta vs tors. theta energy: -51.322
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -541.369846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.369846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.409654 (E_RNA)
where:
Base-Base interactions energy: -300.085
where: short stacking energy: -140.225
Base-Backbone interact. energy: -1.211
local terms energy: -240.113579
where:
bonds (distance) C4'-P energy: -64.656
bonds (distance) P-C4' energy: -65.941
flat angles C4'-P-C4' energy: -56.623
flat angles P-C4'-P energy: -37.402
tors. eta vs tors. theta energy: -15.491
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -514.874820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.874820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.234672 (E_RNA)
where:
Base-Base interactions energy: -277.635
where: short stacking energy: -169.216
Base-Backbone interact. energy: -0.186
local terms energy: -237.413269
where:
bonds (distance) C4'-P energy: -56.538
bonds (distance) P-C4' energy: -57.137
flat angles C4'-P-C4' energy: -67.074
flat angles P-C4'-P energy: -29.252
tors. eta vs tors. theta energy: -27.412
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -467.834961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.834961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.062314 (E_RNA)
where:
Base-Base interactions energy: -250.386
where: short stacking energy: -129.926
Base-Backbone interact. energy: -1.849
local terms energy: -216.827378
where:
bonds (distance) C4'-P energy: -51.699
bonds (distance) P-C4' energy: -58.180
flat angles C4'-P-C4' energy: -53.775
flat angles P-C4'-P energy: -29.983
tors. eta vs tors. theta energy: -23.190
Dist. restrs. and SS energy: 1.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -432.538713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.538713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.932969 (E_RNA)
where:
Base-Base interactions energy: -255.061
where: short stacking energy: -142.031
Base-Backbone interact. energy: 0.870
local terms energy: -178.742776
where:
bonds (distance) C4'-P energy: -54.742
bonds (distance) P-C4' energy: -55.847
flat angles C4'-P-C4' energy: -55.587
flat angles P-C4'-P energy: -12.062
tors. eta vs tors. theta energy: -0.504
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -362.299209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.299209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.229523 (E_RNA)
where:
Base-Base interactions energy: -173.947
where: short stacking energy: -96.541
Base-Backbone interact. energy: 1.180
local terms energy: -194.462562
where:
bonds (distance) C4'-P energy: -61.354
bonds (distance) P-C4' energy: -58.460
flat angles C4'-P-C4' energy: -53.669
flat angles P-C4'-P energy: -25.465
tors. eta vs tors. theta energy: 4.485
Dist. restrs. and SS energy: 4.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -1040.587496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.587496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.900494 (E_RNA)
where:
Base-Base interactions energy: -698.994
where: short stacking energy: -309.815
Base-Backbone interact. energy: -2.840
local terms energy: -339.066263
where:
bonds (distance) C4'-P energy: -63.579
bonds (distance) P-C4' energy: -62.155
flat angles C4'-P-C4' energy: -68.006
flat angles P-C4'-P energy: -45.906
tors. eta vs tors. theta energy: -99.420
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -1015.234589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.234589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.323717 (E_RNA)
where:
Base-Base interactions energy: -654.169
where: short stacking energy: -296.755
Base-Backbone interact. energy: -2.717
local terms energy: -358.437015
where:
bonds (distance) C4'-P energy: -62.434
bonds (distance) P-C4' energy: -69.798
flat angles C4'-P-C4' energy: -76.163
flat angles P-C4'-P energy: -52.089
tors. eta vs tors. theta energy: -97.953
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -981.873496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.873496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.037755 (E_RNA)
where:
Base-Base interactions energy: -644.326
where: short stacking energy: -274.645
Base-Backbone interact. energy: -0.360
local terms energy: -337.351877
where:
bonds (distance) C4'-P energy: -58.460
bonds (distance) P-C4' energy: -66.846
flat angles C4'-P-C4' energy: -74.844
flat angles P-C4'-P energy: -46.351
tors. eta vs tors. theta energy: -90.852
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -722.213924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.213924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.767631 (E_RNA)
where:
Base-Base interactions energy: -431.564
where: short stacking energy: -200.454
Base-Backbone interact. energy: -0.331
local terms energy: -290.872873
where:
bonds (distance) C4'-P energy: -70.197
bonds (distance) P-C4' energy: -62.224
flat angles C4'-P-C4' energy: -62.267
flat angles P-C4'-P energy: -47.619
tors. eta vs tors. theta energy: -48.566
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -711.233157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.233157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.402079 (E_RNA)
where:
Base-Base interactions energy: -429.406
where: short stacking energy: -209.650
Base-Backbone interact. energy: -1.960
local terms energy: -280.035595
where:
bonds (distance) C4'-P energy: -54.148
bonds (distance) P-C4' energy: -61.380
flat angles C4'-P-C4' energy: -71.014
flat angles P-C4'-P energy: -38.422
tors. eta vs tors. theta energy: -55.072
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -541.551369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.551369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.931430 (E_RNA)
where:
Base-Base interactions energy: -287.477
where: short stacking energy: -147.326
Base-Backbone interact. energy: 1.647
local terms energy: -256.102288
where:
bonds (distance) C4'-P energy: -66.722
bonds (distance) P-C4' energy: -66.652
flat angles C4'-P-C4' energy: -52.773
flat angles P-C4'-P energy: -42.625
tors. eta vs tors. theta energy: -27.330
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -522.011783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.011783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.143649 (E_RNA)
where:
Base-Base interactions energy: -281.891
where: short stacking energy: -142.711
Base-Backbone interact. energy: -3.463
local terms energy: -236.789602
where:
bonds (distance) C4'-P energy: -52.366
bonds (distance) P-C4' energy: -63.795
flat angles C4'-P-C4' energy: -60.403
flat angles P-C4'-P energy: -42.864
tors. eta vs tors. theta energy: -17.362
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -459.979615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.979615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.176272 (E_RNA)
where:
Base-Base interactions energy: -247.520
where: short stacking energy: -113.085
Base-Backbone interact. energy: -3.789
local terms energy: -208.866992
where:
bonds (distance) C4'-P energy: -60.078
bonds (distance) P-C4' energy: -55.213
flat angles C4'-P-C4' energy: -63.135
flat angles P-C4'-P energy: -33.233
tors. eta vs tors. theta energy: 2.792
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -424.690441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.690441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.018369 (E_RNA)
where:
Base-Base interactions energy: -233.395
where: short stacking energy: -112.004
Base-Backbone interact. energy: 0.058
local terms energy: -191.681357
where:
bonds (distance) C4'-P energy: -53.111
bonds (distance) P-C4' energy: -58.182
flat angles C4'-P-C4' energy: -55.126
flat angles P-C4'-P energy: -22.115
tors. eta vs tors. theta energy: -3.147
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -380.749333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.749333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.243013 (E_RNA)
where:
Base-Base interactions energy: -195.847
where: short stacking energy: -92.355
Base-Backbone interact. energy: -0.104
local terms energy: -188.292418
where:
bonds (distance) C4'-P energy: -46.941
bonds (distance) P-C4' energy: -50.081
flat angles C4'-P-C4' energy: -56.863
flat angles P-C4'-P energy: -46.637
tors. eta vs tors. theta energy: 12.229
Dist. restrs. and SS energy: 3.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -1059.697821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.697821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.744925 (E_RNA)
where:
Base-Base interactions energy: -694.770
where: short stacking energy: -316.785
Base-Backbone interact. energy: -1.923
local terms energy: -363.052273
where:
bonds (distance) C4'-P energy: -68.962
bonds (distance) P-C4' energy: -69.937
flat angles C4'-P-C4' energy: -70.913
flat angles P-C4'-P energy: -44.393
tors. eta vs tors. theta energy: -108.848
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -1003.722528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.722528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.854472 (E_RNA)
where:
Base-Base interactions energy: -637.782
where: short stacking energy: -297.174
Base-Backbone interact. energy: -1.691
local terms energy: -364.381364
where:
bonds (distance) C4'-P energy: -69.089
bonds (distance) P-C4' energy: -76.294
flat angles C4'-P-C4' energy: -77.774
flat angles P-C4'-P energy: -47.459
tors. eta vs tors. theta energy: -93.765
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -922.724672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.724672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.431165 (E_RNA)
where:
Base-Base interactions energy: -592.712
where: short stacking energy: -261.726
Base-Backbone interact. energy: -1.640
local terms energy: -329.079737
where:
bonds (distance) C4'-P energy: -56.335
bonds (distance) P-C4' energy: -74.968
flat angles C4'-P-C4' energy: -61.759
flat angles P-C4'-P energy: -56.112
tors. eta vs tors. theta energy: -79.906
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -768.562577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.562577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.726761 (E_RNA)
where:
Base-Base interactions energy: -473.866
where: short stacking energy: -226.809
Base-Backbone interact. energy: 1.249
local terms energy: -296.109635
where:
bonds (distance) C4'-P energy: -56.199
bonds (distance) P-C4' energy: -67.502
flat angles C4'-P-C4' energy: -71.639
flat angles P-C4'-P energy: -40.815
tors. eta vs tors. theta energy: -59.954
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -738.339109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.339109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.377840 (E_RNA)
where:
Base-Base interactions energy: -447.533
where: short stacking energy: -217.645
Base-Backbone interact. energy: 0.736
local terms energy: -291.580509
where:
bonds (distance) C4'-P energy: -60.755
bonds (distance) P-C4' energy: -62.619
flat angles C4'-P-C4' energy: -71.450
flat angles P-C4'-P energy: -43.365
tors. eta vs tors. theta energy: -53.392
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -561.965957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.965957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.172523 (E_RNA)
where:
Base-Base interactions energy: -299.330
where: short stacking energy: -155.472
Base-Backbone interact. energy: -1.305
local terms energy: -261.538299
where:
bonds (distance) C4'-P energy: -61.253
bonds (distance) P-C4' energy: -63.705
flat angles C4'-P-C4' energy: -64.382
flat angles P-C4'-P energy: -38.073
tors. eta vs tors. theta energy: -34.126
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -519.148416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.148416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.358935 (E_RNA)
where:
Base-Base interactions energy: -282.990
where: short stacking energy: -141.869
Base-Backbone interact. energy: -1.804
local terms energy: -234.564724
where:
bonds (distance) C4'-P energy: -56.679
bonds (distance) P-C4' energy: -62.863
flat angles C4'-P-C4' energy: -64.595
flat angles P-C4'-P energy: -40.818
tors. eta vs tors. theta energy: -9.610
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -486.204314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.204314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.130377 (E_RNA)
where:
Base-Base interactions energy: -272.305
where: short stacking energy: -142.435
Base-Backbone interact. energy: -1.738
local terms energy: -213.087800
where:
bonds (distance) C4'-P energy: -54.704
bonds (distance) P-C4' energy: -57.174
flat angles C4'-P-C4' energy: -44.379
flat angles P-C4'-P energy: -39.013
tors. eta vs tors. theta energy: -17.818
Dist. restrs. and SS energy: 0.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -455.962583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.962583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.633255 (E_RNA)
where:
Base-Base interactions energy: -241.493
where: short stacking energy: -103.640
Base-Backbone interact. energy: -0.741
local terms energy: -214.398809
where:
bonds (distance) C4'-P energy: -56.822
bonds (distance) P-C4' energy: -55.654
flat angles C4'-P-C4' energy: -63.331
flat angles P-C4'-P energy: -25.531
tors. eta vs tors. theta energy: -13.061
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -365.383364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.383364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.097883 (E_RNA)
where:
Base-Base interactions energy: -194.070
where: short stacking energy: -90.964
Base-Backbone interact. energy: 5.955
local terms energy: -180.982186
where:
bonds (distance) C4'-P energy: -56.021
bonds (distance) P-C4' energy: -56.427
flat angles C4'-P-C4' energy: -46.102
flat angles P-C4'-P energy: -36.424
tors. eta vs tors. theta energy: 13.991
Dist. restrs. and SS energy: 3.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -1018.620593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.620593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.651765 (E_RNA)
where:
Base-Base interactions energy: -660.376
where: short stacking energy: -306.521
Base-Backbone interact. energy: 3.858
local terms energy: -362.134021
where:
bonds (distance) C4'-P energy: -74.207
bonds (distance) P-C4' energy: -61.672
flat angles C4'-P-C4' energy: -69.491
flat angles P-C4'-P energy: -60.124
tors. eta vs tors. theta energy: -96.639
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -992.655384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.655384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.788914 (E_RNA)
where:
Base-Base interactions energy: -634.117
where: short stacking energy: -272.954
Base-Backbone interact. energy: -2.500
local terms energy: -356.171520
where:
bonds (distance) C4'-P energy: -63.722
bonds (distance) P-C4' energy: -82.389
flat angles C4'-P-C4' energy: -69.887
flat angles P-C4'-P energy: -46.857
tors. eta vs tors. theta energy: -93.317
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -924.895390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.895390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.053552 (E_RNA)
where:
Base-Base interactions energy: -612.539
where: short stacking energy: -265.858
Base-Backbone interact. energy: -1.138
local terms energy: -311.376724
where:
bonds (distance) C4'-P energy: -64.105
bonds (distance) P-C4' energy: -55.183
flat angles C4'-P-C4' energy: -76.390
flat angles P-C4'-P energy: -38.705
tors. eta vs tors. theta energy: -76.994
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 94
Temperature: 1.050000
Total energy: -824.943523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.943523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.339303 (E_RNA)
where:
Base-Base interactions energy: -500.802
where: short stacking energy: -218.171
Base-Backbone interact. energy: -0.259
local terms energy: -324.277934
where:
bonds (distance) C4'-P energy: -71.879
bonds (distance) P-C4' energy: -68.533
flat angles C4'-P-C4' energy: -70.956
flat angles P-C4'-P energy: -53.229
tors. eta vs tors. theta energy: -59.682
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -736.970092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.970092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.205162 (E_RNA)
where:
Base-Base interactions energy: -470.220
where: short stacking energy: -205.124
Base-Backbone interact. energy: -1.370
local terms energy: -265.614596
where:
bonds (distance) C4'-P energy: -61.459
bonds (distance) P-C4' energy: -58.459
flat angles C4'-P-C4' energy: -62.535
flat angles P-C4'-P energy: -36.184
tors. eta vs tors. theta energy: -46.978
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -554.281503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.281503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.459122 (E_RNA)
where:
Base-Base interactions energy: -303.451
where: short stacking energy: -137.195
Base-Backbone interact. energy: 3.524
local terms energy: -254.532791
where:
bonds (distance) C4'-P energy: -61.725
bonds (distance) P-C4' energy: -63.067
flat angles C4'-P-C4' energy: -59.749
flat angles P-C4'-P energy: -47.811
tors. eta vs tors. theta energy: -22.181
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -519.716559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.716559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.096006 (E_RNA)
where:
Base-Base interactions energy: -279.795
where: short stacking energy: -140.553
Base-Backbone interact. energy: -1.331
local terms energy: -238.969735
where:
bonds (distance) C4'-P energy: -66.648
bonds (distance) P-C4' energy: -61.750
flat angles C4'-P-C4' energy: -49.566
flat angles P-C4'-P energy: -43.448
tors. eta vs tors. theta energy: -17.557
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -469.703403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.703403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.532030 (E_RNA)
where:
Base-Base interactions energy: -260.201
where: short stacking energy: -138.238
Base-Backbone interact. energy: 1.762
local terms energy: -212.093033
where:
bonds (distance) C4'-P energy: -46.990
bonds (distance) P-C4' energy: -62.048
flat angles C4'-P-C4' energy: -61.046
flat angles P-C4'-P energy: -22.022
tors. eta vs tors. theta energy: -19.987
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -466.751566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.751566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.859062 (E_RNA)
where:
Base-Base interactions energy: -245.161
where: short stacking energy: -106.892
Base-Backbone interact. energy: -0.468
local terms energy: -222.229561
where:
bonds (distance) C4'-P energy: -60.362
bonds (distance) P-C4' energy: -61.980
flat angles C4'-P-C4' energy: -54.179
flat angles P-C4'-P energy: -43.593
tors. eta vs tors. theta energy: -2.116
Dist. restrs. and SS energy: 1.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -378.540525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.540525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.076057 (E_RNA)
where:
Base-Base interactions energy: -184.989
where: short stacking energy: -86.561
Base-Backbone interact. energy: 0.112
local terms energy: -194.199709
where:
bonds (distance) C4'-P energy: -52.564
bonds (distance) P-C4' energy: -61.272
flat angles C4'-P-C4' energy: -54.714
flat angles P-C4'-P energy: -27.959
tors. eta vs tors. theta energy: 2.308
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -1036.674551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.674551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.460208 (E_RNA)
where:
Base-Base interactions energy: -670.521
where: short stacking energy: -315.268
Base-Backbone interact. energy: -1.637
local terms energy: -365.301965
where:
bonds (distance) C4'-P energy: -71.662
bonds (distance) P-C4' energy: -69.116
flat angles C4'-P-C4' energy: -79.231
flat angles P-C4'-P energy: -47.911
tors. eta vs tors. theta energy: -97.383
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -1018.465622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.465622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.611738 (E_RNA)
where:
Base-Base interactions energy: -649.375
where: short stacking energy: -287.530
Base-Backbone interact. energy: -1.293
local terms energy: -367.943843
where:
bonds (distance) C4'-P energy: -66.853
bonds (distance) P-C4' energy: -70.697
flat angles C4'-P-C4' energy: -80.005
flat angles P-C4'-P energy: -59.100
tors. eta vs tors. theta energy: -91.288
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -920.898172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.898172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.254280 (E_RNA)
where:
Base-Base interactions energy: -610.035
where: short stacking energy: -269.481
Base-Backbone interact. energy: 2.085
local terms energy: -313.304111
where:
bonds (distance) C4'-P energy: -65.121
bonds (distance) P-C4' energy: -65.279
flat angles C4'-P-C4' energy: -59.368
flat angles P-C4'-P energy: -48.252
tors. eta vs tors. theta energy: -75.285
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -833.405209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.405209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.426618 (E_RNA)
where:
Base-Base interactions energy: -540.344
where: short stacking energy: -232.611
Base-Backbone interact. energy: -0.768
local terms energy: -292.315190
where:
bonds (distance) C4'-P energy: -47.306
bonds (distance) P-C4' energy: -73.605
flat angles C4'-P-C4' energy: -77.416
flat angles P-C4'-P energy: -40.135
tors. eta vs tors. theta energy: -53.853
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -749.124016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.124016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.523200 (E_RNA)
where:
Base-Base interactions energy: -450.730
where: short stacking energy: -217.992
Base-Backbone interact. energy: -0.491
local terms energy: -298.302452
where:
bonds (distance) C4'-P energy: -71.756
bonds (distance) P-C4' energy: -69.694
flat angles C4'-P-C4' energy: -62.123
flat angles P-C4'-P energy: -37.950
tors. eta vs tors. theta energy: -56.780
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -556.627676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.627676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.109964 (E_RNA)
where:
Base-Base interactions energy: -300.732
where: short stacking energy: -158.824
Base-Backbone interact. energy: -1.180
local terms energy: -255.198639
where:
bonds (distance) C4'-P energy: -71.376
bonds (distance) P-C4' energy: -70.134
flat angles C4'-P-C4' energy: -45.673
flat angles P-C4'-P energy: -39.168
tors. eta vs tors. theta energy: -28.848
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -537.104490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.104490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.271245 (E_RNA)
where:
Base-Base interactions energy: -305.284
where: short stacking energy: -149.850
Base-Backbone interact. energy: 0.070
local terms energy: -232.057124
where:
bonds (distance) C4'-P energy: -56.872
bonds (distance) P-C4' energy: -62.465
flat angles C4'-P-C4' energy: -59.261
flat angles P-C4'-P energy: -30.512
tors. eta vs tors. theta energy: -22.947
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -475.513802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.513802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.729892 (E_RNA)
where:
Base-Base interactions energy: -240.799
where: short stacking energy: -136.348
Base-Backbone interact. energy: 1.676
local terms energy: -236.607201
where:
bonds (distance) C4'-P energy: -56.196
bonds (distance) P-C4' energy: -64.199
flat angles C4'-P-C4' energy: -64.283
flat angles P-C4'-P energy: -36.622
tors. eta vs tors. theta energy: -15.307
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -444.601499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.601499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.154067 (E_RNA)
where:
Base-Base interactions energy: -259.759
where: short stacking energy: -125.552
Base-Backbone interact. energy: -1.566
local terms energy: -183.829290
where:
bonds (distance) C4'-P energy: -46.631
bonds (distance) P-C4' energy: -56.163
flat angles C4'-P-C4' energy: -56.171
flat angles P-C4'-P energy: -27.302
tors. eta vs tors. theta energy: 2.437
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -442.061088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.061088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.443579 (E_RNA)
where:
Base-Base interactions energy: -241.164
where: short stacking energy: -104.019
Base-Backbone interact. energy: 1.496
local terms energy: -202.775555
where:
bonds (distance) C4'-P energy: -46.338
bonds (distance) P-C4' energy: -57.507
flat angles C4'-P-C4' energy: -56.869
flat angles P-C4'-P energy: -36.206
tors. eta vs tors. theta energy: -5.854
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -1032.191298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.191298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.446264 (E_RNA)
where:
Base-Base interactions energy: -670.494
where: short stacking energy: -306.641
Base-Backbone interact. energy: -0.621
local terms energy: -361.331850
where:
bonds (distance) C4'-P energy: -67.778
bonds (distance) P-C4' energy: -66.256
flat angles C4'-P-C4' energy: -80.843
flat angles P-C4'-P energy: -47.197
tors. eta vs tors. theta energy: -99.258
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -1020.813707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.813707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.432272 (E_RNA)
where:
Base-Base interactions energy: -669.187
where: short stacking energy: -290.171
Base-Backbone interact. energy: 5.601
local terms energy: -357.846156
where:
bonds (distance) C4'-P energy: -60.763
bonds (distance) P-C4' energy: -77.003
flat angles C4'-P-C4' energy: -75.790
flat angles P-C4'-P energy: -48.748
tors. eta vs tors. theta energy: -95.542
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 96
Temperature: 1.000000
Total energy: -944.233972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.233972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.381846 (E_RNA)
where:
Base-Base interactions energy: -626.446
where: short stacking energy: -267.197
Base-Backbone interact. energy: -1.541
local terms energy: -316.393924
where:
bonds (distance) C4'-P energy: -55.636
bonds (distance) P-C4' energy: -75.589
flat angles C4'-P-C4' energy: -65.147
flat angles P-C4'-P energy: -38.450
tors. eta vs tors. theta energy: -81.571
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -851.556328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.556328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.860379 (E_RNA)
where:
Base-Base interactions energy: -543.682
where: short stacking energy: -253.770
Base-Backbone interact. energy: 0.684
local terms energy: -308.862385
where:
bonds (distance) C4'-P energy: -58.119
bonds (distance) P-C4' energy: -73.724
flat angles C4'-P-C4' energy: -64.660
flat angles P-C4'-P energy: -39.181
tors. eta vs tors. theta energy: -73.179
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -713.293636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.293636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.355901 (E_RNA)
where:
Base-Base interactions energy: -430.090
where: short stacking energy: -227.312
Base-Backbone interact. energy: -1.412
local terms energy: -281.853362
where:
bonds (distance) C4'-P energy: -56.060
bonds (distance) P-C4' energy: -67.694
flat angles C4'-P-C4' energy: -57.129
flat angles P-C4'-P energy: -43.874
tors. eta vs tors. theta energy: -57.096
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -538.523509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.523509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.118562 (E_RNA)
where:
Base-Base interactions energy: -292.061
where: short stacking energy: -171.609
Base-Backbone interact. energy: -1.786
local terms energy: -245.271071
where:
bonds (distance) C4'-P energy: -58.801
bonds (distance) P-C4' energy: -52.987
flat angles C4'-P-C4' energy: -60.251
flat angles P-C4'-P energy: -41.948
tors. eta vs tors. theta energy: -31.285
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -550.072501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.072501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.033082 (E_RNA)
where:
Base-Base interactions energy: -318.538
where: short stacking energy: -155.067
Base-Backbone interact. energy: 0.481
local terms energy: -232.976010
where:
bonds (distance) C4'-P energy: -54.456
bonds (distance) P-C4' energy: -59.940
flat angles C4'-P-C4' energy: -53.846
flat angles P-C4'-P energy: -39.420
tors. eta vs tors. theta energy: -25.315
Dist. restrs. and SS energy: 0.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -486.623628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.623628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.304991 (E_RNA)
where:
Base-Base interactions energy: -272.997
where: short stacking energy: -115.329
Base-Backbone interact. energy: -1.222
local terms energy: -214.085780
where:
bonds (distance) C4'-P energy: -63.581
bonds (distance) P-C4' energy: -68.728
flat angles C4'-P-C4' energy: -53.327
flat angles P-C4'-P energy: -23.778
tors. eta vs tors. theta energy: -4.672
Dist. restrs. and SS energy: 1.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -438.993037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.993037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.913209 (E_RNA)
where:
Base-Base interactions energy: -233.188
where: short stacking energy: -112.937
Base-Backbone interact. energy: 1.806
local terms energy: -208.530990
where:
bonds (distance) C4'-P energy: -51.111
bonds (distance) P-C4' energy: -69.283
flat angles C4'-P-C4' energy: -50.963
flat angles P-C4'-P energy: -24.696
tors. eta vs tors. theta energy: -12.478
Dist. restrs. and SS energy: 0.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -427.621639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.621639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.228080 (E_RNA)
where:
Base-Base interactions energy: -209.950
where: short stacking energy: -103.611
Base-Backbone interact. energy: -0.065
local terms energy: -218.212530
where:
bonds (distance) C4'-P energy: -54.343
bonds (distance) P-C4' energy: -59.511
flat angles C4'-P-C4' energy: -58.294
flat angles P-C4'-P energy: -27.803
tors. eta vs tors. theta energy: -18.262
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -1040.460874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.460874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.504544 (E_RNA)
where:
Base-Base interactions energy: -675.384
where: short stacking energy: -308.082
Base-Backbone interact. energy: 0.017
local terms energy: -365.137032
where:
bonds (distance) C4'-P energy: -71.234
bonds (distance) P-C4' energy: -72.698
flat angles C4'-P-C4' energy: -76.381
flat angles P-C4'-P energy: -48.065
tors. eta vs tors. theta energy: -96.758
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -996.762352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.762352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.884323 (E_RNA)
where:
Base-Base interactions energy: -650.051
where: short stacking energy: -290.877
Base-Backbone interact. energy: -1.285
local terms energy: -345.548293
where:
bonds (distance) C4'-P energy: -65.285
bonds (distance) P-C4' energy: -67.306
flat angles C4'-P-C4' energy: -75.130
flat angles P-C4'-P energy: -43.716
tors. eta vs tors. theta energy: -94.111
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -939.200469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.200469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.785471 (E_RNA)
where:
Base-Base interactions energy: -627.550
where: short stacking energy: -274.086
Base-Backbone interact. energy: -0.053
local terms energy: -312.181867
where:
bonds (distance) C4'-P energy: -62.621
bonds (distance) P-C4' energy: -60.752
flat angles C4'-P-C4' energy: -74.332
flat angles P-C4'-P energy: -44.183
tors. eta vs tors. theta energy: -70.293
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -794.647804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.647804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.883098 (E_RNA)
where:
Base-Base interactions energy: -509.583
where: short stacking energy: -236.636
Base-Backbone interact. energy: 1.139
local terms energy: -286.438790
where:
bonds (distance) C4'-P energy: -71.872
bonds (distance) P-C4' energy: -68.723
flat angles C4'-P-C4' energy: -66.223
flat angles P-C4'-P energy: -34.155
tors. eta vs tors. theta energy: -45.466
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -710.601445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.601445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.613956 (E_RNA)
where:
Base-Base interactions energy: -449.555
where: short stacking energy: -209.237
Base-Backbone interact. energy: -0.182
local terms energy: -260.876648
where:
bonds (distance) C4'-P energy: -56.937
bonds (distance) P-C4' energy: -64.673
flat angles C4'-P-C4' energy: -62.712
flat angles P-C4'-P energy: -39.648
tors. eta vs tors. theta energy: -36.906
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -637.257623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.257623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.721259 (E_RNA)
where:
Base-Base interactions energy: -360.203
where: short stacking energy: -197.814
Base-Backbone interact. energy: 1.509
local terms energy: -279.026659
where:
bonds (distance) C4'-P energy: -53.526
bonds (distance) P-C4' energy: -69.111
flat angles C4'-P-C4' energy: -66.294
flat angles P-C4'-P energy: -51.182
tors. eta vs tors. theta energy: -38.914
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -484.242287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.242287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.563965 (E_RNA)
where:
Base-Base interactions energy: -259.056
where: short stacking energy: -122.751
Base-Backbone interact. energy: 1.505
local terms energy: -227.013630
where:
bonds (distance) C4'-P energy: -60.632
bonds (distance) P-C4' energy: -67.358
flat angles C4'-P-C4' energy: -57.200
flat angles P-C4'-P energy: -27.101
tors. eta vs tors. theta energy: -14.723
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -480.039595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.039595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.512054 (E_RNA)
where:
Base-Base interactions energy: -252.267
where: short stacking energy: -120.653
Base-Backbone interact. energy: -1.075
local terms energy: -227.169714
where:
bonds (distance) C4'-P energy: -65.694
bonds (distance) P-C4' energy: -61.712
flat angles C4'-P-C4' energy: -51.705
flat angles P-C4'-P energy: -38.763
tors. eta vs tors. theta energy: -9.296
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -432.177365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.177365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.243796 (E_RNA)
where:
Base-Base interactions energy: -224.372
where: short stacking energy: -109.757
Base-Backbone interact. energy: 0.974
local terms energy: -208.845590
where:
bonds (distance) C4'-P energy: -53.181
bonds (distance) P-C4' energy: -60.462
flat angles C4'-P-C4' energy: -53.725
flat angles P-C4'-P energy: -32.081
tors. eta vs tors. theta energy: -9.397
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -435.635612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.635612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.977297 (E_RNA)
where:
Base-Base interactions energy: -217.112
where: short stacking energy: -109.214
Base-Backbone interact. energy: 1.370
local terms energy: -220.234944
where:
bonds (distance) C4'-P energy: -51.638
bonds (distance) P-C4' energy: -57.366
flat angles C4'-P-C4' energy: -62.786
flat angles P-C4'-P energy: -42.650
tors. eta vs tors. theta energy: -5.795
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -1059.078414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.078414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.235926 (E_RNA)
where:
Base-Base interactions energy: -706.485
where: short stacking energy: -335.661
Base-Backbone interact. energy: -0.624
local terms energy: -352.126288
where:
bonds (distance) C4'-P energy: -70.086
bonds (distance) P-C4' energy: -58.489
flat angles C4'-P-C4' energy: -77.589
flat angles P-C4'-P energy: -48.058
tors. eta vs tors. theta energy: -97.905
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -990.557617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.557617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.642833 (E_RNA)
where:
Base-Base interactions energy: -641.027
where: short stacking energy: -277.186
Base-Backbone interact. energy: -0.631
local terms energy: -348.984882
where:
bonds (distance) C4'-P energy: -69.808
bonds (distance) P-C4' energy: -74.538
flat angles C4'-P-C4' energy: -71.412
flat angles P-C4'-P energy: -50.594
tors. eta vs tors. theta energy: -82.633
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -971.455389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.455389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.858852 (E_RNA)
where:
Base-Base interactions energy: -643.702
where: short stacking energy: -267.388
Base-Backbone interact. energy: 1.902
local terms energy: -330.058381
where:
bonds (distance) C4'-P energy: -72.603
bonds (distance) P-C4' energy: -70.347
flat angles C4'-P-C4' energy: -73.103
flat angles P-C4'-P energy: -35.749
tors. eta vs tors. theta energy: -78.257
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -778.910092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.910092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.251463 (E_RNA)
where:
Base-Base interactions energy: -481.960
where: short stacking energy: -219.762
Base-Backbone interact. energy: 2.201
local terms energy: -299.492276
where:
bonds (distance) C4'-P energy: -57.343
bonds (distance) P-C4' energy: -59.172
flat angles C4'-P-C4' energy: -71.597
flat angles P-C4'-P energy: -48.337
tors. eta vs tors. theta energy: -63.043
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -818.083325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.083325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.214673 (E_RNA)
where:
Base-Base interactions energy: -516.942
where: short stacking energy: -212.799
Base-Backbone interact. energy: -0.732
local terms energy: -300.540380
where:
bonds (distance) C4'-P energy: -65.919
bonds (distance) P-C4' energy: -66.450
flat angles C4'-P-C4' energy: -61.999
flat angles P-C4'-P energy: -55.254
tors. eta vs tors. theta energy: -50.919
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -576.104070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.104070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.610336 (E_RNA)
where:
Base-Base interactions energy: -340.532
where: short stacking energy: -180.127
Base-Backbone interact. energy: -1.510
local terms energy: -234.567913
where:
bonds (distance) C4'-P energy: -61.830
bonds (distance) P-C4' energy: -52.496
flat angles C4'-P-C4' energy: -49.572
flat angles P-C4'-P energy: -39.004
tors. eta vs tors. theta energy: -31.666
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -496.349600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.349600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.255489 (E_RNA)
where:
Base-Base interactions energy: -254.492
where: short stacking energy: -136.232
Base-Backbone interact. energy: -1.472
local terms energy: -241.291486
where:
bonds (distance) C4'-P energy: -53.826
bonds (distance) P-C4' energy: -61.954
flat angles C4'-P-C4' energy: -57.622
flat angles P-C4'-P energy: -34.538
tors. eta vs tors. theta energy: -33.352
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -470.447359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.447359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.709351 (E_RNA)
where:
Base-Base interactions energy: -237.080
where: short stacking energy: -113.994
Base-Backbone interact. energy: -1.570
local terms energy: -233.059430
where:
bonds (distance) C4'-P energy: -68.594
bonds (distance) P-C4' energy: -65.213
flat angles C4'-P-C4' energy: -58.428
flat angles P-C4'-P energy: -27.575
tors. eta vs tors. theta energy: -13.249
Dist. restrs. and SS energy: 1.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -439.180784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.180784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.920330 (E_RNA)
where:
Base-Base interactions energy: -237.383
where: short stacking energy: -116.279
Base-Backbone interact. energy: -1.251
local terms energy: -201.285746
where:
bonds (distance) C4'-P energy: -58.621
bonds (distance) P-C4' energy: -65.252
flat angles C4'-P-C4' energy: -50.428
flat angles P-C4'-P energy: -17.663
tors. eta vs tors. theta energy: -9.321
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -426.673290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.673290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.866889 (E_RNA)
where:
Base-Base interactions energy: -239.262
where: short stacking energy: -114.078
Base-Backbone interact. energy: -0.427
local terms energy: -187.177788
where:
bonds (distance) C4'-P energy: -53.594
bonds (distance) P-C4' energy: -59.242
flat angles C4'-P-C4' energy: -58.049
flat angles P-C4'-P energy: -20.702
tors. eta vs tors. theta energy: 4.410
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -1048.675738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.675738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.782926 (E_RNA)
where:
Base-Base interactions energy: -684.733
where: short stacking energy: -311.939
Base-Backbone interact. energy: -1.834
local terms energy: -362.215365
where:
bonds (distance) C4'-P energy: -72.202
bonds (distance) P-C4' energy: -72.672
flat angles C4'-P-C4' energy: -71.472
flat angles P-C4'-P energy: -47.330
tors. eta vs tors. theta energy: -98.539
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -1004.092677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.092677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.927583 (E_RNA)
where:
Base-Base interactions energy: -652.784
where: short stacking energy: -299.359
Base-Backbone interact. energy: -1.068
local terms energy: -351.075264
where:
bonds (distance) C4'-P energy: -65.287
bonds (distance) P-C4' energy: -67.942
flat angles C4'-P-C4' energy: -73.047
flat angles P-C4'-P energy: -43.925
tors. eta vs tors. theta energy: -100.875
Dist. restrs. and SS energy: 0.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -955.274682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.274682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.317148 (E_RNA)
where:
Base-Base interactions energy: -641.437
where: short stacking energy: -271.728
Base-Backbone interact. energy: -0.268
local terms energy: -313.612741
where:
bonds (distance) C4'-P energy: -71.870
bonds (distance) P-C4' energy: -49.600
flat angles C4'-P-C4' energy: -82.371
flat angles P-C4'-P energy: -33.859
tors. eta vs tors. theta energy: -75.913
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -849.774835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.774835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.051470 (E_RNA)
where:
Base-Base interactions energy: -562.787
where: short stacking energy: -231.295
Base-Backbone interact. energy: 0.364
local terms energy: -287.628577
where:
bonds (distance) C4'-P energy: -61.521
bonds (distance) P-C4' energy: -60.944
flat angles C4'-P-C4' energy: -70.212
flat angles P-C4'-P energy: -40.061
tors. eta vs tors. theta energy: -54.890
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -772.127546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.127546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.225889 (E_RNA)
where:
Base-Base interactions energy: -472.690
where: short stacking energy: -202.230
Base-Backbone interact. energy: -1.604
local terms energy: -297.932090
where:
bonds (distance) C4'-P energy: -64.101
bonds (distance) P-C4' energy: -70.377
flat angles C4'-P-C4' energy: -66.790
flat angles P-C4'-P energy: -54.062
tors. eta vs tors. theta energy: -42.603
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -581.976521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.976521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.202381 (E_RNA)
where:
Base-Base interactions energy: -339.553
where: short stacking energy: -187.255
Base-Backbone interact. energy: 3.082
local terms energy: -245.731013
where:
bonds (distance) C4'-P energy: -53.896
bonds (distance) P-C4' energy: -64.756
flat angles C4'-P-C4' energy: -53.955
flat angles P-C4'-P energy: -36.017
tors. eta vs tors. theta energy: -37.107
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -532.610834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.610834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.870588 (E_RNA)
where:
Base-Base interactions energy: -304.367
where: short stacking energy: -129.949
Base-Backbone interact. energy: -1.177
local terms energy: -227.326451
where:
bonds (distance) C4'-P energy: -45.804
bonds (distance) P-C4' energy: -69.282
flat angles C4'-P-C4' energy: -58.066
flat angles P-C4'-P energy: -34.785
tors. eta vs tors. theta energy: -19.391
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -481.983305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.983305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.464227 (E_RNA)
where:
Base-Base interactions energy: -251.853
where: short stacking energy: -137.660
Base-Backbone interact. energy: 0.166
local terms energy: -230.776873
where:
bonds (distance) C4'-P energy: -59.840
bonds (distance) P-C4' energy: -63.059
flat angles C4'-P-C4' energy: -63.608
flat angles P-C4'-P energy: -26.526
tors. eta vs tors. theta energy: -17.745
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -459.214322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.214322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.443959 (E_RNA)
where:
Base-Base interactions energy: -244.640
where: short stacking energy: -121.401
Base-Backbone interact. energy: -0.942
local terms energy: -213.862655
where:
bonds (distance) C4'-P energy: -57.938
bonds (distance) P-C4' energy: -56.242
flat angles C4'-P-C4' energy: -56.425
flat angles P-C4'-P energy: -31.021
tors. eta vs tors. theta energy: -12.237
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -418.566240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.566240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.869587 (E_RNA)
where:
Base-Base interactions energy: -224.878
where: short stacking energy: -109.586
Base-Backbone interact. energy: -0.731
local terms energy: -193.260883
where:
bonds (distance) C4'-P energy: -55.209
bonds (distance) P-C4' energy: -65.015
flat angles C4'-P-C4' energy: -44.547
flat angles P-C4'-P energy: -30.370
tors. eta vs tors. theta energy: 1.880
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -1032.870430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.870430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.897132 (E_RNA)
where:
Base-Base interactions energy: -665.872
where: short stacking energy: -300.696
Base-Backbone interact. energy: -2.435
local terms energy: -364.589987
where:
bonds (distance) C4'-P energy: -76.895
bonds (distance) P-C4' energy: -62.970
flat angles C4'-P-C4' energy: -70.928
flat angles P-C4'-P energy: -60.163
tors. eta vs tors. theta energy: -93.634
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -988.839379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.839379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.011776 (E_RNA)
where:
Base-Base interactions energy: -635.690
where: short stacking energy: -283.723
Base-Backbone interact. energy: -1.149
local terms energy: -352.173217
where:
bonds (distance) C4'-P energy: -53.119
bonds (distance) P-C4' energy: -71.029
flat angles C4'-P-C4' energy: -86.692
flat angles P-C4'-P energy: -53.579
tors. eta vs tors. theta energy: -87.754
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -975.263068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.263068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.680893 (E_RNA)
where:
Base-Base interactions energy: -647.410
where: short stacking energy: -274.105
Base-Backbone interact. energy: -0.163
local terms energy: -328.108057
where:
bonds (distance) C4'-P energy: -68.006
bonds (distance) P-C4' energy: -67.455
flat angles C4'-P-C4' energy: -68.249
flat angles P-C4'-P energy: -46.011
tors. eta vs tors. theta energy: -78.387
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -855.995570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.995570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.083139 (E_RNA)
where:
Base-Base interactions energy: -548.766
where: short stacking energy: -236.537
Base-Backbone interact. energy: -2.929
local terms energy: -304.388507
where:
bonds (distance) C4'-P energy: -66.574
bonds (distance) P-C4' energy: -67.902
flat angles C4'-P-C4' energy: -62.171
flat angles P-C4'-P energy: -42.209
tors. eta vs tors. theta energy: -65.532
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -785.476031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.476031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.672413 (E_RNA)
where:
Base-Base interactions energy: -477.949
where: short stacking energy: -236.103
Base-Backbone interact. energy: -0.585
local terms energy: -307.138628
where:
bonds (distance) C4'-P energy: -62.394
bonds (distance) P-C4' energy: -69.110
flat angles C4'-P-C4' energy: -66.853
flat angles P-C4'-P energy: -41.674
tors. eta vs tors. theta energy: -67.107
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -583.924312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.924312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.282378 (E_RNA)
where:
Base-Base interactions energy: -303.297
where: short stacking energy: -154.994
Base-Backbone interact. energy: -0.623
local terms energy: -280.362958
where:
bonds (distance) C4'-P energy: -60.567
bonds (distance) P-C4' energy: -77.523
flat angles C4'-P-C4' energy: -60.522
flat angles P-C4'-P energy: -51.901
tors. eta vs tors. theta energy: -29.850
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -519.154800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.154800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.506763 (E_RNA)
where:
Base-Base interactions energy: -296.103
where: short stacking energy: -150.022
Base-Backbone interact. energy: -1.687
local terms energy: -221.716402
where:
bonds (distance) C4'-P energy: -51.505
bonds (distance) P-C4' energy: -63.320
flat angles C4'-P-C4' energy: -60.430
flat angles P-C4'-P energy: -34.849
tors. eta vs tors. theta energy: -11.613
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -478.702418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.702418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.081927 (E_RNA)
where:
Base-Base interactions energy: -258.155
where: short stacking energy: -121.489
Base-Backbone interact. energy: -0.268
local terms energy: -220.659734
where:
bonds (distance) C4'-P energy: -64.934
bonds (distance) P-C4' energy: -57.573
flat angles C4'-P-C4' energy: -37.848
flat angles P-C4'-P energy: -46.193
tors. eta vs tors. theta energy: -14.113
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -449.398533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.398533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.103943 (E_RNA)
where:
Base-Base interactions energy: -227.442
where: short stacking energy: -123.969
Base-Backbone interact. energy: 0.636
local terms energy: -223.297683
where:
bonds (distance) C4'-P energy: -54.462
bonds (distance) P-C4' energy: -71.730
flat angles C4'-P-C4' energy: -49.512
flat angles P-C4'-P energy: -29.300
tors. eta vs tors. theta energy: -18.293
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -427.548682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.548682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.433523 (E_RNA)
where:
Base-Base interactions energy: -232.034
where: short stacking energy: -104.418
Base-Backbone interact. energy: -0.781
local terms energy: -195.618740
where:
bonds (distance) C4'-P energy: -68.308
bonds (distance) P-C4' energy: -65.961
flat angles C4'-P-C4' energy: -41.217
flat angles P-C4'-P energy: -25.660
tors. eta vs tors. theta energy: 5.527
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -1031.093177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.093177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.346459 (E_RNA)
where:
Base-Base interactions energy: -673.714
where: short stacking energy: -318.794
Base-Backbone interact. energy: -1.330
local terms energy: -356.301950
where:
bonds (distance) C4'-P energy: -66.363
bonds (distance) P-C4' energy: -64.951
flat angles C4'-P-C4' energy: -80.734
flat angles P-C4'-P energy: -40.929
tors. eta vs tors. theta energy: -103.325
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -1014.175483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.175483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.191723 (E_RNA)
where:
Base-Base interactions energy: -661.514
where: short stacking energy: -290.696
Base-Backbone interact. energy: -4.924
local terms energy: -347.754226
where:
bonds (distance) C4'-P energy: -71.209
bonds (distance) P-C4' energy: -71.160
flat angles C4'-P-C4' energy: -74.793
flat angles P-C4'-P energy: -44.263
tors. eta vs tors. theta energy: -86.329
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -952.647333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.647333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.904181 (E_RNA)
where:
Base-Base interactions energy: -626.360
where: short stacking energy: -261.596
Base-Backbone interact. energy: -1.170
local terms energy: -325.374262
where:
bonds (distance) C4'-P energy: -68.311
bonds (distance) P-C4' energy: -65.981
flat angles C4'-P-C4' energy: -64.808
flat angles P-C4'-P energy: -44.481
tors. eta vs tors. theta energy: -81.794
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 101
Temperature: 1.050000
Total energy: -891.811681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.811681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.143899 (E_RNA)
where:
Base-Base interactions energy: -558.949
where: short stacking energy: -261.001
Base-Backbone interact. energy: -3.419
local terms energy: -329.775436
where:
bonds (distance) C4'-P energy: -62.913
bonds (distance) P-C4' energy: -60.625
flat angles C4'-P-C4' energy: -81.561
flat angles P-C4'-P energy: -41.915
tors. eta vs tors. theta energy: -82.762
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -766.134873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.134873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.503374 (E_RNA)
where:
Base-Base interactions energy: -481.130
where: short stacking energy: -220.595
Base-Backbone interact. energy: -1.436
local terms energy: -283.937735
where:
bonds (distance) C4'-P energy: -53.748
bonds (distance) P-C4' energy: -70.678
flat angles C4'-P-C4' energy: -65.968
flat angles P-C4'-P energy: -39.534
tors. eta vs tors. theta energy: -54.009
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -574.031603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.031603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.477624 (E_RNA)
where:
Base-Base interactions energy: -326.990
where: short stacking energy: -170.979
Base-Backbone interact. energy: 0.617
local terms energy: -248.104193
where:
bonds (distance) C4'-P energy: -65.394
bonds (distance) P-C4' energy: -54.508
flat angles C4'-P-C4' energy: -59.325
flat angles P-C4'-P energy: -32.788
tors. eta vs tors. theta energy: -36.088
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -566.826218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.826218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.818819 (E_RNA)
where:
Base-Base interactions energy: -298.463
where: short stacking energy: -142.671
Base-Backbone interact. energy: -1.971
local terms energy: -267.384585
where:
bonds (distance) C4'-P energy: -65.003
bonds (distance) P-C4' energy: -72.144
flat angles C4'-P-C4' energy: -63.214
flat angles P-C4'-P energy: -36.620
tors. eta vs tors. theta energy: -30.404
Dist. restrs. and SS energy: 0.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -499.190630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.190630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.145164 (E_RNA)
where:
Base-Base interactions energy: -287.779
where: short stacking energy: -125.822
Base-Backbone interact. energy: 3.348
local terms energy: -215.714032
where:
bonds (distance) C4'-P energy: -47.751
bonds (distance) P-C4' energy: -59.050
flat angles C4'-P-C4' energy: -62.965
flat angles P-C4'-P energy: -40.342
tors. eta vs tors. theta energy: -5.605
Dist. restrs. and SS energy: 0.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -425.744057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.744057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.992606 (E_RNA)
where:
Base-Base interactions energy: -236.047
where: short stacking energy: -96.074
Base-Backbone interact. energy: 0.329
local terms energy: -190.274892
where:
bonds (distance) C4'-P energy: -45.016
bonds (distance) P-C4' energy: -62.285
flat angles C4'-P-C4' energy: -49.017
flat angles P-C4'-P energy: -39.170
tors. eta vs tors. theta energy: 5.213
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -416.348755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.348755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.435929 (E_RNA)
where:
Base-Base interactions energy: -204.993
where: short stacking energy: -95.424
Base-Backbone interact. energy: -0.810
local terms energy: -210.633357
where:
bonds (distance) C4'-P energy: -60.279
bonds (distance) P-C4' energy: -58.854
flat angles C4'-P-C4' energy: -42.743
flat angles P-C4'-P energy: -37.796
tors. eta vs tors. theta energy: -10.962
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -1024.572133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.572133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.784747 (E_RNA)
where:
Base-Base interactions energy: -675.580
where: short stacking energy: -287.546
Base-Backbone interact. energy: -4.942
local terms energy: -344.263051
where:
bonds (distance) C4'-P energy: -71.878
bonds (distance) P-C4' energy: -64.076
flat angles C4'-P-C4' energy: -75.224
flat angles P-C4'-P energy: -41.378
tors. eta vs tors. theta energy: -91.707
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 102
Temperature: 0.950000
Total energy: -1011.863332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.863332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.798307 (E_RNA)
where:
Base-Base interactions energy: -666.930
where: short stacking energy: -319.644
Base-Backbone interact. energy: -0.639
local terms energy: -345.229366
where:
bonds (distance) C4'-P energy: -51.727
bonds (distance) P-C4' energy: -73.214
flat angles C4'-P-C4' energy: -73.701
flat angles P-C4'-P energy: -46.034
tors. eta vs tors. theta energy: -100.553
Dist. restrs. and SS energy: 0.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 102
Temperature: 1.000000
Total energy: -952.509252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.509252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.687710 (E_RNA)
where:
Base-Base interactions energy: -624.197
where: short stacking energy: -263.867
Base-Backbone interact. energy: -0.788
local terms energy: -327.702537
where:
bonds (distance) C4'-P energy: -52.361
bonds (distance) P-C4' energy: -65.549
flat angles C4'-P-C4' energy: -74.987
flat angles P-C4'-P energy: -48.850
tors. eta vs tors. theta energy: -85.956
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 102
Temperature: 1.050000
Total energy: -866.974130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.974130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.034996 (E_RNA)
where:
Base-Base interactions energy: -554.017
where: short stacking energy: -248.831
Base-Backbone interact. energy: -2.211
local terms energy: -310.806671
where:
bonds (distance) C4'-P energy: -64.117
bonds (distance) P-C4' energy: -65.301
flat angles C4'-P-C4' energy: -69.720
flat angles P-C4'-P energy: -46.055
tors. eta vs tors. theta energy: -65.614
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 102
Temperature: 1.100000
Total energy: -770.370775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.370775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.638465 (E_RNA)
where:
Base-Base interactions energy: -479.753
where: short stacking energy: -227.572
Base-Backbone interact. energy: -2.316
local terms energy: -288.569796
where:
bonds (distance) C4'-P energy: -49.024
bonds (distance) P-C4' energy: -53.320
flat angles C4'-P-C4' energy: -73.643
flat angles P-C4'-P energy: -54.090
tors. eta vs tors. theta energy: -58.492
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 102
Temperature: 1.150000
Total energy: -572.248185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.248185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.433143 (E_RNA)
where:
Base-Base interactions energy: -314.320
where: short stacking energy: -185.385
Base-Backbone interact. energy: 0.201
local terms energy: -258.314454
where:
bonds (distance) C4'-P energy: -58.991
bonds (distance) P-C4' energy: -54.381
flat angles C4'-P-C4' energy: -69.589
flat angles P-C4'-P energy: -42.764
tors. eta vs tors. theta energy: -32.590
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 102
Temperature: 1.200000
Total energy: -525.692734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.692734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.262098 (E_RNA)
where:
Base-Base interactions energy: -277.557
where: short stacking energy: -139.785
Base-Backbone interact. energy: -0.347
local terms energy: -248.358012
where:
bonds (distance) C4'-P energy: -49.260
bonds (distance) P-C4' energy: -78.116
flat angles C4'-P-C4' energy: -53.881
flat angles P-C4'-P energy: -37.071
tors. eta vs tors. theta energy: -30.032
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 102
Temperature: 1.250000
Total energy: -478.545045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.545045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.771239 (E_RNA)
where:
Base-Base interactions energy: -260.151
where: short stacking energy: -143.691
Base-Backbone interact. energy: 1.744
local terms energy: -221.364579
where:
bonds (distance) C4'-P energy: -53.626
bonds (distance) P-C4' energy: -62.076
flat angles C4'-P-C4' energy: -66.350
flat angles P-C4'-P energy: -23.592
tors. eta vs tors. theta energy: -15.720
Dist. restrs. and SS energy: 1.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 102
Temperature: 1.300000
Total energy: -427.948883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.948883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.703659 (E_RNA)
where:
Base-Base interactions energy: -225.544
where: short stacking energy: -123.045
Base-Backbone interact. energy: 1.514
local terms energy: -208.674408
where:
bonds (distance) C4'-P energy: -49.437
bonds (distance) P-C4' energy: -53.222
flat angles C4'-P-C4' energy: -58.996
flat angles P-C4'-P energy: -32.548
tors. eta vs tors. theta energy: -14.472
Dist. restrs. and SS energy: 4.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -451.505720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.505720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.866177 (E_RNA)
where:
Base-Base interactions energy: -264.817
where: short stacking energy: -125.341
Base-Backbone interact. energy: -2.168
local terms energy: -184.881365
where:
bonds (distance) C4'-P energy: -51.723
bonds (distance) P-C4' energy: -54.590
flat angles C4'-P-C4' energy: -52.932
flat angles P-C4'-P energy: -21.806
tors. eta vs tors. theta energy: -3.830
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -1013.585094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.585094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.851084 (E_RNA)
where:
Base-Base interactions energy: -672.327
where: short stacking energy: -289.482
Base-Backbone interact. energy: 0.297
local terms energy: -341.821012
where:
bonds (distance) C4'-P energy: -71.302
bonds (distance) P-C4' energy: -61.266
flat angles C4'-P-C4' energy: -75.978
flat angles P-C4'-P energy: -41.159
tors. eta vs tors. theta energy: -92.115
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 103
Temperature: 0.950000
Total energy: -1008.745379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.745379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.897582 (E_RNA)
where:
Base-Base interactions energy: -663.224
where: short stacking energy: -290.278
Base-Backbone interact. energy: -1.882
local terms energy: -343.790768
where:
bonds (distance) C4'-P energy: -67.614
bonds (distance) P-C4' energy: -76.917
flat angles C4'-P-C4' energy: -70.272
flat angles P-C4'-P energy: -42.995
tors. eta vs tors. theta energy: -85.993
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 103
Temperature: 1.000000
Total energy: -954.241126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.241126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.404892 (E_RNA)
where:
Base-Base interactions energy: -628.411
where: short stacking energy: -269.505
Base-Backbone interact. energy: -1.068
local terms energy: -324.926226
where:
bonds (distance) C4'-P energy: -64.542
bonds (distance) P-C4' energy: -56.828
flat angles C4'-P-C4' energy: -76.076
flat angles P-C4'-P energy: -47.550
tors. eta vs tors. theta energy: -79.930
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 103
Temperature: 1.050000
Total energy: -872.519366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.519366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.098351 (E_RNA)
where:
Base-Base interactions energy: -546.250
where: short stacking energy: -250.054
Base-Backbone interact. energy: -0.719
local terms energy: -326.129578
where:
bonds (distance) C4'-P energy: -69.201
bonds (distance) P-C4' energy: -65.604
flat angles C4'-P-C4' energy: -72.315
flat angles P-C4'-P energy: -47.045
tors. eta vs tors. theta energy: -71.965
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 103
Temperature: 1.100000
Total energy: -738.964340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.964340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.306794 (E_RNA)
where:
Base-Base interactions energy: -450.643
where: short stacking energy: -198.403
Base-Backbone interact. energy: -0.933
local terms energy: -287.731683
where:
bonds (distance) C4'-P energy: -60.570
bonds (distance) P-C4' energy: -61.489
flat angles C4'-P-C4' energy: -71.660
flat angles P-C4'-P energy: -50.747
tors. eta vs tors. theta energy: -43.265
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 103
Temperature: 1.150000
Total energy: -569.001582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.001582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.634043 (E_RNA)
where:
Base-Base interactions energy: -302.581
where: short stacking energy: -161.053
Base-Backbone interact. energy: 0.916
local terms energy: -267.969176
where:
bonds (distance) C4'-P energy: -57.409
bonds (distance) P-C4' energy: -63.003
flat angles C4'-P-C4' energy: -65.538
flat angles P-C4'-P energy: -47.296
tors. eta vs tors. theta energy: -34.722
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 103
Temperature: 1.200000
Total energy: -476.452485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.452485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.111424 (E_RNA)
where:
Base-Base interactions energy: -245.835
where: short stacking energy: -122.200
Base-Backbone interact. energy: -1.215
local terms energy: -230.061924
where:
bonds (distance) C4'-P energy: -54.519
bonds (distance) P-C4' energy: -71.004
flat angles C4'-P-C4' energy: -51.048
flat angles P-C4'-P energy: -29.200
tors. eta vs tors. theta energy: -24.291
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 103
Temperature: 1.250000
Total energy: -463.341532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.341532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.905338 (E_RNA)
where:
Base-Base interactions energy: -237.132
where: short stacking energy: -116.709
Base-Backbone interact. energy: -1.202
local terms energy: -225.571287
where:
bonds (distance) C4'-P energy: -49.707
bonds (distance) P-C4' energy: -66.388
flat angles C4'-P-C4' energy: -56.243
flat angles P-C4'-P energy: -38.468
tors. eta vs tors. theta energy: -14.764
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 103
Temperature: 1.300000
Total energy: -430.293128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.293128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.489517 (E_RNA)
where:
Base-Base interactions energy: -229.524
where: short stacking energy: -115.689
Base-Backbone interact. energy: 0.808
local terms energy: -201.773332
where:
bonds (distance) C4'-P energy: -50.123
bonds (distance) P-C4' energy: -63.003
flat angles C4'-P-C4' energy: -50.082
flat angles P-C4'-P energy: -23.638
tors. eta vs tors. theta energy: -14.928
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -470.008727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.008727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.413239 (E_RNA)
where:
Base-Base interactions energy: -230.860
where: short stacking energy: -104.178
Base-Backbone interact. energy: -2.842
local terms energy: -236.710766
where:
bonds (distance) C4'-P energy: -63.445
bonds (distance) P-C4' energy: -59.250
flat angles C4'-P-C4' energy: -53.686
flat angles P-C4'-P energy: -48.344
tors. eta vs tors. theta energy: -11.986
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -1056.926501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.926501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.135649 (E_RNA)
where:
Base-Base interactions energy: -694.308
where: short stacking energy: -307.995
Base-Backbone interact. energy: -0.385
local terms energy: -362.442440
where:
bonds (distance) C4'-P energy: -66.794
bonds (distance) P-C4' energy: -77.665
flat angles C4'-P-C4' energy: -72.167
flat angles P-C4'-P energy: -48.100
tors. eta vs tors. theta energy: -97.716
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 104
Temperature: 0.950000
Total energy: -976.251001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.251001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.311449 (E_RNA)
where:
Base-Base interactions energy: -649.929
where: short stacking energy: -286.978
Base-Backbone interact. energy: -1.896
local terms energy: -324.486140
where:
bonds (distance) C4'-P energy: -63.759
bonds (distance) P-C4' energy: -63.133
flat angles C4'-P-C4' energy: -71.646
flat angles P-C4'-P energy: -38.675
tors. eta vs tors. theta energy: -87.273
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 104
Temperature: 1.000000
Total energy: -963.235149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.235149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.498961 (E_RNA)
where:
Base-Base interactions energy: -644.824
where: short stacking energy: -266.824
Base-Backbone interact. energy: -1.084
local terms energy: -317.590471
where:
bonds (distance) C4'-P energy: -61.287
bonds (distance) P-C4' energy: -75.818
flat angles C4'-P-C4' energy: -64.842
flat angles P-C4'-P energy: -35.294
tors. eta vs tors. theta energy: -80.348
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 104
Temperature: 1.050000
Total energy: -853.954062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.954062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.456191 (E_RNA)
where:
Base-Base interactions energy: -542.070
where: short stacking energy: -239.942
Base-Backbone interact. energy: 0.195
local terms energy: -312.581483
where:
bonds (distance) C4'-P energy: -66.458
bonds (distance) P-C4' energy: -69.361
flat angles C4'-P-C4' energy: -63.443
flat angles P-C4'-P energy: -46.132
tors. eta vs tors. theta energy: -67.187
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 104
Temperature: 1.100000
Total energy: -735.068231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.068231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.398499 (E_RNA)
where:
Base-Base interactions energy: -469.927
where: short stacking energy: -211.976
Base-Backbone interact. energy: 1.002
local terms energy: -266.472909
where:
bonds (distance) C4'-P energy: -52.427
bonds (distance) P-C4' energy: -59.315
flat angles C4'-P-C4' energy: -69.308
flat angles P-C4'-P energy: -35.834
tors. eta vs tors. theta energy: -49.589
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 104
Temperature: 1.150000
Total energy: -546.480623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.480623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.779350 (E_RNA)
where:
Base-Base interactions energy: -290.353
where: short stacking energy: -154.172
Base-Backbone interact. energy: 0.689
local terms energy: -257.115035
where:
bonds (distance) C4'-P energy: -46.955
bonds (distance) P-C4' energy: -61.796
flat angles C4'-P-C4' energy: -60.910
flat angles P-C4'-P energy: -52.337
tors. eta vs tors. theta energy: -35.117
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 104
Temperature: 1.200000
Total energy: -484.007750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.007750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.134378 (E_RNA)
where:
Base-Base interactions energy: -235.154
where: short stacking energy: -111.359
Base-Backbone interact. energy: 1.268
local terms energy: -250.248315
where:
bonds (distance) C4'-P energy: -64.480
bonds (distance) P-C4' energy: -72.519
flat angles C4'-P-C4' energy: -68.193
flat angles P-C4'-P energy: -31.887
tors. eta vs tors. theta energy: -13.170
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 104
Temperature: 1.250000
Total energy: -462.005776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.005776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.367613 (E_RNA)
where:
Base-Base interactions energy: -241.833
where: short stacking energy: -122.956
Base-Backbone interact. energy: 0.509
local terms energy: -221.043883
where:
bonds (distance) C4'-P energy: -57.613
bonds (distance) P-C4' energy: -68.876
flat angles C4'-P-C4' energy: -56.660
flat angles P-C4'-P energy: -34.175
tors. eta vs tors. theta energy: -3.719
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 104
Temperature: 1.300000
Total energy: -496.373662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.373662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.659446 (E_RNA)
where:
Base-Base interactions energy: -290.032
where: short stacking energy: -134.964
Base-Backbone interact. energy: -2.772
local terms energy: -203.855178
where:
bonds (distance) C4'-P energy: -55.615
bonds (distance) P-C4' energy: -51.110
flat angles C4'-P-C4' energy: -56.845
flat angles P-C4'-P energy: -36.906
tors. eta vs tors. theta energy: -3.379
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -416.697662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.697662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.212320 (E_RNA)
where:
Base-Base interactions energy: -214.965
where: short stacking energy: -108.832
Base-Backbone interact. energy: -1.390
local terms energy: -200.857267
where:
bonds (distance) C4'-P energy: -53.742
bonds (distance) P-C4' energy: -64.476
flat angles C4'-P-C4' energy: -47.011
flat angles P-C4'-P energy: -27.581
tors. eta vs tors. theta energy: -8.048
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -1051.846527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.846527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.123592 (E_RNA)
where:
Base-Base interactions energy: -699.072
where: short stacking energy: -290.391
Base-Backbone interact. energy: -2.038
local terms energy: -351.013807
where:
bonds (distance) C4'-P energy: -66.401
bonds (distance) P-C4' energy: -70.301
flat angles C4'-P-C4' energy: -74.284
flat angles P-C4'-P energy: -45.124
tors. eta vs tors. theta energy: -94.904
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 105
Temperature: 0.950000
Total energy: -1000.599460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.599460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.828156 (E_RNA)
where:
Base-Base interactions energy: -664.578
where: short stacking energy: -297.753
Base-Backbone interact. energy: -1.249
local terms energy: -335.000624
where:
bonds (distance) C4'-P energy: -60.714
bonds (distance) P-C4' energy: -71.102
flat angles C4'-P-C4' energy: -70.028
flat angles P-C4'-P energy: -42.618
tors. eta vs tors. theta energy: -90.539
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 105
Temperature: 1.000000
Total energy: -947.620231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.620231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.727701 (E_RNA)
where:
Base-Base interactions energy: -606.776
where: short stacking energy: -269.646
Base-Backbone interact. energy: -2.841
local terms energy: -338.110645
where:
bonds (distance) C4'-P energy: -73.232
bonds (distance) P-C4' energy: -64.697
flat angles C4'-P-C4' energy: -77.880
flat angles P-C4'-P energy: -42.461
tors. eta vs tors. theta energy: -79.841
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 105
Temperature: 1.050000
Total energy: -849.369163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.369163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.524000 (E_RNA)
where:
Base-Base interactions energy: -534.976
where: short stacking energy: -259.489
Base-Backbone interact. energy: -1.930
local terms energy: -312.617716
where:
bonds (distance) C4'-P energy: -53.674
bonds (distance) P-C4' energy: -73.732
flat angles C4'-P-C4' energy: -72.788
flat angles P-C4'-P energy: -42.881
tors. eta vs tors. theta energy: -69.543
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 105
Temperature: 1.100000
Total energy: -739.633463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.633463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.199977 (E_RNA)
where:
Base-Base interactions energy: -431.924
where: short stacking energy: -213.520
Base-Backbone interact. energy: 6.173
local terms energy: -314.448658
where:
bonds (distance) C4'-P energy: -73.871
bonds (distance) P-C4' energy: -65.733
flat angles C4'-P-C4' energy: -79.660
flat angles P-C4'-P energy: -48.525
tors. eta vs tors. theta energy: -46.660
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 105
Temperature: 1.150000
Total energy: -571.477146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.477146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.070303 (E_RNA)
where:
Base-Base interactions energy: -312.862
where: short stacking energy: -146.474
Base-Backbone interact. energy: -0.748
local terms energy: -258.459998
where:
bonds (distance) C4'-P energy: -70.306
bonds (distance) P-C4' energy: -60.233
flat angles C4'-P-C4' energy: -53.311
flat angles P-C4'-P energy: -45.171
tors. eta vs tors. theta energy: -29.439
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 105
Temperature: 1.200000
Total energy: -513.727840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.727840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.971976 (E_RNA)
where:
Base-Base interactions energy: -282.472
where: short stacking energy: -145.975
Base-Backbone interact. energy: -0.985
local terms energy: -230.515467
where:
bonds (distance) C4'-P energy: -49.023
bonds (distance) P-C4' energy: -65.205
flat angles C4'-P-C4' energy: -61.391
flat angles P-C4'-P energy: -32.714
tors. eta vs tors. theta energy: -22.182
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 105
Temperature: 1.250000
Total energy: -531.772681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.772681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.449470 (E_RNA)
where:
Base-Base interactions energy: -283.596
where: short stacking energy: -143.833
Base-Backbone interact. energy: -1.231
local terms energy: -247.622763
where:
bonds (distance) C4'-P energy: -48.838
bonds (distance) P-C4' energy: -66.346
flat angles C4'-P-C4' energy: -67.999
flat angles P-C4'-P energy: -34.949
tors. eta vs tors. theta energy: -29.491
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 105
Temperature: 1.300000
Total energy: -473.365486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.365486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.909741 (E_RNA)
where:
Base-Base interactions energy: -248.658
where: short stacking energy: -122.932
Base-Backbone interact. energy: 0.122
local terms energy: -225.373575
where:
bonds (distance) C4'-P energy: -58.845
bonds (distance) P-C4' energy: -57.516
flat angles C4'-P-C4' energy: -55.177
flat angles P-C4'-P energy: -36.526
tors. eta vs tors. theta energy: -17.309
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -428.595970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.595970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.680732 (E_RNA)
where:
Base-Base interactions energy: -251.197
where: short stacking energy: -130.228
Base-Backbone interact. energy: 0.884
local terms energy: -178.367781
where:
bonds (distance) C4'-P energy: -36.219
bonds (distance) P-C4' energy: -53.940
flat angles C4'-P-C4' energy: -59.740
flat angles P-C4'-P energy: -29.157
tors. eta vs tors. theta energy: 0.688
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -1040.507340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.507340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.776630 (E_RNA)
where:
Base-Base interactions energy: -678.434
where: short stacking energy: -294.243
Base-Backbone interact. energy: -2.180
local terms energy: -360.162826
where:
bonds (distance) C4'-P energy: -61.154
bonds (distance) P-C4' energy: -72.957
flat angles C4'-P-C4' energy: -82.707
flat angles P-C4'-P energy: -49.428
tors. eta vs tors. theta energy: -93.916
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 106
Temperature: 0.950000
Total energy: -1003.405823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.405823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.465648 (E_RNA)
where:
Base-Base interactions energy: -681.742
where: short stacking energy: -299.710
Base-Backbone interact. energy: -1.806
local terms energy: -319.918108
where:
bonds (distance) C4'-P energy: -62.455
bonds (distance) P-C4' energy: -65.925
flat angles C4'-P-C4' energy: -66.253
flat angles P-C4'-P energy: -44.743
tors. eta vs tors. theta energy: -80.542
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 106
Temperature: 1.000000
Total energy: -963.406759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.406759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.436920 (E_RNA)
where:
Base-Base interactions energy: -634.654
where: short stacking energy: -300.431
Base-Backbone interact. energy: -1.879
local terms energy: -326.904044
where:
bonds (distance) C4'-P energy: -61.272
bonds (distance) P-C4' energy: -67.776
flat angles C4'-P-C4' energy: -70.129
flat angles P-C4'-P energy: -40.486
tors. eta vs tors. theta energy: -87.241
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 106
Temperature: 1.050000
Total energy: -858.840150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.840150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.216460 (E_RNA)
where:
Base-Base interactions energy: -529.905
where: short stacking energy: -250.436
Base-Backbone interact. energy: -1.536
local terms energy: -327.774873
where:
bonds (distance) C4'-P energy: -67.150
bonds (distance) P-C4' energy: -64.264
flat angles C4'-P-C4' energy: -72.384
flat angles P-C4'-P energy: -49.165
tors. eta vs tors. theta energy: -74.812
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 106
Temperature: 1.100000
Total energy: -732.533098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.533098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.663639 (E_RNA)
where:
Base-Base interactions energy: -456.994
where: short stacking energy: -217.322
Base-Backbone interact. energy: 0.737
local terms energy: -276.406836
where:
bonds (distance) C4'-P energy: -67.337
bonds (distance) P-C4' energy: -59.305
flat angles C4'-P-C4' energy: -61.945
flat angles P-C4'-P energy: -44.024
tors. eta vs tors. theta energy: -43.795
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 106
Temperature: 1.150000
Total energy: -597.709544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.709544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.885096 (E_RNA)
where:
Base-Base interactions energy: -318.814
where: short stacking energy: -164.273
Base-Backbone interact. energy: 1.604
local terms energy: -280.675828
where:
bonds (distance) C4'-P energy: -66.412
bonds (distance) P-C4' energy: -60.495
flat angles C4'-P-C4' energy: -62.235
flat angles P-C4'-P energy: -49.862
tors. eta vs tors. theta energy: -41.671
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 106
Temperature: 1.200000
Total energy: -501.212464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.212464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.916658 (E_RNA)
where:
Base-Base interactions energy: -260.694
where: short stacking energy: -130.142
Base-Backbone interact. energy: -0.582
local terms energy: -240.640353
where:
bonds (distance) C4'-P energy: -60.027
bonds (distance) P-C4' energy: -72.763
flat angles C4'-P-C4' energy: -59.842
flat angles P-C4'-P energy: -24.654
tors. eta vs tors. theta energy: -23.354
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 106
Temperature: 1.250000
Total energy: -470.363814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.363814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.899223 (E_RNA)
where:
Base-Base interactions energy: -257.153
where: short stacking energy: -122.353
Base-Backbone interact. energy: -2.544
local terms energy: -211.202024
where:
bonds (distance) C4'-P energy: -47.440
bonds (distance) P-C4' energy: -66.317
flat angles C4'-P-C4' energy: -53.524
flat angles P-C4'-P energy: -35.630
tors. eta vs tors. theta energy: -8.291
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 106
Temperature: 1.300000
Total energy: -451.641284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.641284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.922664 (E_RNA)
where:
Base-Base interactions energy: -243.637
where: short stacking energy: -114.587
Base-Backbone interact. energy: 4.254
local terms energy: -212.539835
where:
bonds (distance) C4'-P energy: -55.501
bonds (distance) P-C4' energy: -76.237
flat angles C4'-P-C4' energy: -55.952
flat angles P-C4'-P energy: -25.645
tors. eta vs tors. theta energy: 0.795
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -432.698792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.698792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.837621 (E_RNA)
where:
Base-Base interactions energy: -238.837
where: short stacking energy: -108.438
Base-Backbone interact. energy: 1.769
local terms energy: -195.769325
where:
bonds (distance) C4'-P energy: -48.951
bonds (distance) P-C4' energy: -59.951
flat angles C4'-P-C4' energy: -50.987
flat angles P-C4'-P energy: -35.038
tors. eta vs tors. theta energy: -0.842
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -1048.751944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.751944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.821128 (E_RNA)
where:
Base-Base interactions energy: -684.990
where: short stacking energy: -296.995
Base-Backbone interact. energy: 1.314
local terms energy: -365.145140
where:
bonds (distance) C4'-P energy: -73.604
bonds (distance) P-C4' energy: -73.973
flat angles C4'-P-C4' energy: -81.574
flat angles P-C4'-P energy: -41.595
tors. eta vs tors. theta energy: -94.399
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 107
Temperature: 0.950000
Total energy: -989.804223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.804223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.243983 (E_RNA)
where:
Base-Base interactions energy: -663.778
where: short stacking energy: -279.293
Base-Backbone interact. energy: -0.400
local terms energy: -326.065360
where:
bonds (distance) C4'-P energy: -65.274
bonds (distance) P-C4' energy: -69.698
flat angles C4'-P-C4' energy: -73.465
flat angles P-C4'-P energy: -39.004
tors. eta vs tors. theta energy: -78.624
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 107
Temperature: 1.000000
Total energy: -933.459299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.459299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.819523 (E_RNA)
where:
Base-Base interactions energy: -600.836
where: short stacking energy: -269.882
Base-Backbone interact. energy: 7.579
local terms energy: -340.562590
where:
bonds (distance) C4'-P energy: -61.490
bonds (distance) P-C4' energy: -74.608
flat angles C4'-P-C4' energy: -70.674
flat angles P-C4'-P energy: -48.583
tors. eta vs tors. theta energy: -85.207
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 107
Temperature: 1.050000
Total energy: -851.888000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.888000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.231660 (E_RNA)
where:
Base-Base interactions energy: -532.031
where: short stacking energy: -259.186
Base-Backbone interact. energy: -1.791
local terms energy: -318.410170
where:
bonds (distance) C4'-P energy: -70.837
bonds (distance) P-C4' energy: -67.454
flat angles C4'-P-C4' energy: -67.234
flat angles P-C4'-P energy: -40.180
tors. eta vs tors. theta energy: -72.704
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 107
Temperature: 1.100000
Total energy: -768.104920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.104920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.395561 (E_RNA)
where:
Base-Base interactions energy: -469.108
where: short stacking energy: -206.419
Base-Backbone interact. energy: 0.048
local terms energy: -299.335531
where:
bonds (distance) C4'-P energy: -67.712
bonds (distance) P-C4' energy: -56.353
flat angles C4'-P-C4' energy: -65.439
flat angles P-C4'-P energy: -54.452
tors. eta vs tors. theta energy: -55.381
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 107
Temperature: 1.150000
Total energy: -612.116081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.116081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.165627 (E_RNA)
where:
Base-Base interactions energy: -356.978
where: short stacking energy: -188.271
Base-Backbone interact. energy: 2.031
local terms energy: -258.217978
where:
bonds (distance) C4'-P energy: -54.885
bonds (distance) P-C4' energy: -61.669
flat angles C4'-P-C4' energy: -63.892
flat angles P-C4'-P energy: -38.548
tors. eta vs tors. theta energy: -39.223
Dist. restrs. and SS energy: 1.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 107
Temperature: 1.200000
Total energy: -516.464381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.464381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.654540 (E_RNA)
where:
Base-Base interactions energy: -280.373
where: short stacking energy: -148.429
Base-Backbone interact. energy: -1.139
local terms energy: -235.142193
where:
bonds (distance) C4'-P energy: -58.062
bonds (distance) P-C4' energy: -59.044
flat angles C4'-P-C4' energy: -59.921
flat angles P-C4'-P energy: -32.768
tors. eta vs tors. theta energy: -25.347
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 107
Temperature: 1.250000
Total energy: -479.738007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.738007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.093198 (E_RNA)
where:
Base-Base interactions energy: -249.623
where: short stacking energy: -134.340
Base-Backbone interact. energy: -1.349
local terms energy: -229.121178
where:
bonds (distance) C4'-P energy: -66.620
bonds (distance) P-C4' energy: -60.017
flat angles C4'-P-C4' energy: -53.187
flat angles P-C4'-P energy: -31.188
tors. eta vs tors. theta energy: -18.110
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 107
Temperature: 1.300000
Total energy: -450.237333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.237333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.019797 (E_RNA)
where:
Base-Base interactions energy: -224.585
where: short stacking energy: -120.129
Base-Backbone interact. energy: -1.983
local terms energy: -224.451384
where:
bonds (distance) C4'-P energy: -58.048
bonds (distance) P-C4' energy: -63.884
flat angles C4'-P-C4' energy: -56.275
flat angles P-C4'-P energy: -34.586
tors. eta vs tors. theta energy: -11.658
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -436.395279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.395279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.833866 (E_RNA)
where:
Base-Base interactions energy: -216.071
where: short stacking energy: -115.767
Base-Backbone interact. energy: -2.196
local terms energy: -218.566752
where:
bonds (distance) C4'-P energy: -48.574
bonds (distance) P-C4' energy: -61.632
flat angles C4'-P-C4' energy: -55.721
flat angles P-C4'-P energy: -30.729
tors. eta vs tors. theta energy: -21.910
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -1053.829394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.829394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.059259 (E_RNA)
where:
Base-Base interactions energy: -697.772
where: short stacking energy: -310.800
Base-Backbone interact. energy: -1.810
local terms energy: -354.476599
where:
bonds (distance) C4'-P energy: -63.928
bonds (distance) P-C4' energy: -65.079
flat angles C4'-P-C4' energy: -81.456
flat angles P-C4'-P energy: -53.256
tors. eta vs tors. theta energy: -90.759
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 108
Temperature: 0.950000
Total energy: -1003.977488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.977488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.236944 (E_RNA)
where:
Base-Base interactions energy: -658.103
where: short stacking energy: -287.285
Base-Backbone interact. energy: -1.278
local terms energy: -344.855975
where:
bonds (distance) C4'-P energy: -66.650
bonds (distance) P-C4' energy: -71.120
flat angles C4'-P-C4' energy: -72.546
flat angles P-C4'-P energy: -56.852
tors. eta vs tors. theta energy: -77.688
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 108
Temperature: 1.000000
Total energy: -918.123127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.123127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.192662 (E_RNA)
where:
Base-Base interactions energy: -605.637
where: short stacking energy: -257.646
Base-Backbone interact. energy: -2.082
local terms energy: -310.474137
where:
bonds (distance) C4'-P energy: -54.904
bonds (distance) P-C4' energy: -68.394
flat angles C4'-P-C4' energy: -73.275
flat angles P-C4'-P energy: -36.817
tors. eta vs tors. theta energy: -77.085
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 108
Temperature: 1.050000
Total energy: -854.449894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.449894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.895188 (E_RNA)
where:
Base-Base interactions energy: -531.860
where: short stacking energy: -271.553
Base-Backbone interact. energy: -1.017
local terms energy: -322.018344
where:
bonds (distance) C4'-P energy: -64.546
bonds (distance) P-C4' energy: -67.460
flat angles C4'-P-C4' energy: -62.913
flat angles P-C4'-P energy: -49.440
tors. eta vs tors. theta energy: -77.660
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 108
Temperature: 1.100000
Total energy: -793.544246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.544246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.016527 (E_RNA)
where:
Base-Base interactions energy: -500.351
where: short stacking energy: -223.012
Base-Backbone interact. energy: -1.116
local terms energy: -292.549427
where:
bonds (distance) C4'-P energy: -52.094
bonds (distance) P-C4' energy: -62.899
flat angles C4'-P-C4' energy: -64.919
flat angles P-C4'-P energy: -47.947
tors. eta vs tors. theta energy: -64.691
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 108
Temperature: 1.150000
Total energy: -588.260749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.260749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.327064 (E_RNA)
where:
Base-Base interactions energy: -331.662
where: short stacking energy: -168.715
Base-Backbone interact. energy: -1.014
local terms energy: -255.650838
where:
bonds (distance) C4'-P energy: -62.561
bonds (distance) P-C4' energy: -65.406
flat angles C4'-P-C4' energy: -59.086
flat angles P-C4'-P energy: -25.058
tors. eta vs tors. theta energy: -43.541
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 108
Temperature: 1.200000
Total energy: -619.740669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.740669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.243156 (E_RNA)
where:
Base-Base interactions energy: -352.305
where: short stacking energy: -182.420
Base-Backbone interact. energy: -0.898
local terms energy: -267.040487
where:
bonds (distance) C4'-P energy: -56.477
bonds (distance) P-C4' energy: -56.538
flat angles C4'-P-C4' energy: -66.402
flat angles P-C4'-P energy: -46.037
tors. eta vs tors. theta energy: -41.586
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 108
Temperature: 1.250000
Total energy: -465.360812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.360812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.406211 (E_RNA)
where:
Base-Base interactions energy: -238.982
where: short stacking energy: -128.286
Base-Backbone interact. energy: -0.821
local terms energy: -225.603196
where:
bonds (distance) C4'-P energy: -60.506
bonds (distance) P-C4' energy: -64.310
flat angles C4'-P-C4' energy: -57.195
flat angles P-C4'-P energy: -27.370
tors. eta vs tors. theta energy: -16.222
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 108
Temperature: 1.300000
Total energy: -460.419391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.419391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.705086 (E_RNA)
where:
Base-Base interactions energy: -243.806
where: short stacking energy: -109.923
Base-Backbone interact. energy: -1.525
local terms energy: -215.373631
where:
bonds (distance) C4'-P energy: -62.650
bonds (distance) P-C4' energy: -60.997
flat angles C4'-P-C4' energy: -57.860
flat angles P-C4'-P energy: -31.947
tors. eta vs tors. theta energy: -1.919
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -433.799180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.799180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.046300 (E_RNA)
where:
Base-Base interactions energy: -256.299
where: short stacking energy: -129.481
Base-Backbone interact. energy: -0.483
local terms energy: -177.264451
where:
bonds (distance) C4'-P energy: -39.711
bonds (distance) P-C4' energy: -45.269
flat angles C4'-P-C4' energy: -66.720
flat angles P-C4'-P energy: -25.534
tors. eta vs tors. theta energy: -0.030
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -1052.162064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.162064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.347764 (E_RNA)
where:
Base-Base interactions energy: -688.696
where: short stacking energy: -311.643
Base-Backbone interact. energy: -1.590
local terms energy: -362.060988
where:
bonds (distance) C4'-P energy: -70.800
bonds (distance) P-C4' energy: -76.280
flat angles C4'-P-C4' energy: -71.033
flat angles P-C4'-P energy: -47.801
tors. eta vs tors. theta energy: -96.148
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 109
Temperature: 0.950000
Total energy: -996.945289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.945289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.026144 (E_RNA)
where:
Base-Base interactions energy: -665.802
where: short stacking energy: -286.133
Base-Backbone interact. energy: -0.390
local terms energy: -330.834375
where:
bonds (distance) C4'-P energy: -75.635
bonds (distance) P-C4' energy: -65.030
flat angles C4'-P-C4' energy: -70.381
flat angles P-C4'-P energy: -44.400
tors. eta vs tors. theta energy: -75.388
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 109
Temperature: 1.000000
Total energy: -952.440630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.440630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.676197 (E_RNA)
where:
Base-Base interactions energy: -616.381
where: short stacking energy: -257.407
Base-Backbone interact. energy: -1.212
local terms energy: -335.083041
where:
bonds (distance) C4'-P energy: -62.606
bonds (distance) P-C4' energy: -76.084
flat angles C4'-P-C4' energy: -75.039
flat angles P-C4'-P energy: -50.204
tors. eta vs tors. theta energy: -71.151
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 109
Temperature: 1.050000
Total energy: -840.080000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.080000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.244521 (E_RNA)
where:
Base-Base interactions energy: -528.843
where: short stacking energy: -243.346
Base-Backbone interact. energy: 0.528
local terms energy: -311.929187
where:
bonds (distance) C4'-P energy: -66.509
bonds (distance) P-C4' energy: -57.187
flat angles C4'-P-C4' energy: -67.541
flat angles P-C4'-P energy: -46.180
tors. eta vs tors. theta energy: -74.513
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 109
Temperature: 1.100000
Total energy: -788.457181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.457181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.585326 (E_RNA)
where:
Base-Base interactions energy: -485.040
where: short stacking energy: -214.749
Base-Backbone interact. energy: 0.526
local terms energy: -304.071117
where:
bonds (distance) C4'-P energy: -68.035
bonds (distance) P-C4' energy: -75.838
flat angles C4'-P-C4' energy: -63.102
flat angles P-C4'-P energy: -38.618
tors. eta vs tors. theta energy: -58.479
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 109
Temperature: 1.150000
Total energy: -606.152737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.152737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.217995 (E_RNA)
where:
Base-Base interactions energy: -346.982
where: short stacking energy: -166.395
Base-Backbone interact. energy: -0.589
local terms energy: -258.647246
where:
bonds (distance) C4'-P energy: -61.106
bonds (distance) P-C4' energy: -59.753
flat angles C4'-P-C4' energy: -67.662
flat angles P-C4'-P energy: -44.599
tors. eta vs tors. theta energy: -25.528
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 109
Temperature: 1.200000
Total energy: -525.588917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.588917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.818789 (E_RNA)
where:
Base-Base interactions energy: -277.654
where: short stacking energy: -141.016
Base-Backbone interact. energy: -1.048
local terms energy: -247.116852
where:
bonds (distance) C4'-P energy: -61.324
bonds (distance) P-C4' energy: -70.349
flat angles C4'-P-C4' energy: -65.722
flat angles P-C4'-P energy: -31.155
tors. eta vs tors. theta energy: -18.567
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 109
Temperature: 1.250000
Total energy: -490.667084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.667084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.966816 (E_RNA)
where:
Base-Base interactions energy: -247.619
where: short stacking energy: -128.488
Base-Backbone interact. energy: -2.015
local terms energy: -241.333051
where:
bonds (distance) C4'-P energy: -50.749
bonds (distance) P-C4' energy: -56.292
flat angles C4'-P-C4' energy: -64.416
flat angles P-C4'-P energy: -38.977
tors. eta vs tors. theta energy: -30.900
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 109
Temperature: 1.300000
Total energy: -467.745857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.745857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.273417 (E_RNA)
where:
Base-Base interactions energy: -274.715
where: short stacking energy: -144.574
Base-Backbone interact. energy: -0.061
local terms energy: -193.497888
where:
bonds (distance) C4'-P energy: -47.615
bonds (distance) P-C4' energy: -62.701
flat angles C4'-P-C4' energy: -46.090
flat angles P-C4'-P energy: -19.789
tors. eta vs tors. theta energy: -17.303
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -478.013049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.013049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.390519 (E_RNA)
where:
Base-Base interactions energy: -257.744
where: short stacking energy: -126.480
Base-Backbone interact. energy: 1.782
local terms energy: -222.428752
where:
bonds (distance) C4'-P energy: -76.538
bonds (distance) P-C4' energy: -56.358
flat angles C4'-P-C4' energy: -43.367
flat angles P-C4'-P energy: -33.457
tors. eta vs tors. theta energy: -12.708
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -1044.293041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.293041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.527783 (E_RNA)
where:
Base-Base interactions energy: -668.734
where: short stacking energy: -306.921
Base-Backbone interact. energy: -0.082
local terms energy: -375.712107
where:
bonds (distance) C4'-P energy: -73.155
bonds (distance) P-C4' energy: -76.890
flat angles C4'-P-C4' energy: -75.808
flat angles P-C4'-P energy: -53.301
tors. eta vs tors. theta energy: -96.558
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 110
Temperature: 0.950000
Total energy: -977.460063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.460063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.674136 (E_RNA)
where:
Base-Base interactions energy: -688.572
where: short stacking energy: -278.607
Base-Backbone interact. energy: 0.504
local terms energy: -289.606161
where:
bonds (distance) C4'-P energy: -63.127
bonds (distance) P-C4' energy: -60.780
flat angles C4'-P-C4' energy: -58.068
flat angles P-C4'-P energy: -38.242
tors. eta vs tors. theta energy: -69.388
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 110
Temperature: 1.000000
Total energy: -969.813578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.813578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.860767 (E_RNA)
where:
Base-Base interactions energy: -629.608
where: short stacking energy: -264.801
Base-Backbone interact. energy: -1.208
local terms energy: -339.044935
where:
bonds (distance) C4'-P energy: -57.300
bonds (distance) P-C4' energy: -82.232
flat angles C4'-P-C4' energy: -74.741
flat angles P-C4'-P energy: -46.850
tors. eta vs tors. theta energy: -77.922
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 110
Temperature: 1.050000
Total energy: -837.944111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.944111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.072145 (E_RNA)
where:
Base-Base interactions energy: -530.808
where: short stacking energy: -232.653
Base-Backbone interact. energy: -2.467
local terms energy: -304.797186
where:
bonds (distance) C4'-P energy: -69.740
bonds (distance) P-C4' energy: -58.772
flat angles C4'-P-C4' energy: -74.576
flat angles P-C4'-P energy: -41.934
tors. eta vs tors. theta energy: -59.776
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 110
Temperature: 1.100000
Total energy: -774.284623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.284623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.388153 (E_RNA)
where:
Base-Base interactions energy: -493.074
where: short stacking energy: -216.347
Base-Backbone interact. energy: -1.081
local terms energy: -280.233263
where:
bonds (distance) C4'-P energy: -62.729
bonds (distance) P-C4' energy: -62.160
flat angles C4'-P-C4' energy: -65.422
flat angles P-C4'-P energy: -35.664
tors. eta vs tors. theta energy: -54.258
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 110
Temperature: 1.150000
Total energy: -586.024666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.024666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.261582 (E_RNA)
where:
Base-Base interactions energy: -336.125
where: short stacking energy: -167.943
Base-Backbone interact. energy: 0.464
local terms energy: -250.600859
where:
bonds (distance) C4'-P energy: -52.502
bonds (distance) P-C4' energy: -66.000
flat angles C4'-P-C4' energy: -66.863
flat angles P-C4'-P energy: -35.432
tors. eta vs tors. theta energy: -29.803
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 110
Temperature: 1.200000
Total energy: -523.468937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.468937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.702530 (E_RNA)
where:
Base-Base interactions energy: -287.944
where: short stacking energy: -154.071
Base-Backbone interact. energy: 0.031
local terms energy: -235.789658
where:
bonds (distance) C4'-P energy: -60.202
bonds (distance) P-C4' energy: -61.256
flat angles C4'-P-C4' energy: -59.659
flat angles P-C4'-P energy: -44.799
tors. eta vs tors. theta energy: -9.873
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 110
Temperature: 1.250000
Total energy: -470.286675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.286675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.805400 (E_RNA)
where:
Base-Base interactions energy: -233.442
where: short stacking energy: -125.639
Base-Backbone interact. energy: -1.735
local terms energy: -235.628476
where:
bonds (distance) C4'-P energy: -60.697
bonds (distance) P-C4' energy: -61.127
flat angles C4'-P-C4' energy: -57.230
flat angles P-C4'-P energy: -46.350
tors. eta vs tors. theta energy: -10.225
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 110
Temperature: 1.300000
Total energy: -446.767217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.767217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.956208 (E_RNA)
where:
Base-Base interactions energy: -236.915
where: short stacking energy: -111.102
Base-Backbone interact. energy: -2.369
local terms energy: -207.672715
where:
bonds (distance) C4'-P energy: -47.159
bonds (distance) P-C4' energy: -62.108
flat angles C4'-P-C4' energy: -50.873
flat angles P-C4'-P energy: -38.814
tors. eta vs tors. theta energy: -8.718
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -412.162591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.162591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.321543 (E_RNA)
where:
Base-Base interactions energy: -217.682
where: short stacking energy: -96.016
Base-Backbone interact. energy: -2.279
local terms energy: -192.360002
where:
bonds (distance) C4'-P energy: -52.166
bonds (distance) P-C4' energy: -61.640
flat angles C4'-P-C4' energy: -49.133
flat angles P-C4'-P energy: -28.879
tors. eta vs tors. theta energy: -0.542
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -1048.431595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.431595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.477820 (E_RNA)
where:
Base-Base interactions energy: -692.151
where: short stacking energy: -302.298
Base-Backbone interact. energy: -3.796
local terms energy: -352.530328
where:
bonds (distance) C4'-P energy: -73.292
bonds (distance) P-C4' energy: -63.251
flat angles C4'-P-C4' energy: -73.252
flat angles P-C4'-P energy: -41.231
tors. eta vs tors. theta energy: -101.505
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 111
Temperature: 0.950000
Total energy: -994.319889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.319889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.352270 (E_RNA)
where:
Base-Base interactions energy: -670.637
where: short stacking energy: -299.565
Base-Backbone interact. energy: 1.880
local terms energy: -325.595797
where:
bonds (distance) C4'-P energy: -59.184
bonds (distance) P-C4' energy: -71.233
flat angles C4'-P-C4' energy: -68.673
flat angles P-C4'-P energy: -42.752
tors. eta vs tors. theta energy: -83.755
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 111
Temperature: 1.000000
Total energy: -951.881870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.881870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.347327 (E_RNA)
where:
Base-Base interactions energy: -624.740
where: short stacking energy: -269.414
Base-Backbone interact. energy: 0.309
local terms energy: -327.915826
where:
bonds (distance) C4'-P energy: -61.722
bonds (distance) P-C4' energy: -65.493
flat angles C4'-P-C4' energy: -66.814
flat angles P-C4'-P energy: -53.001
tors. eta vs tors. theta energy: -80.886
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 111
Temperature: 1.050000
Total energy: -850.622607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.622607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.802996 (E_RNA)
where:
Base-Base interactions energy: -545.408
where: short stacking energy: -250.209
Base-Backbone interact. energy: -1.523
local terms energy: -303.872017
where:
bonds (distance) C4'-P energy: -63.643
bonds (distance) P-C4' energy: -55.232
flat angles C4'-P-C4' energy: -73.002
flat angles P-C4'-P energy: -42.163
tors. eta vs tors. theta energy: -69.832
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 111
Temperature: 1.100000
Total energy: -777.132522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.132522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.395621 (E_RNA)
where:
Base-Base interactions energy: -489.215
where: short stacking energy: -206.046
Base-Backbone interact. energy: -2.041
local terms energy: -286.140482
where:
bonds (distance) C4'-P energy: -61.039
bonds (distance) P-C4' energy: -62.358
flat angles C4'-P-C4' energy: -62.888
flat angles P-C4'-P energy: -47.741
tors. eta vs tors. theta energy: -52.115
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 111
Temperature: 1.150000
Total energy: -569.408095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.408095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.978627 (E_RNA)
where:
Base-Base interactions energy: -334.250
where: short stacking energy: -168.942
Base-Backbone interact. energy: -1.630
local terms energy: -234.098614
where:
bonds (distance) C4'-P energy: -62.091
bonds (distance) P-C4' energy: -57.850
flat angles C4'-P-C4' energy: -46.670
flat angles P-C4'-P energy: -32.999
tors. eta vs tors. theta energy: -34.488
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 111
Temperature: 1.200000
Total energy: -498.488643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.488643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.754451 (E_RNA)
where:
Base-Base interactions energy: -261.914
where: short stacking energy: -129.330
Base-Backbone interact. energy: -1.609
local terms energy: -235.231887
where:
bonds (distance) C4'-P energy: -59.942
bonds (distance) P-C4' energy: -63.005
flat angles C4'-P-C4' energy: -61.265
flat angles P-C4'-P energy: -37.915
tors. eta vs tors. theta energy: -13.104
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 111
Temperature: 1.250000
Total energy: -491.847049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.847049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.478250 (E_RNA)
where:
Base-Base interactions energy: -273.296
where: short stacking energy: -147.601
Base-Backbone interact. energy: 0.326
local terms energy: -219.507915
where:
bonds (distance) C4'-P energy: -59.564
bonds (distance) P-C4' energy: -57.866
flat angles C4'-P-C4' energy: -57.457
flat angles P-C4'-P energy: -23.117
tors. eta vs tors. theta energy: -21.505
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 111
Temperature: 1.300000
Total energy: -425.802409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.802409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.159796 (E_RNA)
where:
Base-Base interactions energy: -228.924
where: short stacking energy: -124.232
Base-Backbone interact. energy: 2.010
local terms energy: -202.245894
where:
bonds (distance) C4'-P energy: -57.970
bonds (distance) P-C4' energy: -54.122
flat angles C4'-P-C4' energy: -59.637
flat angles P-C4'-P energy: -25.503
tors. eta vs tors. theta energy: -5.013
Dist. restrs. and SS energy: 3.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -436.698652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.698652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.790197 (E_RNA)
where:
Base-Base interactions energy: -253.621
where: short stacking energy: -114.575
Base-Backbone interact. energy: -0.869
local terms energy: -182.300200
where:
bonds (distance) C4'-P energy: -40.755
bonds (distance) P-C4' energy: -60.896
flat angles C4'-P-C4' energy: -34.855
flat angles P-C4'-P energy: -31.914
tors. eta vs tors. theta energy: -13.881
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -1050.631349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.631349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.861738 (E_RNA)
where:
Base-Base interactions energy: -715.602
where: short stacking energy: -318.587
Base-Backbone interact. energy: -2.234
local terms energy: -333.026092
where:
bonds (distance) C4'-P energy: -57.658
bonds (distance) P-C4' energy: -60.126
flat angles C4'-P-C4' energy: -75.161
flat angles P-C4'-P energy: -45.118
tors. eta vs tors. theta energy: -94.962
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 112
Temperature: 0.950000
Total energy: -989.667059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.667059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.701996 (E_RNA)
where:
Base-Base interactions energy: -663.182
where: short stacking energy: -281.966
Base-Backbone interact. energy: -2.192
local terms energy: -324.327832
where:
bonds (distance) C4'-P energy: -60.426
bonds (distance) P-C4' energy: -66.850
flat angles C4'-P-C4' energy: -70.226
flat angles P-C4'-P energy: -44.773
tors. eta vs tors. theta energy: -82.054
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 112
Temperature: 1.000000
Total energy: -926.116094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.116094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.116094 (E_RNA)
where:
Base-Base interactions energy: -605.846
where: short stacking energy: -265.155
Base-Backbone interact. energy: 1.451
local terms energy: -321.720269
where:
bonds (distance) C4'-P energy: -69.962
bonds (distance) P-C4' energy: -59.290
flat angles C4'-P-C4' energy: -66.847
flat angles P-C4'-P energy: -43.019
tors. eta vs tors. theta energy: -82.603
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 112
Temperature: 1.050000
Total energy: -870.902323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.902323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.099259 (E_RNA)
where:
Base-Base interactions energy: -535.329
where: short stacking energy: -242.949
Base-Backbone interact. energy: -0.790
local terms energy: -334.980981
where:
bonds (distance) C4'-P energy: -62.705
bonds (distance) P-C4' energy: -67.785
flat angles C4'-P-C4' energy: -72.747
flat angles P-C4'-P energy: -53.540
tors. eta vs tors. theta energy: -78.204
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 112
Temperature: 1.100000
Total energy: -805.747163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.747163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.113776 (E_RNA)
where:
Base-Base interactions energy: -502.658
where: short stacking energy: -229.335
Base-Backbone interact. energy: -0.524
local terms energy: -302.931971
where:
bonds (distance) C4'-P energy: -54.187
bonds (distance) P-C4' energy: -67.263
flat angles C4'-P-C4' energy: -69.678
flat angles P-C4'-P energy: -41.765
tors. eta vs tors. theta energy: -70.039
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 112
Temperature: 1.150000
Total energy: -534.201204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.201204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.641924 (E_RNA)
where:
Base-Base interactions energy: -294.550
where: short stacking energy: -153.061
Base-Backbone interact. energy: -1.150
local terms energy: -238.941915
where:
bonds (distance) C4'-P energy: -65.067
bonds (distance) P-C4' energy: -57.473
flat angles C4'-P-C4' energy: -47.226
flat angles P-C4'-P energy: -31.231
tors. eta vs tors. theta energy: -37.945
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 112
Temperature: 1.200000
Total energy: -510.979888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.979888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.797353 (E_RNA)
where:
Base-Base interactions energy: -268.642
where: short stacking energy: -140.806
Base-Backbone interact. energy: -0.679
local terms energy: -242.476403
where:
bonds (distance) C4'-P energy: -57.711
bonds (distance) P-C4' energy: -70.868
flat angles C4'-P-C4' energy: -63.521
flat angles P-C4'-P energy: -23.397
tors. eta vs tors. theta energy: -26.980
Dist. restrs. and SS energy: 0.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 112
Temperature: 1.250000
Total energy: -497.146359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.146359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.264861 (E_RNA)
where:
Base-Base interactions energy: -278.314
where: short stacking energy: -148.934
Base-Backbone interact. energy: 3.331
local terms energy: -222.281660
where:
bonds (distance) C4'-P energy: -47.157
bonds (distance) P-C4' energy: -46.691
flat angles C4'-P-C4' energy: -69.034
flat angles P-C4'-P energy: -42.175
tors. eta vs tors. theta energy: -17.225
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 112
Temperature: 1.300000
Total energy: -456.604079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.604079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.884141 (E_RNA)
where:
Base-Base interactions energy: -256.896
where: short stacking energy: -135.413
Base-Backbone interact. energy: 1.594
local terms energy: -201.582441
where:
bonds (distance) C4'-P energy: -57.943
bonds (distance) P-C4' energy: -54.274
flat angles C4'-P-C4' energy: -54.722
flat angles P-C4'-P energy: -18.210
tors. eta vs tors. theta energy: -16.434
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -435.097120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.097120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.552110 (E_RNA)
where:
Base-Base interactions energy: -249.775
where: short stacking energy: -105.238
Base-Backbone interact. energy: -1.469
local terms energy: -184.307357
where:
bonds (distance) C4'-P energy: -56.604
bonds (distance) P-C4' energy: -64.808
flat angles C4'-P-C4' energy: -47.695
flat angles P-C4'-P energy: -29.550
tors. eta vs tors. theta energy: 14.349
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -1038.583875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.583875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.850030 (E_RNA)
where:
Base-Base interactions energy: -702.788
where: short stacking energy: -300.609
Base-Backbone interact. energy: -3.595
local terms energy: -332.467170
where:
bonds (distance) C4'-P energy: -70.961
bonds (distance) P-C4' energy: -69.604
flat angles C4'-P-C4' energy: -67.167
flat angles P-C4'-P energy: -34.902
tors. eta vs tors. theta energy: -89.834
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 113
Temperature: 0.950000
Total energy: -991.470848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.470848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.492168 (E_RNA)
where:
Base-Base interactions energy: -674.845
where: short stacking energy: -309.754
Base-Backbone interact. energy: 2.002
local terms energy: -318.648468
where:
bonds (distance) C4'-P energy: -58.284
bonds (distance) P-C4' energy: -64.378
flat angles C4'-P-C4' energy: -70.282
flat angles P-C4'-P energy: -38.742
tors. eta vs tors. theta energy: -86.963
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 113
Temperature: 1.000000
Total energy: -950.532895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.532895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.624017 (E_RNA)
where:
Base-Base interactions energy: -636.306
where: short stacking energy: -269.656
Base-Backbone interact. energy: -0.681
local terms energy: -313.636859
where:
bonds (distance) C4'-P energy: -57.747
bonds (distance) P-C4' energy: -59.195
flat angles C4'-P-C4' energy: -72.037
flat angles P-C4'-P energy: -41.093
tors. eta vs tors. theta energy: -83.564
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 113
Temperature: 1.050000
Total energy: -866.529087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.529087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.947978 (E_RNA)
where:
Base-Base interactions energy: -561.798
where: short stacking energy: -263.228
Base-Backbone interact. energy: -2.287
local terms energy: -302.863561
where:
bonds (distance) C4'-P energy: -69.715
bonds (distance) P-C4' energy: -59.639
flat angles C4'-P-C4' energy: -56.970
flat angles P-C4'-P energy: -46.667
tors. eta vs tors. theta energy: -69.873
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 113
Temperature: 1.100000
Total energy: -788.455417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.455417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.545751 (E_RNA)
where:
Base-Base interactions energy: -497.721
where: short stacking energy: -231.439
Base-Backbone interact. energy: -2.991
local terms energy: -287.834271
where:
bonds (distance) C4'-P energy: -60.322
bonds (distance) P-C4' energy: -71.234
flat angles C4'-P-C4' energy: -62.349
flat angles P-C4'-P energy: -39.587
tors. eta vs tors. theta energy: -54.343
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 113
Temperature: 1.150000
Total energy: -538.763405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.763405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.781742 (E_RNA)
where:
Base-Base interactions energy: -285.720
where: short stacking energy: -160.918
Base-Backbone interact. energy: -1.621
local terms energy: -252.440918
where:
bonds (distance) C4'-P energy: -64.072
bonds (distance) P-C4' energy: -69.739
flat angles C4'-P-C4' energy: -52.547
flat angles P-C4'-P energy: -46.464
tors. eta vs tors. theta energy: -19.619
Dist. restrs. and SS energy: 1.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 113
Temperature: 1.200000
Total energy: -514.736395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.736395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.439265 (E_RNA)
where:
Base-Base interactions energy: -282.906
where: short stacking energy: -139.463
Base-Backbone interact. energy: -0.614
local terms energy: -231.919583
where:
bonds (distance) C4'-P energy: -58.585
bonds (distance) P-C4' energy: -62.559
flat angles C4'-P-C4' energy: -52.173
flat angles P-C4'-P energy: -45.510
tors. eta vs tors. theta energy: -13.092
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 113
Temperature: 1.250000
Total energy: -467.688044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.688044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.253678 (E_RNA)
where:
Base-Base interactions energy: -234.853
where: short stacking energy: -116.770
Base-Backbone interact. energy: 0.120
local terms energy: -233.520368
where:
bonds (distance) C4'-P energy: -66.252
bonds (distance) P-C4' energy: -58.556
flat angles C4'-P-C4' energy: -62.556
flat angles P-C4'-P energy: -42.397
tors. eta vs tors. theta energy: -3.759
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 113
Temperature: 1.300000
Total energy: -479.132802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.132802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.409695 (E_RNA)
where:
Base-Base interactions energy: -266.021
where: short stacking energy: -151.457
Base-Backbone interact. energy: 1.819
local terms energy: -215.208099
where:
bonds (distance) C4'-P energy: -51.146
bonds (distance) P-C4' energy: -60.220
flat angles C4'-P-C4' energy: -53.620
flat angles P-C4'-P energy: -29.667
tors. eta vs tors. theta energy: -20.555
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -398.502638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.502638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.925385 (E_RNA)
where:
Base-Base interactions energy: -209.707
where: short stacking energy: -87.850
Base-Backbone interact. energy: -0.873
local terms energy: -188.344660
where:
bonds (distance) C4'-P energy: -55.264
bonds (distance) P-C4' energy: -62.262
flat angles C4'-P-C4' energy: -50.539
flat angles P-C4'-P energy: -28.732
tors. eta vs tors. theta energy: 8.452
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -1042.567924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.567924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.634909 (E_RNA)
where:
Base-Base interactions energy: -665.528
where: short stacking energy: -287.224
Base-Backbone interact. energy: 1.920
local terms energy: -379.026963
where:
bonds (distance) C4'-P energy: -69.327
bonds (distance) P-C4' energy: -73.756
flat angles C4'-P-C4' energy: -83.409
flat angles P-C4'-P energy: -59.447
tors. eta vs tors. theta energy: -93.088
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 114
Temperature: 0.950000
Total energy: -988.394839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.394839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.651808 (E_RNA)
where:
Base-Base interactions energy: -663.447
where: short stacking energy: -295.497
Base-Backbone interact. energy: -0.978
local terms energy: -324.227534
where:
bonds (distance) C4'-P energy: -67.224
bonds (distance) P-C4' energy: -56.477
flat angles C4'-P-C4' energy: -69.294
flat angles P-C4'-P energy: -42.190
tors. eta vs tors. theta energy: -89.043
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 114
Temperature: 1.000000
Total energy: -945.301509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.301509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.790429 (E_RNA)
where:
Base-Base interactions energy: -622.881
where: short stacking energy: -272.408
Base-Backbone interact. energy: 1.519
local terms energy: -324.428050
where:
bonds (distance) C4'-P energy: -62.988
bonds (distance) P-C4' energy: -72.299
flat angles C4'-P-C4' energy: -70.882
flat angles P-C4'-P energy: -43.106
tors. eta vs tors. theta energy: -75.153
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 114
Temperature: 1.050000
Total energy: -839.483776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.483776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.589082 (E_RNA)
where:
Base-Base interactions energy: -518.098
where: short stacking energy: -231.370
Base-Backbone interact. energy: -0.066
local terms energy: -321.424238
where:
bonds (distance) C4'-P energy: -62.564
bonds (distance) P-C4' energy: -68.297
flat angles C4'-P-C4' energy: -77.920
flat angles P-C4'-P energy: -47.709
tors. eta vs tors. theta energy: -64.934
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 114
Temperature: 1.100000
Total energy: -775.097535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.097535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.313033 (E_RNA)
where:
Base-Base interactions energy: -489.710
where: short stacking energy: -229.835
Base-Backbone interact. energy: -0.459
local terms energy: -285.144831
where:
bonds (distance) C4'-P energy: -66.985
bonds (distance) P-C4' energy: -59.533
flat angles C4'-P-C4' energy: -53.828
flat angles P-C4'-P energy: -28.934
tors. eta vs tors. theta energy: -75.865
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 114
Temperature: 1.150000
Total energy: -546.475330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.475330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.618180 (E_RNA)
where:
Base-Base interactions energy: -290.846
where: short stacking energy: -152.613
Base-Backbone interact. energy: 0.149
local terms energy: -255.920642
where:
bonds (distance) C4'-P energy: -58.704
bonds (distance) P-C4' energy: -71.078
flat angles C4'-P-C4' energy: -69.443
flat angles P-C4'-P energy: -36.145
tors. eta vs tors. theta energy: -20.551
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 114
Temperature: 1.200000
Total energy: -523.876428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.876428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.133918 (E_RNA)
where:
Base-Base interactions energy: -281.189
where: short stacking energy: -155.603
Base-Backbone interact. energy: 2.670
local terms energy: -246.615835
where:
bonds (distance) C4'-P energy: -74.614
bonds (distance) P-C4' energy: -61.388
flat angles C4'-P-C4' energy: -51.916
flat angles P-C4'-P energy: -39.679
tors. eta vs tors. theta energy: -19.019
Dist. restrs. and SS energy: 1.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 114
Temperature: 1.250000
Total energy: -510.873359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.873359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.984974 (E_RNA)
where:
Base-Base interactions energy: -310.491
where: short stacking energy: -127.901
Base-Backbone interact. energy: 2.132
local terms energy: -202.626334
where:
bonds (distance) C4'-P energy: -61.661
bonds (distance) P-C4' energy: -52.691
flat angles C4'-P-C4' energy: -52.084
flat angles P-C4'-P energy: -33.015
tors. eta vs tors. theta energy: -3.176
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 114
Temperature: 1.300000
Total energy: -471.648198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.648198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.544402 (E_RNA)
where:
Base-Base interactions energy: -235.686
where: short stacking energy: -126.424
Base-Backbone interact. energy: -0.325
local terms energy: -236.533166
where:
bonds (distance) C4'-P energy: -63.985
bonds (distance) P-C4' energy: -55.954
flat angles C4'-P-C4' energy: -63.168
flat angles P-C4'-P energy: -38.585
tors. eta vs tors. theta energy: -14.841
Dist. restrs. and SS energy: 0.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -436.212003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.212003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.423668 (E_RNA)
where:
Base-Base interactions energy: -223.465
where: short stacking energy: -113.970
Base-Backbone interact. energy: -1.381
local terms energy: -211.577125
where:
bonds (distance) C4'-P energy: -52.851
bonds (distance) P-C4' energy: -68.318
flat angles C4'-P-C4' energy: -47.285
flat angles P-C4'-P energy: -30.648
tors. eta vs tors. theta energy: -12.475
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -1007.265825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.265825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.323751 (E_RNA)
where:
Base-Base interactions energy: -647.700
where: short stacking energy: -287.187
Base-Backbone interact. energy: -1.983
local terms energy: -357.640334
where:
bonds (distance) C4'-P energy: -64.601
bonds (distance) P-C4' energy: -72.168
flat angles C4'-P-C4' energy: -79.982
flat angles P-C4'-P energy: -48.704
tors. eta vs tors. theta energy: -92.186
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 115
Temperature: 0.950000
Total energy: -967.055449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.055449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.055449 (E_RNA)
where:
Base-Base interactions energy: -650.221
where: short stacking energy: -275.983
Base-Backbone interact. energy: -1.713
local terms energy: -315.121273
where:
bonds (distance) C4'-P energy: -74.637
bonds (distance) P-C4' energy: -64.862
flat angles C4'-P-C4' energy: -56.898
flat angles P-C4'-P energy: -43.261
tors. eta vs tors. theta energy: -75.464
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 115
Temperature: 1.000000
Total energy: -980.766790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.766790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.985741 (E_RNA)
where:
Base-Base interactions energy: -654.757
where: short stacking energy: -278.639
Base-Backbone interact. energy: -0.253
local terms energy: -325.975740
where:
bonds (distance) C4'-P energy: -62.145
bonds (distance) P-C4' energy: -73.457
flat angles C4'-P-C4' energy: -61.011
flat angles P-C4'-P energy: -51.811
tors. eta vs tors. theta energy: -77.551
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 115
Temperature: 1.050000
Total energy: -837.726335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.726335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.215720 (E_RNA)
where:
Base-Base interactions energy: -526.389
where: short stacking energy: -239.704
Base-Backbone interact. energy: -1.900
local terms energy: -309.926547
where:
bonds (distance) C4'-P energy: -62.498
bonds (distance) P-C4' energy: -70.382
flat angles C4'-P-C4' energy: -58.722
flat angles P-C4'-P energy: -42.854
tors. eta vs tors. theta energy: -75.471
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 115
Temperature: 1.100000
Total energy: -740.744786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.744786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.888549 (E_RNA)
where:
Base-Base interactions energy: -458.590
where: short stacking energy: -205.044
Base-Backbone interact. energy: -0.627
local terms energy: -281.671413
where:
bonds (distance) C4'-P energy: -57.939
bonds (distance) P-C4' energy: -62.787
flat angles C4'-P-C4' energy: -65.365
flat angles P-C4'-P energy: -36.230
tors. eta vs tors. theta energy: -59.350
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 115
Temperature: 1.150000
Total energy: -529.522686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.522686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.923361 (E_RNA)
where:
Base-Base interactions energy: -295.020
where: short stacking energy: -178.785
Base-Backbone interact. energy: 1.590
local terms energy: -236.493144
where:
bonds (distance) C4'-P energy: -57.069
bonds (distance) P-C4' energy: -54.141
flat angles C4'-P-C4' energy: -52.414
flat angles P-C4'-P energy: -42.817
tors. eta vs tors. theta energy: -30.053
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 115
Temperature: 1.200000
Total energy: -504.864118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.864118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.938572 (E_RNA)
where:
Base-Base interactions energy: -243.261
where: short stacking energy: -114.283
Base-Backbone interact. energy: -0.647
local terms energy: -261.030766
where:
bonds (distance) C4'-P energy: -68.043
bonds (distance) P-C4' energy: -66.176
flat angles C4'-P-C4' energy: -69.129
flat angles P-C4'-P energy: -34.513
tors. eta vs tors. theta energy: -23.171
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 115
Temperature: 1.250000
Total energy: -469.164656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.164656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.487467 (E_RNA)
where:
Base-Base interactions energy: -251.808
where: short stacking energy: -129.049
Base-Backbone interact. energy: 1.885
local terms energy: -219.564815
where:
bonds (distance) C4'-P energy: -59.035
bonds (distance) P-C4' energy: -66.231
flat angles C4'-P-C4' energy: -46.195
flat angles P-C4'-P energy: -30.043
tors. eta vs tors. theta energy: -18.060
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 115
Temperature: 1.300000
Total energy: -427.546086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.546086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.813411 (E_RNA)
where:
Base-Base interactions energy: -226.831
where: short stacking energy: -112.295
Base-Backbone interact. energy: -1.667
local terms energy: -199.315152
where:
bonds (distance) C4'-P energy: -48.872
bonds (distance) P-C4' energy: -61.212
flat angles C4'-P-C4' energy: -64.823
flat angles P-C4'-P energy: -21.260
tors. eta vs tors. theta energy: -3.149
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -411.556498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.556498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.120846 (E_RNA)
where:
Base-Base interactions energy: -207.999
where: short stacking energy: -79.262
Base-Backbone interact. energy: -2.023
local terms energy: -202.098585
where:
bonds (distance) C4'-P energy: -54.568
bonds (distance) P-C4' energy: -75.685
flat angles C4'-P-C4' energy: -46.410
flat angles P-C4'-P energy: -33.952
tors. eta vs tors. theta energy: 8.517
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -1015.469727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.469727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.649206 (E_RNA)
where:
Base-Base interactions energy: -661.734
where: short stacking energy: -279.671
Base-Backbone interact. energy: -1.931
local terms energy: -351.984208
where:
bonds (distance) C4'-P energy: -67.119
bonds (distance) P-C4' energy: -73.196
flat angles C4'-P-C4' energy: -77.531
flat angles P-C4'-P energy: -47.751
tors. eta vs tors. theta energy: -86.388
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 116
Temperature: 0.950000
Total energy: -954.483909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.483909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.526033 (E_RNA)
where:
Base-Base interactions energy: -629.200
where: short stacking energy: -280.717
Base-Backbone interact. energy: -0.549
local terms energy: -324.776656
where:
bonds (distance) C4'-P energy: -66.175
bonds (distance) P-C4' energy: -71.263
flat angles C4'-P-C4' energy: -61.130
flat angles P-C4'-P energy: -46.050
tors. eta vs tors. theta energy: -80.158
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 116
Temperature: 1.000000
Total energy: -976.545703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.545703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.604931 (E_RNA)
where:
Base-Base interactions energy: -661.056
where: short stacking energy: -272.332
Base-Backbone interact. energy: 0.229
local terms energy: -315.777468
where:
bonds (distance) C4'-P energy: -60.006
bonds (distance) P-C4' energy: -61.352
flat angles C4'-P-C4' energy: -67.326
flat angles P-C4'-P energy: -46.424
tors. eta vs tors. theta energy: -80.670
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 116
Temperature: 1.050000
Total energy: -844.485110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.485110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.583221 (E_RNA)
where:
Base-Base interactions energy: -537.298
where: short stacking energy: -237.904
Base-Backbone interact. energy: -0.590
local terms energy: -306.694913
where:
bonds (distance) C4'-P energy: -62.880
bonds (distance) P-C4' energy: -56.082
flat angles C4'-P-C4' energy: -61.262
flat angles P-C4'-P energy: -57.032
tors. eta vs tors. theta energy: -69.439
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 116
Temperature: 1.100000
Total energy: -787.670079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.670079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.056910 (E_RNA)
where:
Base-Base interactions energy: -475.127
where: short stacking energy: -244.447
Base-Backbone interact. energy: -1.208
local terms energy: -311.720975
where:
bonds (distance) C4'-P energy: -72.725
bonds (distance) P-C4' energy: -64.024
flat angles C4'-P-C4' energy: -68.436
flat angles P-C4'-P energy: -44.397
tors. eta vs tors. theta energy: -62.138
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 116
Temperature: 1.150000
Total energy: -542.570946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.570946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.156616 (E_RNA)
where:
Base-Base interactions energy: -301.235
where: short stacking energy: -153.025
Base-Backbone interact. energy: 0.595
local terms energy: -242.516799
where:
bonds (distance) C4'-P energy: -51.985
bonds (distance) P-C4' energy: -60.987
flat angles C4'-P-C4' energy: -64.844
flat angles P-C4'-P energy: -39.195
tors. eta vs tors. theta energy: -25.505
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 116
Temperature: 1.200000
Total energy: -579.068963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.068963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.598422 (E_RNA)
where:
Base-Base interactions energy: -333.048
where: short stacking energy: -164.382
Base-Backbone interact. energy: -0.053
local terms energy: -246.498048
where:
bonds (distance) C4'-P energy: -57.665
bonds (distance) P-C4' energy: -52.760
flat angles C4'-P-C4' energy: -66.145
flat angles P-C4'-P energy: -30.580
tors. eta vs tors. theta energy: -39.348
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 116
Temperature: 1.250000
Total energy: -475.641240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.641240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.731455 (E_RNA)
where:
Base-Base interactions energy: -259.574
where: short stacking energy: -116.996
Base-Backbone interact. energy: -3.255
local terms energy: -212.902574
where:
bonds (distance) C4'-P energy: -38.016
bonds (distance) P-C4' energy: -71.348
flat angles C4'-P-C4' energy: -54.938
flat angles P-C4'-P energy: -30.096
tors. eta vs tors. theta energy: -18.505
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 116
Temperature: 1.300000
Total energy: -453.255989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.255989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.102528 (E_RNA)
where:
Base-Base interactions energy: -233.718
where: short stacking energy: -99.123
Base-Backbone interact. energy: -2.188
local terms energy: -218.196245
where:
bonds (distance) C4'-P energy: -56.442
bonds (distance) P-C4' energy: -57.494
flat angles C4'-P-C4' energy: -61.301
flat angles P-C4'-P energy: -32.925
tors. eta vs tors. theta energy: -10.035
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -443.435002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.435002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.954661 (E_RNA)
where:
Base-Base interactions energy: -237.192
where: short stacking energy: -111.620
Base-Backbone interact. energy: -1.857
local terms energy: -204.905769
where:
bonds (distance) C4'-P energy: -58.080
bonds (distance) P-C4' energy: -55.827
flat angles C4'-P-C4' energy: -43.215
flat angles P-C4'-P energy: -36.898
tors. eta vs tors. theta energy: -10.885
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -1035.670727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.670727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.824276 (E_RNA)
where:
Base-Base interactions energy: -676.624
where: short stacking energy: -310.387
Base-Backbone interact. energy: -0.788
local terms energy: -358.412194
where:
bonds (distance) C4'-P energy: -72.423
bonds (distance) P-C4' energy: -72.568
flat angles C4'-P-C4' energy: -79.306
flat angles P-C4'-P energy: -41.907
tors. eta vs tors. theta energy: -92.209
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 117
Temperature: 0.950000
Total energy: -1007.249768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.249768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.331538 (E_RNA)
where:
Base-Base interactions energy: -663.371
where: short stacking energy: -297.129
Base-Backbone interact. energy: 1.841
local terms energy: -345.801807
where:
bonds (distance) C4'-P energy: -72.803
bonds (distance) P-C4' energy: -68.010
flat angles C4'-P-C4' energy: -73.295
flat angles P-C4'-P energy: -52.962
tors. eta vs tors. theta energy: -78.733
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 117
Temperature: 1.000000
Total energy: -944.879852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.879852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.983088 (E_RNA)
where:
Base-Base interactions energy: -636.066
where: short stacking energy: -284.410
Base-Backbone interact. energy: -1.322
local terms energy: -307.595683
where:
bonds (distance) C4'-P energy: -66.843
bonds (distance) P-C4' energy: -58.447
flat angles C4'-P-C4' energy: -68.655
flat angles P-C4'-P energy: -39.671
tors. eta vs tors. theta energy: -73.980
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 117
Temperature: 1.050000
Total energy: -851.387443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.387443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.714705 (E_RNA)
where:
Base-Base interactions energy: -528.488
where: short stacking energy: -255.613
Base-Backbone interact. energy: -0.615
local terms energy: -322.612382
where:
bonds (distance) C4'-P energy: -58.532
bonds (distance) P-C4' energy: -64.767
flat angles C4'-P-C4' energy: -73.788
flat angles P-C4'-P energy: -41.608
tors. eta vs tors. theta energy: -83.917
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 117
Temperature: 1.100000
Total energy: -800.713315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.713315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.888626 (E_RNA)
where:
Base-Base interactions energy: -502.834
where: short stacking energy: -245.988
Base-Backbone interact. energy: -1.053
local terms energy: -297.001700
where:
bonds (distance) C4'-P energy: -55.496
bonds (distance) P-C4' energy: -63.843
flat angles C4'-P-C4' energy: -56.004
flat angles P-C4'-P energy: -44.714
tors. eta vs tors. theta energy: -76.945
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 117
Temperature: 1.150000
Total energy: -570.087564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.087564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.147633 (E_RNA)
where:
Base-Base interactions energy: -322.170
where: short stacking energy: -176.785
Base-Backbone interact. energy: 1.837
local terms energy: -250.814850
where:
bonds (distance) C4'-P energy: -53.349
bonds (distance) P-C4' energy: -60.020
flat angles C4'-P-C4' energy: -61.132
flat angles P-C4'-P energy: -42.091
tors. eta vs tors. theta energy: -34.223
Dist. restrs. and SS energy: 1.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 117
Temperature: 1.200000
Total energy: -517.569415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.569415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.075402 (E_RNA)
where:
Base-Base interactions energy: -272.963
where: short stacking energy: -136.679
Base-Backbone interact. energy: 0.624
local terms energy: -245.737064
where:
bonds (distance) C4'-P energy: -69.129
bonds (distance) P-C4' energy: -64.720
flat angles C4'-P-C4' energy: -56.298
flat angles P-C4'-P energy: -41.993
tors. eta vs tors. theta energy: -13.596
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 117
Temperature: 1.250000
Total energy: -486.474329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.474329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.051444 (E_RNA)
where:
Base-Base interactions energy: -253.506
where: short stacking energy: -137.320
Base-Backbone interact. energy: -0.085
local terms energy: -233.459664
where:
bonds (distance) C4'-P energy: -64.044
bonds (distance) P-C4' energy: -60.482
flat angles C4'-P-C4' energy: -54.288
flat angles P-C4'-P energy: -28.514
tors. eta vs tors. theta energy: -26.132
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 117
Temperature: 1.300000
Total energy: -463.529501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.529501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.176346 (E_RNA)
where:
Base-Base interactions energy: -250.978
where: short stacking energy: -121.599
Base-Backbone interact. energy: 0.965
local terms energy: -214.163086
where:
bonds (distance) C4'-P energy: -53.215
bonds (distance) P-C4' energy: -67.377
flat angles C4'-P-C4' energy: -50.496
flat angles P-C4'-P energy: -29.141
tors. eta vs tors. theta energy: -13.934
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -433.223991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.223991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.927645 (E_RNA)
where:
Base-Base interactions energy: -229.862
where: short stacking energy: -114.118
Base-Backbone interact. energy: -0.142
local terms energy: -203.923394
where:
bonds (distance) C4'-P energy: -60.637
bonds (distance) P-C4' energy: -58.503
flat angles C4'-P-C4' energy: -38.636
flat angles P-C4'-P energy: -24.916
tors. eta vs tors. theta energy: -21.231
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -1020.958650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.958650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.261237 (E_RNA)
where:
Base-Base interactions energy: -678.552
where: short stacking energy: -284.003
Base-Backbone interact. energy: -2.366
local terms energy: -340.342758
where:
bonds (distance) C4'-P energy: -71.278
bonds (distance) P-C4' energy: -64.625
flat angles C4'-P-C4' energy: -71.534
flat angles P-C4'-P energy: -48.679
tors. eta vs tors. theta energy: -84.226
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 118
Temperature: 0.950000
Total energy: -994.456752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.456752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.644490 (E_RNA)
where:
Base-Base interactions energy: -652.042
where: short stacking energy: -294.508
Base-Backbone interact. energy: 0.594
local terms energy: -343.196341
where:
bonds (distance) C4'-P energy: -73.166
bonds (distance) P-C4' energy: -67.621
flat angles C4'-P-C4' energy: -74.111
flat angles P-C4'-P energy: -48.392
tors. eta vs tors. theta energy: -79.906
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 118
Temperature: 1.000000
Total energy: -936.856046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.856046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.000989 (E_RNA)
where:
Base-Base interactions energy: -621.288
where: short stacking energy: -268.248
Base-Backbone interact. energy: -2.068
local terms energy: -313.645105
where:
bonds (distance) C4'-P energy: -58.816
bonds (distance) P-C4' energy: -68.277
flat angles C4'-P-C4' energy: -72.626
flat angles P-C4'-P energy: -46.984
tors. eta vs tors. theta energy: -66.941
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 118
Temperature: 1.050000
Total energy: -835.394076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.394076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.697289 (E_RNA)
where:
Base-Base interactions energy: -506.499
where: short stacking energy: -248.241
Base-Backbone interact. energy: 0.177
local terms energy: -329.375954
where:
bonds (distance) C4'-P energy: -67.108
bonds (distance) P-C4' energy: -67.786
flat angles C4'-P-C4' energy: -72.747
flat angles P-C4'-P energy: -46.025
tors. eta vs tors. theta energy: -75.709
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 118
Temperature: 1.100000
Total energy: -812.627713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.627713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.068220 (E_RNA)
where:
Base-Base interactions energy: -510.144
where: short stacking energy: -234.638
Base-Backbone interact. energy: -0.479
local terms energy: -302.444831
where:
bonds (distance) C4'-P energy: -59.483
bonds (distance) P-C4' energy: -69.001
flat angles C4'-P-C4' energy: -55.406
flat angles P-C4'-P energy: -47.845
tors. eta vs tors. theta energy: -70.710
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 118
Temperature: 1.150000
Total energy: -540.911706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.911706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.259566 (E_RNA)
where:
Base-Base interactions energy: -315.788
where: short stacking energy: -154.649
Base-Backbone interact. energy: -1.376
local terms energy: -224.095265
where:
bonds (distance) C4'-P energy: -61.263
bonds (distance) P-C4' energy: -46.287
flat angles C4'-P-C4' energy: -59.675
flat angles P-C4'-P energy: -30.904
tors. eta vs tors. theta energy: -25.967
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 118
Temperature: 1.200000
Total energy: -504.092314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.092314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.500184 (E_RNA)
where:
Base-Base interactions energy: -285.425
where: short stacking energy: -147.917
Base-Backbone interact. energy: -0.104
local terms energy: -218.971485
where:
bonds (distance) C4'-P energy: -52.449
bonds (distance) P-C4' energy: -63.317
flat angles C4'-P-C4' energy: -57.318
flat angles P-C4'-P energy: -31.114
tors. eta vs tors. theta energy: -14.774
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 118
Temperature: 1.250000
Total energy: -505.909574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.909574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.134323 (E_RNA)
where:
Base-Base interactions energy: -261.950
where: short stacking energy: -140.954
Base-Backbone interact. energy: -2.531
local terms energy: -241.653518
where:
bonds (distance) C4'-P energy: -57.891
bonds (distance) P-C4' energy: -74.130
flat angles C4'-P-C4' energy: -64.987
flat angles P-C4'-P energy: -30.802
tors. eta vs tors. theta energy: -13.844
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 118
Temperature: 1.300000
Total energy: -448.878139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.878139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.223831 (E_RNA)
where:
Base-Base interactions energy: -231.924
where: short stacking energy: -105.690
Base-Backbone interact. energy: 1.506
local terms energy: -218.804920
where:
bonds (distance) C4'-P energy: -58.324
bonds (distance) P-C4' energy: -64.817
flat angles C4'-P-C4' energy: -59.984
flat angles P-C4'-P energy: -30.346
tors. eta vs tors. theta energy: -5.333
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -413.311846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.311846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.222973 (E_RNA)
where:
Base-Base interactions energy: -217.574
where: short stacking energy: -95.467
Base-Backbone interact. energy: 1.887
local terms energy: -198.536189
where:
bonds (distance) C4'-P energy: -51.402
bonds (distance) P-C4' energy: -68.394
flat angles C4'-P-C4' energy: -52.826
flat angles P-C4'-P energy: -28.168
tors. eta vs tors. theta energy: 2.254
Dist. restrs. and SS energy: 0.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -1007.993400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.993400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.275301 (E_RNA)
where:
Base-Base interactions energy: -651.389
where: short stacking energy: -288.887
Base-Backbone interact. energy: -1.157
local terms energy: -355.729223
where:
bonds (distance) C4'-P energy: -73.934
bonds (distance) P-C4' energy: -71.490
flat angles C4'-P-C4' energy: -76.023
flat angles P-C4'-P energy: -49.917
tors. eta vs tors. theta energy: -84.366
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 119
Temperature: 0.950000
Total energy: -1021.632436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.632436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.685345 (E_RNA)
where:
Base-Base interactions energy: -676.471
where: short stacking energy: -297.968
Base-Backbone interact. energy: -1.608
local terms energy: -343.606305
where:
bonds (distance) C4'-P energy: -63.952
bonds (distance) P-C4' energy: -67.157
flat angles C4'-P-C4' energy: -72.813
flat angles P-C4'-P energy: -50.943
tors. eta vs tors. theta energy: -88.740
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 119
Temperature: 1.000000
Total energy: -952.831241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.831241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.999332 (E_RNA)
where:
Base-Base interactions energy: -632.745
where: short stacking energy: -271.908
Base-Backbone interact. energy: -0.820
local terms energy: -319.433867
where:
bonds (distance) C4'-P energy: -68.512
bonds (distance) P-C4' energy: -69.687
flat angles C4'-P-C4' energy: -67.092
flat angles P-C4'-P energy: -41.377
tors. eta vs tors. theta energy: -72.766
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 119
Temperature: 1.050000
Total energy: -887.029371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.029371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.378827 (E_RNA)
where:
Base-Base interactions energy: -572.965
where: short stacking energy: -273.039
Base-Backbone interact. energy: 4.676
local terms energy: -319.089593
where:
bonds (distance) C4'-P energy: -68.919
bonds (distance) P-C4' energy: -58.325
flat angles C4'-P-C4' energy: -70.929
flat angles P-C4'-P energy: -41.620
tors. eta vs tors. theta energy: -79.296
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 119
Temperature: 1.100000
Total energy: -803.393405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.393405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.577882 (E_RNA)
where:
Base-Base interactions energy: -507.141
where: short stacking energy: -229.357
Base-Backbone interact. energy: -0.345
local terms energy: -296.092473
where:
bonds (distance) C4'-P energy: -60.799
bonds (distance) P-C4' energy: -68.180
flat angles C4'-P-C4' energy: -69.258
flat angles P-C4'-P energy: -38.599
tors. eta vs tors. theta energy: -59.256
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 119
Temperature: 1.150000
Total energy: -569.995183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.995183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.708509 (E_RNA)
where:
Base-Base interactions energy: -309.801
where: short stacking energy: -173.057
Base-Backbone interact. energy: 0.371
local terms energy: -261.278134
where:
bonds (distance) C4'-P energy: -58.456
bonds (distance) P-C4' energy: -69.746
flat angles C4'-P-C4' energy: -60.828
flat angles P-C4'-P energy: -38.520
tors. eta vs tors. theta energy: -33.729
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 119
Temperature: 1.200000
Total energy: -490.533538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.533538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.022469 (E_RNA)
where:
Base-Base interactions energy: -259.290
where: short stacking energy: -132.198
Base-Backbone interact. energy: -1.201
local terms energy: -230.531526
where:
bonds (distance) C4'-P energy: -56.509
bonds (distance) P-C4' energy: -55.240
flat angles C4'-P-C4' energy: -59.936
flat angles P-C4'-P energy: -32.951
tors. eta vs tors. theta energy: -25.895
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 119
Temperature: 1.250000
Total energy: -499.449464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.449464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.480583 (E_RNA)
where:
Base-Base interactions energy: -268.157
where: short stacking energy: -121.489
Base-Backbone interact. energy: 2.023
local terms energy: -233.347007
where:
bonds (distance) C4'-P energy: -55.130
bonds (distance) P-C4' energy: -54.273
flat angles C4'-P-C4' energy: -53.798
flat angles P-C4'-P energy: -47.637
tors. eta vs tors. theta energy: -22.509
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 119
Temperature: 1.300000
Total energy: -467.693619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.693619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.044471 (E_RNA)
where:
Base-Base interactions energy: -271.603
where: short stacking energy: -132.949
Base-Backbone interact. energy: -2.843
local terms energy: -193.598262
where:
bonds (distance) C4'-P energy: -42.584
bonds (distance) P-C4' energy: -55.896
flat angles C4'-P-C4' energy: -51.261
flat angles P-C4'-P energy: -32.347
tors. eta vs tors. theta energy: -11.510
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -415.743647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.743647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.756932 (E_RNA)
where:
Base-Base interactions energy: -227.225
where: short stacking energy: -117.266
Base-Backbone interact. energy: 0.845
local terms energy: -193.377010
where:
bonds (distance) C4'-P energy: -60.560
bonds (distance) P-C4' energy: -62.860
flat angles C4'-P-C4' energy: -37.055
flat angles P-C4'-P energy: -30.741
tors. eta vs tors. theta energy: -2.161
Dist. restrs. and SS energy: 4.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -1020.728523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.728523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.930052 (E_RNA)
where:
Base-Base interactions energy: -671.021
where: short stacking energy: -308.529
Base-Backbone interact. energy: -0.568
local terms energy: -349.340341
where:
bonds (distance) C4'-P energy: -73.071
bonds (distance) P-C4' energy: -72.001
flat angles C4'-P-C4' energy: -69.156
flat angles P-C4'-P energy: -39.964
tors. eta vs tors. theta energy: -95.148
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 120
Temperature: 0.950000
Total energy: -959.377741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.377741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.655400 (E_RNA)
where:
Base-Base interactions energy: -615.759
where: short stacking energy: -273.077
Base-Backbone interact. energy: -1.833
local terms energy: -342.062765
where:
bonds (distance) C4'-P energy: -78.598
bonds (distance) P-C4' energy: -62.555
flat angles C4'-P-C4' energy: -67.681
flat angles P-C4'-P energy: -48.207
tors. eta vs tors. theta energy: -85.022
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 120
Temperature: 1.000000
Total energy: -893.331934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.331934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.557915 (E_RNA)
where:
Base-Base interactions energy: -579.821
where: short stacking energy: -267.864
Base-Backbone interact. energy: -1.413
local terms energy: -312.323907
where:
bonds (distance) C4'-P energy: -64.615
bonds (distance) P-C4' energy: -76.128
flat angles C4'-P-C4' energy: -62.839
flat angles P-C4'-P energy: -22.913
tors. eta vs tors. theta energy: -85.829
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 120
Temperature: 1.050000
Total energy: -889.720283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.720283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.927291 (E_RNA)
where:
Base-Base interactions energy: -585.563
where: short stacking energy: -259.599
Base-Backbone interact. energy: -0.450
local terms energy: -303.914780
where:
bonds (distance) C4'-P energy: -61.613
bonds (distance) P-C4' energy: -58.232
flat angles C4'-P-C4' energy: -69.743
flat angles P-C4'-P energy: -50.569
tors. eta vs tors. theta energy: -63.759
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 120
Temperature: 1.100000
Total energy: -758.151070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.151070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.608691 (E_RNA)
where:
Base-Base interactions energy: -450.649
where: short stacking energy: -215.210
Base-Backbone interact. energy: 1.617
local terms energy: -309.577176
where:
bonds (distance) C4'-P energy: -68.975
bonds (distance) P-C4' energy: -70.122
flat angles C4'-P-C4' energy: -64.854
flat angles P-C4'-P energy: -49.929
tors. eta vs tors. theta energy: -55.697
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 120
Temperature: 1.150000
Total energy: -543.827493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.827493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.348851 (E_RNA)
where:
Base-Base interactions energy: -292.137
where: short stacking energy: -149.331
Base-Backbone interact. energy: -0.228
local terms energy: -251.983636
where:
bonds (distance) C4'-P energy: -61.352
bonds (distance) P-C4' energy: -71.708
flat angles C4'-P-C4' energy: -60.309
flat angles P-C4'-P energy: -38.464
tors. eta vs tors. theta energy: -20.151
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 120
Temperature: 1.200000
Total energy: -503.630637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.630637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.191341 (E_RNA)
where:
Base-Base interactions energy: -245.034
where: short stacking energy: -123.412
Base-Backbone interact. energy: 1.637
local terms energy: -260.794228
where:
bonds (distance) C4'-P energy: -67.695
bonds (distance) P-C4' energy: -64.178
flat angles C4'-P-C4' energy: -55.112
flat angles P-C4'-P energy: -41.838
tors. eta vs tors. theta energy: -31.971
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 120
Temperature: 1.250000
Total energy: -474.486450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.486450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.830423 (E_RNA)
where:
Base-Base interactions energy: -280.861
where: short stacking energy: -129.559
Base-Backbone interact. energy: 3.739
local terms energy: -197.708118
where:
bonds (distance) C4'-P energy: -68.109
bonds (distance) P-C4' energy: -56.643
flat angles C4'-P-C4' energy: -42.369
flat angles P-C4'-P energy: -29.173
tors. eta vs tors. theta energy: -1.415
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 120
Temperature: 1.300000
Total energy: -476.212119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.212119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.468473 (E_RNA)
where:
Base-Base interactions energy: -243.561
where: short stacking energy: -131.997
Base-Backbone interact. energy: -0.956
local terms energy: -231.952183
where:
bonds (distance) C4'-P energy: -64.325
bonds (distance) P-C4' energy: -51.328
flat angles C4'-P-C4' energy: -54.295
flat angles P-C4'-P energy: -41.122
tors. eta vs tors. theta energy: -20.883
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -428.860288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.860288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.126376 (E_RNA)
where:
Base-Base interactions energy: -233.508
where: short stacking energy: -101.588
Base-Backbone interact. energy: -2.783
local terms energy: -192.835312
where:
bonds (distance) C4'-P energy: -52.374
bonds (distance) P-C4' energy: -50.647
flat angles C4'-P-C4' energy: -55.980
flat angles P-C4'-P energy: -36.467
tors. eta vs tors. theta energy: 2.633
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -1014.860116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.860116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.093877 (E_RNA)
where:
Base-Base interactions energy: -680.209
where: short stacking energy: -287.421
Base-Backbone interact. energy: -2.660
local terms energy: -332.224852
where:
bonds (distance) C4'-P energy: -66.847
bonds (distance) P-C4' energy: -63.721
flat angles C4'-P-C4' energy: -75.362
flat angles P-C4'-P energy: -50.841
tors. eta vs tors. theta energy: -75.455
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 121
Temperature: 0.950000
Total energy: -1004.160389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.160389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.737173 (E_RNA)
where:
Base-Base interactions energy: -647.068
where: short stacking energy: -301.439
Base-Backbone interact. energy: -0.560
local terms energy: -357.109374
where:
bonds (distance) C4'-P energy: -69.384
bonds (distance) P-C4' energy: -76.466
flat angles C4'-P-C4' energy: -69.562
flat angles P-C4'-P energy: -49.201
tors. eta vs tors. theta energy: -92.497
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 121
Temperature: 1.000000
Total energy: -869.118670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.118670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.538432 (E_RNA)
where:
Base-Base interactions energy: -532.043
where: short stacking energy: -235.237
Base-Backbone interact. energy: -1.240
local terms energy: -336.256140
where:
bonds (distance) C4'-P energy: -74.342
bonds (distance) P-C4' energy: -67.843
flat angles C4'-P-C4' energy: -71.153
flat angles P-C4'-P energy: -50.321
tors. eta vs tors. theta energy: -72.598
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 121
Temperature: 1.050000
Total energy: -873.585129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.585129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.177549 (E_RNA)
where:
Base-Base interactions energy: -579.443
where: short stacking energy: -253.813
Base-Backbone interact. energy: -0.031
local terms energy: -294.703785
where:
bonds (distance) C4'-P energy: -55.141
bonds (distance) P-C4' energy: -65.246
flat angles C4'-P-C4' energy: -73.625
flat angles P-C4'-P energy: -38.278
tors. eta vs tors. theta energy: -62.415
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 121
Temperature: 1.100000
Total energy: -766.531148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.531148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.746973 (E_RNA)
where:
Base-Base interactions energy: -476.013
where: short stacking energy: -229.291
Base-Backbone interact. energy: -3.280
local terms energy: -287.454361
where:
bonds (distance) C4'-P energy: -68.020
bonds (distance) P-C4' energy: -56.204
flat angles C4'-P-C4' energy: -71.112
flat angles P-C4'-P energy: -33.845
tors. eta vs tors. theta energy: -58.274
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 121
Temperature: 1.150000
Total energy: -611.369279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.369279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.863281 (E_RNA)
where:
Base-Base interactions energy: -344.352
where: short stacking energy: -184.112
Base-Backbone interact. energy: -0.487
local terms energy: -267.024162
where:
bonds (distance) C4'-P energy: -44.909
bonds (distance) P-C4' energy: -76.919
flat angles C4'-P-C4' energy: -68.134
flat angles P-C4'-P energy: -37.536
tors. eta vs tors. theta energy: -39.525
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 121
Temperature: 1.200000
Total energy: -522.275136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.275136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.910202 (E_RNA)
where:
Base-Base interactions energy: -247.465
where: short stacking energy: -128.587
Base-Backbone interact. energy: -1.636
local terms energy: -273.809872
where:
bonds (distance) C4'-P energy: -56.528
bonds (distance) P-C4' energy: -78.144
flat angles C4'-P-C4' energy: -64.687
flat angles P-C4'-P energy: -44.745
tors. eta vs tors. theta energy: -29.706
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 121
Temperature: 1.250000
Total energy: -466.942100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.942100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.079257 (E_RNA)
where:
Base-Base interactions energy: -235.789
where: short stacking energy: -114.419
Base-Backbone interact. energy: -0.681
local terms energy: -230.609609
where:
bonds (distance) C4'-P energy: -68.277
bonds (distance) P-C4' energy: -62.657
flat angles C4'-P-C4' energy: -51.829
flat angles P-C4'-P energy: -31.131
tors. eta vs tors. theta energy: -16.715
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 121
Temperature: 1.300000
Total energy: -469.253324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.253324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.253324 (E_RNA)
where:
Base-Base interactions energy: -239.904
where: short stacking energy: -120.467
Base-Backbone interact. energy: 1.070
local terms energy: -230.419383
where:
bonds (distance) C4'-P energy: -65.810
bonds (distance) P-C4' energy: -59.303
flat angles C4'-P-C4' energy: -54.903
flat angles P-C4'-P energy: -33.801
tors. eta vs tors. theta energy: -16.603
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -433.311900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.311900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.533967 (E_RNA)
where:
Base-Base interactions energy: -246.278
where: short stacking energy: -132.964
Base-Backbone interact. energy: -1.011
local terms energy: -186.244897
where:
bonds (distance) C4'-P energy: -57.659
bonds (distance) P-C4' energy: -53.278
flat angles C4'-P-C4' energy: -52.832
flat angles P-C4'-P energy: -22.621
tors. eta vs tors. theta energy: 0.145
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -1013.064114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.064114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.345417 (E_RNA)
where:
Base-Base interactions energy: -660.126
where: short stacking energy: -298.949
Base-Backbone interact. energy: -0.399
local terms energy: -352.820242
where:
bonds (distance) C4'-P energy: -68.824
bonds (distance) P-C4' energy: -71.265
flat angles C4'-P-C4' energy: -80.420
flat angles P-C4'-P energy: -50.656
tors. eta vs tors. theta energy: -81.656
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 122
Temperature: 0.950000
Total energy: -964.268715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.268715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.584597 (E_RNA)
where:
Base-Base interactions energy: -617.671
where: short stacking energy: -288.568
Base-Backbone interact. energy: -2.184
local terms energy: -344.729704
where:
bonds (distance) C4'-P energy: -67.370
bonds (distance) P-C4' energy: -72.836
flat angles C4'-P-C4' energy: -76.123
flat angles P-C4'-P energy: -44.527
tors. eta vs tors. theta energy: -83.874
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 122
Temperature: 1.000000
Total energy: -907.097261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.097261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.687044 (E_RNA)
where:
Base-Base interactions energy: -579.531
where: short stacking energy: -285.591
Base-Backbone interact. energy: -1.565
local terms energy: -326.590493
where:
bonds (distance) C4'-P energy: -65.108
bonds (distance) P-C4' energy: -70.046
flat angles C4'-P-C4' energy: -69.879
flat angles P-C4'-P energy: -35.745
tors. eta vs tors. theta energy: -85.812
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 122
Temperature: 1.050000
Total energy: -879.764389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.764389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.027590 (E_RNA)
where:
Base-Base interactions energy: -570.676
where: short stacking energy: -248.094
Base-Backbone interact. energy: -0.119
local terms energy: -309.232086
where:
bonds (distance) C4'-P energy: -70.519
bonds (distance) P-C4' energy: -61.236
flat angles C4'-P-C4' energy: -63.230
flat angles P-C4'-P energy: -48.836
tors. eta vs tors. theta energy: -65.411
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 122
Temperature: 1.100000
Total energy: -772.008840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.008840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.125610 (E_RNA)
where:
Base-Base interactions energy: -460.666
where: short stacking energy: -215.127
Base-Backbone interact. energy: -0.880
local terms energy: -310.579939
where:
bonds (distance) C4'-P energy: -62.426
bonds (distance) P-C4' energy: -69.532
flat angles C4'-P-C4' energy: -68.547
flat angles P-C4'-P energy: -48.333
tors. eta vs tors. theta energy: -61.742
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 122
Temperature: 1.150000
Total energy: -591.229377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.229377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.675456 (E_RNA)
where:
Base-Base interactions energy: -348.291
where: short stacking energy: -186.444
Base-Backbone interact. energy: 0.437
local terms energy: -243.821659
where:
bonds (distance) C4'-P energy: -64.279
bonds (distance) P-C4' energy: -66.269
flat angles C4'-P-C4' energy: -57.104
flat angles P-C4'-P energy: -32.547
tors. eta vs tors. theta energy: -23.624
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 122
Temperature: 1.200000
Total energy: -513.066373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.066373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.757578 (E_RNA)
where:
Base-Base interactions energy: -280.896
where: short stacking energy: -131.785
Base-Backbone interact. energy: -2.129
local terms energy: -230.732550
where:
bonds (distance) C4'-P energy: -54.713
bonds (distance) P-C4' energy: -66.800
flat angles C4'-P-C4' energy: -49.763
flat angles P-C4'-P energy: -35.360
tors. eta vs tors. theta energy: -24.096
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 122
Temperature: 1.250000
Total energy: -486.335364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.335364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.800044 (E_RNA)
where:
Base-Base interactions energy: -269.364
where: short stacking energy: -118.409
Base-Backbone interact. energy: -1.856
local terms energy: -215.580136
where:
bonds (distance) C4'-P energy: -49.395
bonds (distance) P-C4' energy: -66.905
flat angles C4'-P-C4' energy: -55.093
flat angles P-C4'-P energy: -36.920
tors. eta vs tors. theta energy: -7.267
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 122
Temperature: 1.300000
Total energy: -448.198291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.198291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.483150 (E_RNA)
where:
Base-Base interactions energy: -218.320
where: short stacking energy: -115.659
Base-Backbone interact. energy: -1.936
local terms energy: -228.226641
where:
bonds (distance) C4'-P energy: -58.500
bonds (distance) P-C4' energy: -59.434
flat angles C4'-P-C4' energy: -54.000
flat angles P-C4'-P energy: -33.493
tors. eta vs tors. theta energy: -22.798
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -420.642954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.642954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.008970 (E_RNA)
where:
Base-Base interactions energy: -234.543
where: short stacking energy: -121.304
Base-Backbone interact. energy: -1.141
local terms energy: -185.325080
where:
bonds (distance) C4'-P energy: -37.530
bonds (distance) P-C4' energy: -68.083
flat angles C4'-P-C4' energy: -46.107
flat angles P-C4'-P energy: -27.141
tors. eta vs tors. theta energy: -6.464
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -1000.363123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.363123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.462425 (E_RNA)
where:
Base-Base interactions energy: -652.180
where: short stacking energy: -275.334
Base-Backbone interact. energy: 3.199
local terms energy: -351.481601
where:
bonds (distance) C4'-P energy: -82.544
bonds (distance) P-C4' energy: -71.224
flat angles C4'-P-C4' energy: -67.178
flat angles P-C4'-P energy: -51.966
tors. eta vs tors. theta energy: -78.569
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 123
Temperature: 0.950000
Total energy: -923.823247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.823247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.133627 (E_RNA)
where:
Base-Base interactions energy: -601.186
where: short stacking energy: -265.176
Base-Backbone interact. energy: 1.666
local terms energy: -324.613362
where:
bonds (distance) C4'-P energy: -66.695
bonds (distance) P-C4' energy: -58.705
flat angles C4'-P-C4' energy: -81.670
flat angles P-C4'-P energy: -47.791
tors. eta vs tors. theta energy: -69.752
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 123
Temperature: 1.000000
Total energy: -907.380163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.380163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.871445 (E_RNA)
where:
Base-Base interactions energy: -579.107
where: short stacking energy: -267.178
Base-Backbone interact. energy: 2.650
local terms energy: -331.414391
where:
bonds (distance) C4'-P energy: -75.956
bonds (distance) P-C4' energy: -64.465
flat angles C4'-P-C4' energy: -73.792
flat angles P-C4'-P energy: -45.673
tors. eta vs tors. theta energy: -71.529
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 123
Temperature: 1.050000
Total energy: -868.400782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.400782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.732663 (E_RNA)
where:
Base-Base interactions energy: -564.977
where: short stacking energy: -265.354
Base-Backbone interact. energy: -0.306
local terms energy: -303.449592
where:
bonds (distance) C4'-P energy: -63.960
bonds (distance) P-C4' energy: -60.090
flat angles C4'-P-C4' energy: -65.069
flat angles P-C4'-P energy: -48.353
tors. eta vs tors. theta energy: -65.977
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 123
Temperature: 1.100000
Total energy: -735.449408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.449408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.939806 (E_RNA)
where:
Base-Base interactions energy: -459.430
where: short stacking energy: -231.302
Base-Backbone interact. energy: 0.273
local terms energy: -276.782723
where:
bonds (distance) C4'-P energy: -57.389
bonds (distance) P-C4' energy: -63.354
flat angles C4'-P-C4' energy: -65.722
flat angles P-C4'-P energy: -44.340
tors. eta vs tors. theta energy: -45.977
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 123
Temperature: 1.150000
Total energy: -578.102388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.102388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.450614 (E_RNA)
where:
Base-Base interactions energy: -338.780
where: short stacking energy: -155.606
Base-Backbone interact. energy: -2.914
local terms energy: -236.756990
where:
bonds (distance) C4'-P energy: -60.235
bonds (distance) P-C4' energy: -59.526
flat angles C4'-P-C4' energy: -55.667
flat angles P-C4'-P energy: -35.782
tors. eta vs tors. theta energy: -25.547
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 123
Temperature: 1.200000
Total energy: -539.428396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.428396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.607445 (E_RNA)
where:
Base-Base interactions energy: -312.265
where: short stacking energy: -145.532
Base-Backbone interact. energy: -0.490
local terms energy: -226.852134
where:
bonds (distance) C4'-P energy: -51.414
bonds (distance) P-C4' energy: -59.709
flat angles C4'-P-C4' energy: -47.724
flat angles P-C4'-P energy: -41.474
tors. eta vs tors. theta energy: -26.532
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 123
Temperature: 1.250000
Total energy: -488.899614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.899614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.055092 (E_RNA)
where:
Base-Base interactions energy: -248.923
where: short stacking energy: -127.425
Base-Backbone interact. energy: -1.010
local terms energy: -239.121986
where:
bonds (distance) C4'-P energy: -68.090
bonds (distance) P-C4' energy: -55.919
flat angles C4'-P-C4' energy: -52.876
flat angles P-C4'-P energy: -42.363
tors. eta vs tors. theta energy: -19.873
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 123
Temperature: 1.300000
Total energy: -462.358733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.358733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.506455 (E_RNA)
where:
Base-Base interactions energy: -249.872
where: short stacking energy: -109.917
Base-Backbone interact. energy: -0.822
local terms energy: -211.811928
where:
bonds (distance) C4'-P energy: -58.277
bonds (distance) P-C4' energy: -65.990
flat angles C4'-P-C4' energy: -44.457
flat angles P-C4'-P energy: -33.125
tors. eta vs tors. theta energy: -9.962
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -423.103304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.103304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.497393 (E_RNA)
where:
Base-Base interactions energy: -237.436
where: short stacking energy: -119.673
Base-Backbone interact. energy: -0.116
local terms energy: -185.945363
where:
bonds (distance) C4'-P energy: -50.287
bonds (distance) P-C4' energy: -64.036
flat angles C4'-P-C4' energy: -32.049
flat angles P-C4'-P energy: -35.869
tors. eta vs tors. theta energy: -3.704
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -1019.751383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.751383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.953063 (E_RNA)
where:
Base-Base interactions energy: -670.233
where: short stacking energy: -284.292
Base-Backbone interact. energy: -1.941
local terms energy: -347.779426
where:
bonds (distance) C4'-P energy: -64.437
bonds (distance) P-C4' energy: -70.133
flat angles C4'-P-C4' energy: -74.464
flat angles P-C4'-P energy: -55.794
tors. eta vs tors. theta energy: -82.951
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 124
Temperature: 0.950000
Total energy: -936.581760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.581760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.812677 (E_RNA)
where:
Base-Base interactions energy: -591.549
where: short stacking energy: -282.689
Base-Backbone interact. energy: -0.958
local terms energy: -344.305418
where:
bonds (distance) C4'-P energy: -65.782
bonds (distance) P-C4' energy: -64.453
flat angles C4'-P-C4' energy: -80.264
flat angles P-C4'-P energy: -54.105
tors. eta vs tors. theta energy: -79.702
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 124
Temperature: 1.000000
Total energy: -882.525771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.525771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.834035 (E_RNA)
where:
Base-Base interactions energy: -569.934
where: short stacking energy: -255.832
Base-Backbone interact. energy: -0.191
local terms energy: -312.708316
where:
bonds (distance) C4'-P energy: -60.972
bonds (distance) P-C4' energy: -64.489
flat angles C4'-P-C4' energy: -74.756
flat angles P-C4'-P energy: -38.904
tors. eta vs tors. theta energy: -73.587
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 124
Temperature: 1.050000
Total energy: -822.758401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.758401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.975846 (E_RNA)
where:
Base-Base interactions energy: -524.267
where: short stacking energy: -236.089
Base-Backbone interact. energy: -1.137
local terms energy: -297.571639
where:
bonds (distance) C4'-P energy: -51.742
bonds (distance) P-C4' energy: -59.769
flat angles C4'-P-C4' energy: -67.677
flat angles P-C4'-P energy: -48.495
tors. eta vs tors. theta energy: -69.888
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 124
Temperature: 1.100000
Total energy: -787.775913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.775913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.989780 (E_RNA)
where:
Base-Base interactions energy: -506.035
where: short stacking energy: -243.885
Base-Backbone interact. energy: -0.923
local terms energy: -281.032077
where:
bonds (distance) C4'-P energy: -60.171
bonds (distance) P-C4' energy: -39.512
flat angles C4'-P-C4' energy: -66.800
flat angles P-C4'-P energy: -49.195
tors. eta vs tors. theta energy: -65.355
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 124
Temperature: 1.150000
Total energy: -604.470092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.470092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.019791 (E_RNA)
where:
Base-Base interactions energy: -354.758
where: short stacking energy: -164.246
Base-Backbone interact. energy: -2.801
local terms energy: -247.460416
where:
bonds (distance) C4'-P energy: -62.242
bonds (distance) P-C4' energy: -60.502
flat angles C4'-P-C4' energy: -56.599
flat angles P-C4'-P energy: -34.822
tors. eta vs tors. theta energy: -33.296
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 124
Temperature: 1.200000
Total energy: -498.761993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.761993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.891391 (E_RNA)
where:
Base-Base interactions energy: -269.452
where: short stacking energy: -154.984
Base-Backbone interact. energy: -0.835
local terms energy: -228.604289
where:
bonds (distance) C4'-P energy: -41.403
bonds (distance) P-C4' energy: -45.956
flat angles C4'-P-C4' energy: -71.131
flat angles P-C4'-P energy: -37.985
tors. eta vs tors. theta energy: -32.130
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 124
Temperature: 1.250000
Total energy: -469.766109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.766109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.931027 (E_RNA)
where:
Base-Base interactions energy: -231.716
where: short stacking energy: -113.494
Base-Backbone interact. energy: 2.555
local terms energy: -241.770198
where:
bonds (distance) C4'-P energy: -63.073
bonds (distance) P-C4' energy: -64.807
flat angles C4'-P-C4' energy: -52.171
flat angles P-C4'-P energy: -39.581
tors. eta vs tors. theta energy: -22.139
Dist. restrs. and SS energy: 1.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 124
Temperature: 1.300000
Total energy: -452.308132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.308132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.337967 (E_RNA)
where:
Base-Base interactions energy: -224.855
where: short stacking energy: -104.615
Base-Backbone interact. energy: -0.043
local terms energy: -229.439700
where:
bonds (distance) C4'-P energy: -57.673
bonds (distance) P-C4' energy: -62.835
flat angles C4'-P-C4' energy: -62.051
flat angles P-C4'-P energy: -35.027
tors. eta vs tors. theta energy: -11.853
Dist. restrs. and SS energy: 2.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -428.655673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.655673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.851477 (E_RNA)
where:
Base-Base interactions energy: -232.873
where: short stacking energy: -105.948
Base-Backbone interact. energy: -0.892
local terms energy: -195.086694
where:
bonds (distance) C4'-P energy: -62.636
bonds (distance) P-C4' energy: -48.787
flat angles C4'-P-C4' energy: -53.118
flat angles P-C4'-P energy: -37.694
tors. eta vs tors. theta energy: 7.148
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -1033.889731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.889731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.007248 (E_RNA)
where:
Base-Base interactions energy: -670.938
where: short stacking energy: -316.484
Base-Backbone interact. energy: 0.198
local terms energy: -363.267184
where:
bonds (distance) C4'-P energy: -72.759
bonds (distance) P-C4' energy: -69.737
flat angles C4'-P-C4' energy: -77.874
flat angles P-C4'-P energy: -52.269
tors. eta vs tors. theta energy: -90.628
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 125
Temperature: 0.950000
Total energy: -1005.787987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.787987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.430292 (E_RNA)
where:
Base-Base interactions energy: -636.561
where: short stacking energy: -313.942
Base-Backbone interact. energy: -0.376
local terms energy: -369.493578
where:
bonds (distance) C4'-P energy: -61.928
bonds (distance) P-C4' energy: -75.150
flat angles C4'-P-C4' energy: -81.006
flat angles P-C4'-P energy: -52.143
tors. eta vs tors. theta energy: -99.266
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 125
Temperature: 1.000000
Total energy: -899.131731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.131731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.323116 (E_RNA)
where:
Base-Base interactions energy: -594.435
where: short stacking energy: -255.556
Base-Backbone interact. energy: 1.133
local terms energy: -306.021294
where:
bonds (distance) C4'-P energy: -61.691
bonds (distance) P-C4' energy: -62.435
flat angles C4'-P-C4' energy: -71.755
flat angles P-C4'-P energy: -41.232
tors. eta vs tors. theta energy: -68.909
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 125
Temperature: 1.050000
Total energy: -820.211676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.211676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.359727 (E_RNA)
where:
Base-Base interactions energy: -504.315
where: short stacking energy: -224.912
Base-Backbone interact. energy: -0.307
local terms energy: -315.737708
where:
bonds (distance) C4'-P energy: -60.245
bonds (distance) P-C4' energy: -64.063
flat angles C4'-P-C4' energy: -76.941
flat angles P-C4'-P energy: -52.939
tors. eta vs tors. theta energy: -61.550
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 125
Temperature: 1.100000
Total energy: -795.737558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.737558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.940632 (E_RNA)
where:
Base-Base interactions energy: -497.292
where: short stacking energy: -243.089
Base-Backbone interact. energy: -0.681
local terms energy: -297.967152
where:
bonds (distance) C4'-P energy: -62.466
bonds (distance) P-C4' energy: -69.614
flat angles C4'-P-C4' energy: -53.095
flat angles P-C4'-P energy: -45.505
tors. eta vs tors. theta energy: -67.287
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 125
Temperature: 1.150000
Total energy: -650.354718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.354718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.495711 (E_RNA)
where:
Base-Base interactions energy: -391.556
where: short stacking energy: -198.107
Base-Backbone interact. energy: -1.660
local terms energy: -257.279857
where:
bonds (distance) C4'-P energy: -47.244
bonds (distance) P-C4' energy: -65.694
flat angles C4'-P-C4' energy: -58.024
flat angles P-C4'-P energy: -41.464
tors. eta vs tors. theta energy: -44.854
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 125
Temperature: 1.200000
Total energy: -522.762797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.762797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.023373 (E_RNA)
where:
Base-Base interactions energy: -284.603
where: short stacking energy: -145.901
Base-Backbone interact. energy: 0.192
local terms energy: -238.612532
where:
bonds (distance) C4'-P energy: -53.110
bonds (distance) P-C4' energy: -53.341
flat angles C4'-P-C4' energy: -61.812
flat angles P-C4'-P energy: -44.150
tors. eta vs tors. theta energy: -26.199
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 125
Temperature: 1.250000
Total energy: -499.404582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.404582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.775929 (E_RNA)
where:
Base-Base interactions energy: -287.148
where: short stacking energy: -129.254
Base-Backbone interact. energy: 2.061
local terms energy: -214.688970
where:
bonds (distance) C4'-P energy: -54.621
bonds (distance) P-C4' energy: -46.428
flat angles C4'-P-C4' energy: -61.731
flat angles P-C4'-P energy: -37.499
tors. eta vs tors. theta energy: -14.409
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 125
Temperature: 1.300000
Total energy: -453.461514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.461514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.772073 (E_RNA)
where:
Base-Base interactions energy: -250.574
where: short stacking energy: -126.457
Base-Backbone interact. energy: -0.444
local terms energy: -202.753908
where:
bonds (distance) C4'-P energy: -65.139
bonds (distance) P-C4' energy: -62.340
flat angles C4'-P-C4' energy: -54.086
flat angles P-C4'-P energy: -20.891
tors. eta vs tors. theta energy: -0.299
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -456.447466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.447466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.568900 (E_RNA)
where:
Base-Base interactions energy: -254.607
where: short stacking energy: -119.042
Base-Backbone interact. energy: -1.671
local terms energy: -200.290702
where:
bonds (distance) C4'-P energy: -60.429
bonds (distance) P-C4' energy: -53.122
flat angles C4'-P-C4' energy: -34.680
flat angles P-C4'-P energy: -20.705
tors. eta vs tors. theta energy: -31.355
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -1027.766806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.766806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.808567 (E_RNA)
where:
Base-Base interactions energy: -686.866
where: short stacking energy: -292.385
Base-Backbone interact. energy: -1.934
local terms energy: -339.008423
where:
bonds (distance) C4'-P energy: -69.304
bonds (distance) P-C4' energy: -66.604
flat angles C4'-P-C4' energy: -70.172
flat angles P-C4'-P energy: -51.420
tors. eta vs tors. theta energy: -81.509
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 126
Temperature: 0.950000
Total energy: -986.275649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.275649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.537383 (E_RNA)
where:
Base-Base interactions energy: -634.709
where: short stacking energy: -311.247
Base-Backbone interact. energy: 1.761
local terms energy: -353.589309
where:
bonds (distance) C4'-P energy: -57.481
bonds (distance) P-C4' energy: -71.339
flat angles C4'-P-C4' energy: -80.819
flat angles P-C4'-P energy: -48.082
tors. eta vs tors. theta energy: -95.869
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 126
Temperature: 1.000000
Total energy: -839.467385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.467385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.036827 (E_RNA)
where:
Base-Base interactions energy: -510.872
where: short stacking energy: -251.322
Base-Backbone interact. energy: 7.924
local terms energy: -337.089304
where:
bonds (distance) C4'-P energy: -74.925
bonds (distance) P-C4' energy: -70.161
flat angles C4'-P-C4' energy: -72.536
flat angles P-C4'-P energy: -50.537
tors. eta vs tors. theta energy: -68.929
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 126
Temperature: 1.050000
Total energy: -847.535592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.535592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.732226 (E_RNA)
where:
Base-Base interactions energy: -524.520
where: short stacking energy: -243.073
Base-Backbone interact. energy: -0.941
local terms energy: -322.271934
where:
bonds (distance) C4'-P energy: -83.642
bonds (distance) P-C4' energy: -61.978
flat angles C4'-P-C4' energy: -62.923
flat angles P-C4'-P energy: -45.465
tors. eta vs tors. theta energy: -68.264
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 126
Temperature: 1.100000
Total energy: -789.957618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.957618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.365384 (E_RNA)
where:
Base-Base interactions energy: -503.884
where: short stacking energy: -224.402
Base-Backbone interact. energy: -0.550
local terms energy: -285.930879
where:
bonds (distance) C4'-P energy: -56.439
bonds (distance) P-C4' energy: -62.419
flat angles C4'-P-C4' energy: -74.751
flat angles P-C4'-P energy: -33.891
tors. eta vs tors. theta energy: -58.431
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 126
Temperature: 1.150000
Total energy: -586.852719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.852719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.859028 (E_RNA)
where:
Base-Base interactions energy: -339.102
where: short stacking energy: -153.772
Base-Backbone interact. energy: 0.339
local terms energy: -248.096495
where:
bonds (distance) C4'-P energy: -54.480
bonds (distance) P-C4' energy: -69.918
flat angles C4'-P-C4' energy: -61.159
flat angles P-C4'-P energy: -39.009
tors. eta vs tors. theta energy: -23.530
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 126
Temperature: 1.200000
Total energy: -543.386393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.386393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.737495 (E_RNA)
where:
Base-Base interactions energy: -327.607
where: short stacking energy: -151.726
Base-Backbone interact. energy: -1.488
local terms energy: -214.643198
where:
bonds (distance) C4'-P energy: -54.582
bonds (distance) P-C4' energy: -62.469
flat angles C4'-P-C4' energy: -47.885
flat angles P-C4'-P energy: -27.075
tors. eta vs tors. theta energy: -22.632
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 126
Temperature: 1.250000
Total energy: -479.352606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.352606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.685699 (E_RNA)
where:
Base-Base interactions energy: -263.389
where: short stacking energy: -132.195
Base-Backbone interact. energy: -2.561
local terms energy: -213.735765
where:
bonds (distance) C4'-P energy: -50.309
bonds (distance) P-C4' energy: -56.203
flat angles C4'-P-C4' energy: -61.307
flat angles P-C4'-P energy: -35.543
tors. eta vs tors. theta energy: -10.373
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 126
Temperature: 1.300000
Total energy: -439.532501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.532501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.913576 (E_RNA)
where:
Base-Base interactions energy: -214.814
where: short stacking energy: -106.631
Base-Backbone interact. energy: -0.239
local terms energy: -224.860403
where:
bonds (distance) C4'-P energy: -49.449
bonds (distance) P-C4' energy: -63.991
flat angles C4'-P-C4' energy: -60.017
flat angles P-C4'-P energy: -37.211
tors. eta vs tors. theta energy: -14.192
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -423.619672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.619672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.812284 (E_RNA)
where:
Base-Base interactions energy: -227.963
where: short stacking energy: -108.702
Base-Backbone interact. energy: -1.347
local terms energy: -194.502173
where:
bonds (distance) C4'-P energy: -53.605
bonds (distance) P-C4' energy: -52.032
flat angles C4'-P-C4' energy: -48.794
flat angles P-C4'-P energy: -32.900
tors. eta vs tors. theta energy: -7.171
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -1030.718873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.718873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.807778 (E_RNA)
where:
Base-Base interactions energy: -678.368
where: short stacking energy: -287.065
Base-Backbone interact. energy: -1.884
local terms energy: -350.555030
where:
bonds (distance) C4'-P energy: -75.590
bonds (distance) P-C4' energy: -65.244
flat angles C4'-P-C4' energy: -76.701
flat angles P-C4'-P energy: -51.390
tors. eta vs tors. theta energy: -81.630
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 127
Temperature: 0.950000
Total energy: -945.323163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.323163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.591175 (E_RNA)
where:
Base-Base interactions energy: -618.354
where: short stacking energy: -306.170
Base-Backbone interact. energy: -0.216
local terms energy: -327.020403
where:
bonds (distance) C4'-P energy: -69.772
bonds (distance) P-C4' energy: -54.525
flat angles C4'-P-C4' energy: -74.123
flat angles P-C4'-P energy: -44.896
tors. eta vs tors. theta energy: -83.703
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 127
Temperature: 1.000000
Total energy: -907.932027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.932027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.174726 (E_RNA)
where:
Base-Base interactions energy: -569.334
where: short stacking energy: -264.145
Base-Backbone interact. energy: -0.847
local terms energy: -337.994023
where:
bonds (distance) C4'-P energy: -69.598
bonds (distance) P-C4' energy: -69.789
flat angles C4'-P-C4' energy: -75.778
flat angles P-C4'-P energy: -46.843
tors. eta vs tors. theta energy: -75.986
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 127
Temperature: 1.050000
Total energy: -837.978214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.978214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.652843 (E_RNA)
where:
Base-Base interactions energy: -530.126
where: short stacking energy: -227.792
Base-Backbone interact. energy: -2.730
local terms energy: -305.796745
where:
bonds (distance) C4'-P energy: -55.685
bonds (distance) P-C4' energy: -59.205
flat angles C4'-P-C4' energy: -72.117
flat angles P-C4'-P energy: -45.012
tors. eta vs tors. theta energy: -73.777
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 127
Temperature: 1.100000
Total energy: -773.988565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.988565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.902537 (E_RNA)
where:
Base-Base interactions energy: -481.059
where: short stacking energy: -208.156
Base-Backbone interact. energy: -1.859
local terms energy: -291.984502
where:
bonds (distance) C4'-P energy: -65.099
bonds (distance) P-C4' energy: -66.902
flat angles C4'-P-C4' energy: -71.382
flat angles P-C4'-P energy: -44.645
tors. eta vs tors. theta energy: -43.957
Dist. restrs. and SS energy: 0.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 127
Temperature: 1.150000
Total energy: -625.034682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.034682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.410126 (E_RNA)
where:
Base-Base interactions energy: -362.104
where: short stacking energy: -172.288
Base-Backbone interact. energy: -0.316
local terms energy: -262.990640
where:
bonds (distance) C4'-P energy: -66.166
bonds (distance) P-C4' energy: -63.416
flat angles C4'-P-C4' energy: -61.913
flat angles P-C4'-P energy: -40.886
tors. eta vs tors. theta energy: -30.609
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 127
Temperature: 1.200000
Total energy: -544.616020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.616020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.706307 (E_RNA)
where:
Base-Base interactions energy: -322.542
where: short stacking energy: -141.089
Base-Backbone interact. energy: -2.288
local terms energy: -219.875753
where:
bonds (distance) C4'-P energy: -52.047
bonds (distance) P-C4' energy: -65.627
flat angles C4'-P-C4' energy: -59.553
flat angles P-C4'-P energy: -21.574
tors. eta vs tors. theta energy: -21.075
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 127
Temperature: 1.250000
Total energy: -536.023077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.023077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.411048 (E_RNA)
where:
Base-Base interactions energy: -302.066
where: short stacking energy: -155.621
Base-Backbone interact. energy: 2.718
local terms energy: -237.063143
where:
bonds (distance) C4'-P energy: -62.716
bonds (distance) P-C4' energy: -52.146
flat angles C4'-P-C4' energy: -51.607
flat angles P-C4'-P energy: -43.843
tors. eta vs tors. theta energy: -26.751
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 127
Temperature: 1.300000
Total energy: -443.367172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.367172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.816229 (E_RNA)
where:
Base-Base interactions energy: -231.369
where: short stacking energy: -124.740
Base-Backbone interact. energy: 5.586
local terms energy: -218.033083
where:
bonds (distance) C4'-P energy: -63.198
bonds (distance) P-C4' energy: -58.060
flat angles C4'-P-C4' energy: -47.383
flat angles P-C4'-P energy: -41.543
tors. eta vs tors. theta energy: -7.848
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -470.546589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.546589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.297643 (E_RNA)
where:
Base-Base interactions energy: -251.648
where: short stacking energy: -115.370
Base-Backbone interact. energy: -0.102
local terms energy: -219.547995
where:
bonds (distance) C4'-P energy: -63.665
bonds (distance) P-C4' energy: -63.647
flat angles C4'-P-C4' energy: -47.574
flat angles P-C4'-P energy: -26.647
tors. eta vs tors. theta energy: -18.014
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -1042.247156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.247156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.376944 (E_RNA)
where:
Base-Base interactions energy: -685.829
where: short stacking energy: -311.986
Base-Backbone interact. energy: -2.584
local terms energy: -353.964261
where:
bonds (distance) C4'-P energy: -71.081
bonds (distance) P-C4' energy: -62.591
flat angles C4'-P-C4' energy: -82.388
flat angles P-C4'-P energy: -50.399
tors. eta vs tors. theta energy: -87.505
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 128
Temperature: 0.950000
Total energy: -981.660952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.660952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.665013 (E_RNA)
where:
Base-Base interactions energy: -628.341
where: short stacking energy: -302.236
Base-Backbone interact. energy: -2.211
local terms energy: -351.112953
where:
bonds (distance) C4'-P energy: -68.112
bonds (distance) P-C4' energy: -69.819
flat angles C4'-P-C4' energy: -71.036
flat angles P-C4'-P energy: -47.802
tors. eta vs tors. theta energy: -94.343
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 128
Temperature: 1.000000
Total energy: -906.263472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.263472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.337971 (E_RNA)
where:
Base-Base interactions energy: -587.672
where: short stacking energy: -267.612
Base-Backbone interact. energy: -0.614
local terms energy: -318.052446
where:
bonds (distance) C4'-P energy: -57.726
bonds (distance) P-C4' energy: -64.042
flat angles C4'-P-C4' energy: -73.782
flat angles P-C4'-P energy: -46.602
tors. eta vs tors. theta energy: -75.900
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 128
Temperature: 1.050000
Total energy: -804.385710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.385710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.605548 (E_RNA)
where:
Base-Base interactions energy: -478.747
where: short stacking energy: -225.624
Base-Backbone interact. energy: -0.555
local terms energy: -325.303925
where:
bonds (distance) C4'-P energy: -69.790
bonds (distance) P-C4' energy: -72.704
flat angles C4'-P-C4' energy: -72.493
flat angles P-C4'-P energy: -42.832
tors. eta vs tors. theta energy: -67.485
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 128
Temperature: 1.100000
Total energy: -757.665293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.665293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.892745 (E_RNA)
where:
Base-Base interactions energy: -470.088
where: short stacking energy: -222.867
Base-Backbone interact. energy: -1.018
local terms energy: -286.787571
where:
bonds (distance) C4'-P energy: -63.850
bonds (distance) P-C4' energy: -72.125
flat angles C4'-P-C4' energy: -59.577
flat angles P-C4'-P energy: -39.448
tors. eta vs tors. theta energy: -51.787
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 128
Temperature: 1.150000
Total energy: -604.113912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.113912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.428117 (E_RNA)
where:
Base-Base interactions energy: -338.330
where: short stacking energy: -173.827
Base-Backbone interact. energy: -1.830
local terms energy: -264.268384
where:
bonds (distance) C4'-P energy: -64.672
bonds (distance) P-C4' energy: -65.524
flat angles C4'-P-C4' energy: -61.257
flat angles P-C4'-P energy: -32.524
tors. eta vs tors. theta energy: -40.292
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 128
Temperature: 1.200000
Total energy: -544.582453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.582453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.686473 (E_RNA)
where:
Base-Base interactions energy: -323.088
where: short stacking energy: -150.836
Base-Backbone interact. energy: 1.177
local terms energy: -222.776207
where:
bonds (distance) C4'-P energy: -51.632
bonds (distance) P-C4' energy: -71.137
flat angles C4'-P-C4' energy: -51.769
flat angles P-C4'-P energy: -38.688
tors. eta vs tors. theta energy: -9.550
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 128
Temperature: 1.250000
Total energy: -499.874081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.874081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.874081 (E_RNA)
where:
Base-Base interactions energy: -257.305
where: short stacking energy: -124.414
Base-Backbone interact. energy: -1.906
local terms energy: -240.663582
where:
bonds (distance) C4'-P energy: -65.641
bonds (distance) P-C4' energy: -63.402
flat angles C4'-P-C4' energy: -63.931
flat angles P-C4'-P energy: -35.903
tors. eta vs tors. theta energy: -11.786
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 128
Temperature: 1.300000
Total energy: -483.859580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.859580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.265677 (E_RNA)
where:
Base-Base interactions energy: -246.115
where: short stacking energy: -133.183
Base-Backbone interact. energy: 1.162
local terms energy: -239.312622
where:
bonds (distance) C4'-P energy: -60.266
bonds (distance) P-C4' energy: -63.829
flat angles C4'-P-C4' energy: -59.296
flat angles P-C4'-P energy: -32.553
tors. eta vs tors. theta energy: -23.369
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -433.037971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.037971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.261701 (E_RNA)
where:
Base-Base interactions energy: -236.552
where: short stacking energy: -117.230
Base-Backbone interact. energy: 1.162
local terms energy: -197.871155
where:
bonds (distance) C4'-P energy: -52.352
bonds (distance) P-C4' energy: -58.986
flat angles C4'-P-C4' energy: -54.127
flat angles P-C4'-P energy: -23.213
tors. eta vs tors. theta energy: -9.193
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -1034.009562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.009562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.301230 (E_RNA)
where:
Base-Base interactions energy: -702.760
where: short stacking energy: -289.021
Base-Backbone interact. energy: -1.797
local terms energy: -329.744896
where:
bonds (distance) C4'-P energy: -63.445
bonds (distance) P-C4' energy: -67.959
flat angles C4'-P-C4' energy: -76.761
flat angles P-C4'-P energy: -40.870
tors. eta vs tors. theta energy: -80.710
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 129
Temperature: 0.950000
Total energy: -952.220253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.220253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.652632 (E_RNA)
where:
Base-Base interactions energy: -638.034
where: short stacking energy: -291.578
Base-Backbone interact. energy: 0.070
local terms energy: -314.688859
where:
bonds (distance) C4'-P energy: -59.209
bonds (distance) P-C4' energy: -71.849
flat angles C4'-P-C4' energy: -59.024
flat angles P-C4'-P energy: -42.438
tors. eta vs tors. theta energy: -82.168
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 129
Temperature: 1.000000
Total energy: -868.630100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.630100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.192782 (E_RNA)
where:
Base-Base interactions energy: -547.457
where: short stacking energy: -266.178
Base-Backbone interact. energy: 1.158
local terms energy: -322.892997
where:
bonds (distance) C4'-P energy: -73.120
bonds (distance) P-C4' energy: -68.220
flat angles C4'-P-C4' energy: -69.897
flat angles P-C4'-P energy: -41.645
tors. eta vs tors. theta energy: -70.011
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 129
Temperature: 1.050000
Total energy: -803.767895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.767895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.860702 (E_RNA)
where:
Base-Base interactions energy: -500.032
where: short stacking energy: -232.267
Base-Backbone interact. energy: 2.063
local terms energy: -305.892170
where:
bonds (distance) C4'-P energy: -66.212
bonds (distance) P-C4' energy: -66.088
flat angles C4'-P-C4' energy: -62.362
flat angles P-C4'-P energy: -38.630
tors. eta vs tors. theta energy: -72.600
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 129
Temperature: 1.100000
Total energy: -750.734541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.734541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.785764 (E_RNA)
where:
Base-Base interactions energy: -470.090
where: short stacking energy: -223.105
Base-Backbone interact. energy: -0.589
local terms energy: -280.107339
where:
bonds (distance) C4'-P energy: -54.943
bonds (distance) P-C4' energy: -62.992
flat angles C4'-P-C4' energy: -66.942
flat angles P-C4'-P energy: -37.252
tors. eta vs tors. theta energy: -57.978
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 129
Temperature: 1.150000
Total energy: -565.000074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.000074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.519967 (E_RNA)
where:
Base-Base interactions energy: -298.838
where: short stacking energy: -154.903
Base-Backbone interact. energy: -0.882
local terms energy: -265.800239
where:
bonds (distance) C4'-P energy: -70.483
bonds (distance) P-C4' energy: -74.368
flat angles C4'-P-C4' energy: -58.145
flat angles P-C4'-P energy: -33.129
tors. eta vs tors. theta energy: -29.675
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 129
Temperature: 1.200000
Total energy: -518.875833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.875833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.074629 (E_RNA)
where:
Base-Base interactions energy: -305.763
where: short stacking energy: -131.298
Base-Backbone interact. energy: -0.774
local terms energy: -212.537366
where:
bonds (distance) C4'-P energy: -56.074
bonds (distance) P-C4' energy: -50.535
flat angles C4'-P-C4' energy: -49.953
flat angles P-C4'-P energy: -39.646
tors. eta vs tors. theta energy: -16.329
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 129
Temperature: 1.250000
Total energy: -503.028226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.028226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.508631 (E_RNA)
where:
Base-Base interactions energy: -276.347
where: short stacking energy: -149.174
Base-Backbone interact. energy: -0.401
local terms energy: -226.761390
where:
bonds (distance) C4'-P energy: -67.804
bonds (distance) P-C4' energy: -47.953
flat angles C4'-P-C4' energy: -51.790
flat angles P-C4'-P energy: -42.573
tors. eta vs tors. theta energy: -16.642
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 129
Temperature: 1.300000
Total energy: -463.446667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.446667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.617987 (E_RNA)
where:
Base-Base interactions energy: -253.766
where: short stacking energy: -89.550
Base-Backbone interact. energy: 0.592
local terms energy: -210.443811
where:
bonds (distance) C4'-P energy: -55.403
bonds (distance) P-C4' energy: -63.155
flat angles C4'-P-C4' energy: -54.485
flat angles P-C4'-P energy: -34.408
tors. eta vs tors. theta energy: -2.992
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -422.390191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.390191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.568111 (E_RNA)
where:
Base-Base interactions energy: -219.555
where: short stacking energy: -102.709
Base-Backbone interact. energy: 2.813
local terms energy: -206.825877
where:
bonds (distance) C4'-P energy: -64.687
bonds (distance) P-C4' energy: -58.434
flat angles C4'-P-C4' energy: -51.031
flat angles P-C4'-P energy: -31.860
tors. eta vs tors. theta energy: -0.814
Dist. restrs. and SS energy: 1.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -1044.571321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.571321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.851774 (E_RNA)
where:
Base-Base interactions energy: -690.362
where: short stacking energy: -303.334
Base-Backbone interact. energy: 0.471
local terms energy: -354.960227
where:
bonds (distance) C4'-P energy: -63.050
bonds (distance) P-C4' energy: -64.089
flat angles C4'-P-C4' energy: -77.385
flat angles P-C4'-P energy: -58.099
tors. eta vs tors. theta energy: -92.337
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 130
Temperature: 0.950000
Total energy: -947.441045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.441045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.580073 (E_RNA)
where:
Base-Base interactions energy: -615.444
where: short stacking energy: -280.757
Base-Backbone interact. energy: -0.979
local terms energy: -331.157143
where:
bonds (distance) C4'-P energy: -66.023
bonds (distance) P-C4' energy: -58.356
flat angles C4'-P-C4' energy: -69.507
flat angles P-C4'-P energy: -49.981
tors. eta vs tors. theta energy: -87.291
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 130
Temperature: 1.000000
Total energy: -861.650262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.650262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.698712 (E_RNA)
where:
Base-Base interactions energy: -548.214
where: short stacking energy: -265.594
Base-Backbone interact. energy: 0.491
local terms energy: -313.975764
where:
bonds (distance) C4'-P energy: -61.770
bonds (distance) P-C4' energy: -64.930
flat angles C4'-P-C4' energy: -65.657
flat angles P-C4'-P energy: -40.260
tors. eta vs tors. theta energy: -81.359
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 130
Temperature: 1.050000
Total energy: -792.774469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.774469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.282799 (E_RNA)
where:
Base-Base interactions energy: -477.617
where: short stacking energy: -214.388
Base-Backbone interact. energy: 0.642
local terms energy: -316.307010
where:
bonds (distance) C4'-P energy: -63.414
bonds (distance) P-C4' energy: -65.705
flat angles C4'-P-C4' energy: -72.053
flat angles P-C4'-P energy: -49.083
tors. eta vs tors. theta energy: -66.053
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 130
Temperature: 1.100000
Total energy: -750.988437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.988437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.458023 (E_RNA)
where:
Base-Base interactions energy: -461.281
where: short stacking energy: -228.793
Base-Backbone interact. energy: 2.854
local terms energy: -293.031583
where:
bonds (distance) C4'-P energy: -66.444
bonds (distance) P-C4' energy: -76.021
flat angles C4'-P-C4' energy: -63.653
flat angles P-C4'-P energy: -29.716
tors. eta vs tors. theta energy: -57.197
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 130
Temperature: 1.150000
Total energy: -572.035625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.035625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.354055 (E_RNA)
where:
Base-Base interactions energy: -321.375
where: short stacking energy: -173.206
Base-Backbone interact. energy: -4.093
local terms energy: -246.886038
where:
bonds (distance) C4'-P energy: -60.394
bonds (distance) P-C4' energy: -65.439
flat angles C4'-P-C4' energy: -56.281
flat angles P-C4'-P energy: -31.868
tors. eta vs tors. theta energy: -32.903
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 130
Temperature: 1.200000
Total energy: -519.658762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.658762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.964397 (E_RNA)
where:
Base-Base interactions energy: -291.536
where: short stacking energy: -131.397
Base-Backbone interact. energy: 2.009
local terms energy: -230.437767
where:
bonds (distance) C4'-P energy: -51.948
bonds (distance) P-C4' energy: -70.498
flat angles C4'-P-C4' energy: -59.810
flat angles P-C4'-P energy: -39.349
tors. eta vs tors. theta energy: -8.834
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 130
Temperature: 1.250000
Total energy: -495.946873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.946873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.171128 (E_RNA)
where:
Base-Base interactions energy: -279.259
where: short stacking energy: -134.233
Base-Backbone interact. energy: -2.087
local terms energy: -214.824597
where:
bonds (distance) C4'-P energy: -44.630
bonds (distance) P-C4' energy: -61.898
flat angles C4'-P-C4' energy: -58.663
flat angles P-C4'-P energy: -35.921
tors. eta vs tors. theta energy: -13.713
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 130
Temperature: 1.300000
Total energy: -440.464816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.464816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.143687 (E_RNA)
where:
Base-Base interactions energy: -241.440
where: short stacking energy: -119.374
Base-Backbone interact. energy: 0.200
local terms energy: -199.903494
where:
bonds (distance) C4'-P energy: -52.308
bonds (distance) P-C4' energy: -61.782
flat angles C4'-P-C4' energy: -39.479
flat angles P-C4'-P energy: -30.774
tors. eta vs tors. theta energy: -15.561
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -446.050267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.050267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.311373 (E_RNA)
where:
Base-Base interactions energy: -252.991
where: short stacking energy: -132.861
Base-Backbone interact. energy: -0.781
local terms energy: -192.539393
where:
bonds (distance) C4'-P energy: -44.049
bonds (distance) P-C4' energy: -60.769
flat angles C4'-P-C4' energy: -57.644
flat angles P-C4'-P energy: -30.736
tors. eta vs tors. theta energy: 0.659
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -1039.829638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.829638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.852283 (E_RNA)
where:
Base-Base interactions energy: -696.702
where: short stacking energy: -295.971
Base-Backbone interact. energy: -0.912
local terms energy: -342.237711
where:
bonds (distance) C4'-P energy: -69.928
bonds (distance) P-C4' energy: -61.078
flat angles C4'-P-C4' energy: -71.081
flat angles P-C4'-P energy: -50.623
tors. eta vs tors. theta energy: -89.528
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 131
Temperature: 0.950000
Total energy: -953.743436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.743436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.028104 (E_RNA)
where:
Base-Base interactions energy: -618.885
where: short stacking energy: -289.731
Base-Backbone interact. energy: -0.418
local terms energy: -334.725050
where:
bonds (distance) C4'-P energy: -68.576
bonds (distance) P-C4' energy: -57.390
flat angles C4'-P-C4' energy: -77.212
flat angles P-C4'-P energy: -51.544
tors. eta vs tors. theta energy: -80.003
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 131
Temperature: 1.000000
Total energy: -912.351099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.351099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.640421 (E_RNA)
where:
Base-Base interactions energy: -578.345
where: short stacking energy: -267.118
Base-Backbone interact. energy: 1.057
local terms energy: -335.352276
where:
bonds (distance) C4'-P energy: -70.863
bonds (distance) P-C4' energy: -76.044
flat angles C4'-P-C4' energy: -67.777
flat angles P-C4'-P energy: -48.261
tors. eta vs tors. theta energy: -72.407
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 131
Temperature: 1.050000
Total energy: -795.966111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.966111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.326728 (E_RNA)
where:
Base-Base interactions energy: -490.479
where: short stacking energy: -246.379
Base-Backbone interact. energy: -0.099
local terms energy: -305.748728
where:
bonds (distance) C4'-P energy: -61.878
bonds (distance) P-C4' energy: -66.788
flat angles C4'-P-C4' energy: -65.692
flat angles P-C4'-P energy: -51.371
tors. eta vs tors. theta energy: -60.020
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 131
Temperature: 1.100000
Total energy: -737.959460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.959460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.418708 (E_RNA)
where:
Base-Base interactions energy: -434.277
where: short stacking energy: -221.913
Base-Backbone interact. energy: -0.590
local terms energy: -303.551234
where:
bonds (distance) C4'-P energy: -68.916
bonds (distance) P-C4' energy: -64.802
flat angles C4'-P-C4' energy: -59.351
flat angles P-C4'-P energy: -43.641
tors. eta vs tors. theta energy: -66.841
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 131
Temperature: 1.150000
Total energy: -593.512967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.512967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.762619 (E_RNA)
where:
Base-Base interactions energy: -325.149
where: short stacking energy: -170.797
Base-Backbone interact. energy: -1.195
local terms energy: -267.418894
where:
bonds (distance) C4'-P energy: -58.200
bonds (distance) P-C4' energy: -69.652
flat angles C4'-P-C4' energy: -67.131
flat angles P-C4'-P energy: -37.397
tors. eta vs tors. theta energy: -35.039
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 131
Temperature: 1.200000
Total energy: -501.511677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.511677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.115049 (E_RNA)
where:
Base-Base interactions energy: -284.742
where: short stacking energy: -140.077
Base-Backbone interact. energy: 3.434
local terms energy: -220.806433
where:
bonds (distance) C4'-P energy: -54.720
bonds (distance) P-C4' energy: -69.113
flat angles C4'-P-C4' energy: -52.185
flat angles P-C4'-P energy: -31.473
tors. eta vs tors. theta energy: -13.315
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 131
Temperature: 1.250000
Total energy: -481.535374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.535374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.896419 (E_RNA)
where:
Base-Base interactions energy: -248.552
where: short stacking energy: -123.513
Base-Backbone interact. energy: -1.436
local terms energy: -231.907817
where:
bonds (distance) C4'-P energy: -65.676
bonds (distance) P-C4' energy: -68.470
flat angles C4'-P-C4' energy: -48.897
flat angles P-C4'-P energy: -27.651
tors. eta vs tors. theta energy: -21.213
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 131
Temperature: 1.300000
Total energy: -458.646363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.646363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.449382 (E_RNA)
where:
Base-Base interactions energy: -247.865
where: short stacking energy: -115.256
Base-Backbone interact. energy: -0.691
local terms energy: -210.893014
where:
bonds (distance) C4'-P energy: -67.856
bonds (distance) P-C4' energy: -59.727
flat angles C4'-P-C4' energy: -46.214
flat angles P-C4'-P energy: -28.559
tors. eta vs tors. theta energy: -8.537
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -429.963303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.963303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.182560 (E_RNA)
where:
Base-Base interactions energy: -234.407
where: short stacking energy: -117.120
Base-Backbone interact. energy: -0.819
local terms energy: -194.957059
where:
bonds (distance) C4'-P energy: -47.951
bonds (distance) P-C4' energy: -56.505
flat angles C4'-P-C4' energy: -54.753
flat angles P-C4'-P energy: -30.445
tors. eta vs tors. theta energy: -5.304
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -1031.161314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.161314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.679791 (E_RNA)
where:
Base-Base interactions energy: -693.491
where: short stacking energy: -284.262
Base-Backbone interact. energy: -2.536
local terms energy: -335.652039
where:
bonds (distance) C4'-P energy: -71.580
bonds (distance) P-C4' energy: -62.828
flat angles C4'-P-C4' energy: -74.914
flat angles P-C4'-P energy: -37.284
tors. eta vs tors. theta energy: -89.046
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 132
Temperature: 0.950000
Total energy: -964.947161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.947161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.353334 (E_RNA)
where:
Base-Base interactions energy: -612.665
where: short stacking energy: -270.227
Base-Backbone interact. energy: -0.477
local terms energy: -352.211161
where:
bonds (distance) C4'-P energy: -70.719
bonds (distance) P-C4' energy: -67.502
flat angles C4'-P-C4' energy: -79.179
flat angles P-C4'-P energy: -47.423
tors. eta vs tors. theta energy: -87.390
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 132
Temperature: 1.000000
Total energy: -887.624022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.624022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.631261 (E_RNA)
where:
Base-Base interactions energy: -561.177
where: short stacking energy: -266.763
Base-Backbone interact. energy: 0.287
local terms energy: -326.741797
where:
bonds (distance) C4'-P energy: -58.555
bonds (distance) P-C4' energy: -69.288
flat angles C4'-P-C4' energy: -68.263
flat angles P-C4'-P energy: -48.723
tors. eta vs tors. theta energy: -81.913
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 132
Temperature: 1.050000
Total energy: -803.884236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.884236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.146755 (E_RNA)
where:
Base-Base interactions energy: -504.422
where: short stacking energy: -248.091
Base-Backbone interact. energy: 0.370
local terms energy: -300.093951
where:
bonds (distance) C4'-P energy: -51.776
bonds (distance) P-C4' energy: -67.532
flat angles C4'-P-C4' energy: -73.600
flat angles P-C4'-P energy: -45.117
tors. eta vs tors. theta energy: -62.068
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 132
Temperature: 1.100000
Total energy: -704.618208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.618208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.763672 (E_RNA)
where:
Base-Base interactions energy: -429.793
where: short stacking energy: -198.659
Base-Backbone interact. energy: -2.310
local terms energy: -272.660707
where:
bonds (distance) C4'-P energy: -50.240
bonds (distance) P-C4' energy: -65.659
flat angles C4'-P-C4' energy: -62.338
flat angles P-C4'-P energy: -36.071
tors. eta vs tors. theta energy: -58.353
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 132
Temperature: 1.150000
Total energy: -569.373382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.373382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.976070 (E_RNA)
where:
Base-Base interactions energy: -331.470
where: short stacking energy: -166.690
Base-Backbone interact. energy: -1.221
local terms energy: -237.284449
where:
bonds (distance) C4'-P energy: -64.483
bonds (distance) P-C4' energy: -54.487
flat angles C4'-P-C4' energy: -56.505
flat angles P-C4'-P energy: -42.327
tors. eta vs tors. theta energy: -19.483
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 132
Temperature: 1.200000
Total energy: -497.468060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.468060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.776449 (E_RNA)
where:
Base-Base interactions energy: -261.931
where: short stacking energy: -134.456
Base-Backbone interact. energy: 2.762
local terms energy: -238.607969
where:
bonds (distance) C4'-P energy: -59.653
bonds (distance) P-C4' energy: -60.358
flat angles C4'-P-C4' energy: -58.167
flat angles P-C4'-P energy: -43.630
tors. eta vs tors. theta energy: -16.799
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 132
Temperature: 1.250000
Total energy: -481.472345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.472345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.520479 (E_RNA)
where:
Base-Base interactions energy: -241.309
where: short stacking energy: -117.449
Base-Backbone interact. energy: -2.730
local terms energy: -237.480861
where:
bonds (distance) C4'-P energy: -63.603
bonds (distance) P-C4' energy: -64.650
flat angles C4'-P-C4' energy: -59.817
flat angles P-C4'-P energy: -39.828
tors. eta vs tors. theta energy: -9.583
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 132
Temperature: 1.300000
Total energy: -441.453677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.453677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.632791 (E_RNA)
where:
Base-Base interactions energy: -232.634
where: short stacking energy: -111.580
Base-Backbone interact. energy: -0.843
local terms energy: -208.156074
where:
bonds (distance) C4'-P energy: -54.511
bonds (distance) P-C4' energy: -63.013
flat angles C4'-P-C4' energy: -43.463
flat angles P-C4'-P energy: -42.428
tors. eta vs tors. theta energy: -4.742
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -424.748346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.748346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.050454 (E_RNA)
where:
Base-Base interactions energy: -221.541
where: short stacking energy: -116.587
Base-Backbone interact. energy: 1.965
local terms energy: -205.474038
where:
bonds (distance) C4'-P energy: -46.367
bonds (distance) P-C4' energy: -60.514
flat angles C4'-P-C4' energy: -51.105
flat angles P-C4'-P energy: -29.325
tors. eta vs tors. theta energy: -18.164
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -1032.137051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.137051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.154868 (E_RNA)
where:
Base-Base interactions energy: -675.904
where: short stacking energy: -296.250
Base-Backbone interact. energy: -0.617
local terms energy: -355.634310
where:
bonds (distance) C4'-P energy: -68.949
bonds (distance) P-C4' energy: -69.022
flat angles C4'-P-C4' energy: -77.092
flat angles P-C4'-P energy: -54.438
tors. eta vs tors. theta energy: -86.135
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 133
Temperature: 0.950000
Total energy: -958.089033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.089033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.386214 (E_RNA)
where:
Base-Base interactions energy: -609.849
where: short stacking energy: -295.816
Base-Backbone interact. energy: -0.713
local terms energy: -347.824470
where:
bonds (distance) C4'-P energy: -58.830
bonds (distance) P-C4' energy: -69.998
flat angles C4'-P-C4' energy: -78.096
flat angles P-C4'-P energy: -46.928
tors. eta vs tors. theta energy: -93.973
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 133
Temperature: 1.000000
Total energy: -887.776063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.776063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.986812 (E_RNA)
where:
Base-Base interactions energy: -567.299
where: short stacking energy: -278.626
Base-Backbone interact. energy: -0.412
local terms energy: -320.276564
where:
bonds (distance) C4'-P energy: -56.459
bonds (distance) P-C4' energy: -72.347
flat angles C4'-P-C4' energy: -64.071
flat angles P-C4'-P energy: -47.688
tors. eta vs tors. theta energy: -79.711
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 133
Temperature: 1.050000
Total energy: -792.771593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.771593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.867946 (E_RNA)
where:
Base-Base interactions energy: -507.544
where: short stacking energy: -238.417
Base-Backbone interact. energy: -1.039
local terms energy: -284.284620
where:
bonds (distance) C4'-P energy: -63.862
bonds (distance) P-C4' energy: -53.816
flat angles C4'-P-C4' energy: -61.504
flat angles P-C4'-P energy: -49.337
tors. eta vs tors. theta energy: -55.766
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 133
Temperature: 1.100000
Total energy: -700.602367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.602367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.938234 (E_RNA)
where:
Base-Base interactions energy: -402.093
where: short stacking energy: -195.824
Base-Backbone interact. energy: -1.593
local terms energy: -297.251620
where:
bonds (distance) C4'-P energy: -63.357
bonds (distance) P-C4' energy: -71.949
flat angles C4'-P-C4' energy: -63.978
flat angles P-C4'-P energy: -39.992
tors. eta vs tors. theta energy: -57.976
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 133
Temperature: 1.150000
Total energy: -546.827991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.827991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.592429 (E_RNA)
where:
Base-Base interactions energy: -321.324
where: short stacking energy: -169.799
Base-Backbone interact. energy: -0.264
local terms energy: -226.004503
where:
bonds (distance) C4'-P energy: -50.067
bonds (distance) P-C4' energy: -69.485
flat angles C4'-P-C4' energy: -52.290
flat angles P-C4'-P energy: -30.151
tors. eta vs tors. theta energy: -24.012
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 133
Temperature: 1.200000
Total energy: -490.718784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.718784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.952422 (E_RNA)
where:
Base-Base interactions energy: -266.391
where: short stacking energy: -126.397
Base-Backbone interact. energy: -0.560
local terms energy: -224.001430
where:
bonds (distance) C4'-P energy: -59.032
bonds (distance) P-C4' energy: -60.923
flat angles C4'-P-C4' energy: -56.495
flat angles P-C4'-P energy: -33.236
tors. eta vs tors. theta energy: -14.315
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 133
Temperature: 1.250000
Total energy: -486.830512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.830512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.051946 (E_RNA)
where:
Base-Base interactions energy: -254.606
where: short stacking energy: -133.646
Base-Backbone interact. energy: -0.419
local terms energy: -232.026251
where:
bonds (distance) C4'-P energy: -50.154
bonds (distance) P-C4' energy: -58.699
flat angles C4'-P-C4' energy: -62.957
flat angles P-C4'-P energy: -37.139
tors. eta vs tors. theta energy: -23.078
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 133
Temperature: 1.300000
Total energy: -467.877873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.877873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.413752 (E_RNA)
where:
Base-Base interactions energy: -251.137
where: short stacking energy: -129.561
Base-Backbone interact. energy: 2.287
local terms energy: -219.563615
where:
bonds (distance) C4'-P energy: -69.470
bonds (distance) P-C4' energy: -55.282
flat angles C4'-P-C4' energy: -46.753
flat angles P-C4'-P energy: -32.814
tors. eta vs tors. theta energy: -15.244
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -426.898957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.898957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.192741 (E_RNA)
where:
Base-Base interactions energy: -224.580
where: short stacking energy: -103.183
Base-Backbone interact. energy: -0.387
local terms energy: -202.225909
where:
bonds (distance) C4'-P energy: -61.051
bonds (distance) P-C4' energy: -63.816
flat angles C4'-P-C4' energy: -52.878
flat angles P-C4'-P energy: -28.351
tors. eta vs tors. theta energy: 3.870
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -1047.690119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.690119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.715812 (E_RNA)
where:
Base-Base interactions energy: -680.988
where: short stacking energy: -291.216
Base-Backbone interact. energy: -3.857
local terms energy: -362.870407
where:
bonds (distance) C4'-P energy: -68.396
bonds (distance) P-C4' energy: -78.057
flat angles C4'-P-C4' energy: -79.626
flat angles P-C4'-P energy: -51.101
tors. eta vs tors. theta energy: -85.690
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 134
Temperature: 0.950000
Total energy: -992.866845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.866845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.311354 (E_RNA)
where:
Base-Base interactions energy: -641.731
where: short stacking energy: -308.123
Base-Backbone interact. energy: 0.945
local terms energy: -352.524675
where:
bonds (distance) C4'-P energy: -62.710
bonds (distance) P-C4' energy: -69.885
flat angles C4'-P-C4' energy: -75.898
flat angles P-C4'-P energy: -43.710
tors. eta vs tors. theta energy: -100.322
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 134
Temperature: 1.000000
Total energy: -903.127694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.127694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.564720 (E_RNA)
where:
Base-Base interactions energy: -584.900
where: short stacking energy: -286.340
Base-Backbone interact. energy: -0.514
local terms energy: -318.150868
where:
bonds (distance) C4'-P energy: -62.282
bonds (distance) P-C4' energy: -65.186
flat angles C4'-P-C4' energy: -67.778
flat angles P-C4'-P energy: -41.059
tors. eta vs tors. theta energy: -81.846
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 134
Temperature: 1.050000
Total energy: -841.251210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.251210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.573571 (E_RNA)
where:
Base-Base interactions energy: -538.340
where: short stacking energy: -246.298
Base-Backbone interact. energy: -0.116
local terms energy: -303.117827
where:
bonds (distance) C4'-P energy: -62.870
bonds (distance) P-C4' energy: -59.716
flat angles C4'-P-C4' energy: -62.428
flat angles P-C4'-P energy: -42.998
tors. eta vs tors. theta energy: -75.104
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 134
Temperature: 1.100000
Total energy: -669.398850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.398850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.644766 (E_RNA)
where:
Base-Base interactions energy: -379.665
where: short stacking energy: -185.228
Base-Backbone interact. energy: -2.078
local terms energy: -287.901502
where:
bonds (distance) C4'-P energy: -59.491
bonds (distance) P-C4' energy: -67.622
flat angles C4'-P-C4' energy: -76.447
flat angles P-C4'-P energy: -40.505
tors. eta vs tors. theta energy: -43.837
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 134
Temperature: 1.150000
Total energy: -581.313537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.313537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.482309 (E_RNA)
where:
Base-Base interactions energy: -324.240
where: short stacking energy: -166.974
Base-Backbone interact. energy: 0.466
local terms energy: -257.708453
where:
bonds (distance) C4'-P energy: -54.639
bonds (distance) P-C4' energy: -58.906
flat angles C4'-P-C4' energy: -61.932
flat angles P-C4'-P energy: -39.922
tors. eta vs tors. theta energy: -42.310
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 134
Temperature: 1.200000
Total energy: -491.815325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.815325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.076647 (E_RNA)
where:
Base-Base interactions energy: -262.541
where: short stacking energy: -116.239
Base-Backbone interact. energy: -1.132
local terms energy: -228.404140
where:
bonds (distance) C4'-P energy: -60.406
bonds (distance) P-C4' energy: -64.992
flat angles C4'-P-C4' energy: -54.973
flat angles P-C4'-P energy: -36.489
tors. eta vs tors. theta energy: -11.543
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 134
Temperature: 1.250000
Total energy: -465.864823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.864823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.210867 (E_RNA)
where:
Base-Base interactions energy: -249.755
where: short stacking energy: -123.653
Base-Backbone interact. energy: -0.902
local terms energy: -215.554437
where:
bonds (distance) C4'-P energy: -57.813
bonds (distance) P-C4' energy: -56.566
flat angles C4'-P-C4' energy: -60.263
flat angles P-C4'-P energy: -27.395
tors. eta vs tors. theta energy: -13.517
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 134
Temperature: 1.300000
Total energy: -450.354513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.354513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.653589 (E_RNA)
where:
Base-Base interactions energy: -249.476
where: short stacking energy: -140.834
Base-Backbone interact. energy: -1.642
local terms energy: -199.535189
where:
bonds (distance) C4'-P energy: -63.840
bonds (distance) P-C4' energy: -44.274
flat angles C4'-P-C4' energy: -44.427
flat angles P-C4'-P energy: -31.355
tors. eta vs tors. theta energy: -15.639
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -461.824824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.824824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.894324 (E_RNA)
where:
Base-Base interactions energy: -258.653
where: short stacking energy: -107.493
Base-Backbone interact. energy: -0.013
local terms energy: -203.228458
where:
bonds (distance) C4'-P energy: -61.759
bonds (distance) P-C4' energy: -60.428
flat angles C4'-P-C4' energy: -45.102
flat angles P-C4'-P energy: -36.771
tors. eta vs tors. theta energy: 0.832
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -1052.441766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.441766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.790983 (E_RNA)
where:
Base-Base interactions energy: -711.299
where: short stacking energy: -302.457
Base-Backbone interact. energy: 1.498
local terms energy: -342.990118
where:
bonds (distance) C4'-P energy: -68.319
bonds (distance) P-C4' energy: -69.876
flat angles C4'-P-C4' energy: -68.765
flat angles P-C4'-P energy: -47.970
tors. eta vs tors. theta energy: -88.060
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 135
Temperature: 0.950000
Total energy: -997.675405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.675405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.230066 (E_RNA)
where:
Base-Base interactions energy: -642.253
where: short stacking energy: -304.055
Base-Backbone interact. energy: 1.448
local terms energy: -357.424950
where:
bonds (distance) C4'-P energy: -71.807
bonds (distance) P-C4' energy: -69.653
flat angles C4'-P-C4' energy: -72.585
flat angles P-C4'-P energy: -52.060
tors. eta vs tors. theta energy: -91.320
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 135
Temperature: 1.000000
Total energy: -941.904525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.904525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.509295 (E_RNA)
where:
Base-Base interactions energy: -615.462
where: short stacking energy: -267.232
Base-Backbone interact. energy: 0.902
local terms energy: -327.949008
where:
bonds (distance) C4'-P energy: -70.974
bonds (distance) P-C4' energy: -64.682
flat angles C4'-P-C4' energy: -71.302
flat angles P-C4'-P energy: -45.324
tors. eta vs tors. theta energy: -75.668
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 135
Temperature: 1.050000
Total energy: -853.528027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.528027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.635614 (E_RNA)
where:
Base-Base interactions energy: -555.135
where: short stacking energy: -254.690
Base-Backbone interact. energy: -0.869
local terms energy: -297.631055
where:
bonds (distance) C4'-P energy: -62.407
bonds (distance) P-C4' energy: -56.244
flat angles C4'-P-C4' energy: -65.110
flat angles P-C4'-P energy: -39.323
tors. eta vs tors. theta energy: -74.548
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 135
Temperature: 1.100000
Total energy: -718.105517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.105517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.829375 (E_RNA)
where:
Base-Base interactions energy: -429.049
where: short stacking energy: -205.392
Base-Backbone interact. energy: -1.913
local terms energy: -287.867201
where:
bonds (distance) C4'-P energy: -59.546
bonds (distance) P-C4' energy: -68.321
flat angles C4'-P-C4' energy: -66.363
flat angles P-C4'-P energy: -45.998
tors. eta vs tors. theta energy: -47.639
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 135
Temperature: 1.150000
Total energy: -577.974738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.974738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.248722 (E_RNA)
where:
Base-Base interactions energy: -309.047
where: short stacking energy: -165.714
Base-Backbone interact. energy: -1.763
local terms energy: -267.438980
where:
bonds (distance) C4'-P energy: -75.992
bonds (distance) P-C4' energy: -56.637
flat angles C4'-P-C4' energy: -66.196
flat angles P-C4'-P energy: -36.275
tors. eta vs tors. theta energy: -32.339
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 135
Temperature: 1.200000
Total energy: -509.261936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.261936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.425976 (E_RNA)
where:
Base-Base interactions energy: -262.634
where: short stacking energy: -143.600
Base-Backbone interact. energy: -0.820
local terms energy: -245.972224
where:
bonds (distance) C4'-P energy: -62.705
bonds (distance) P-C4' energy: -65.720
flat angles C4'-P-C4' energy: -51.046
flat angles P-C4'-P energy: -45.773
tors. eta vs tors. theta energy: -20.728
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 135
Temperature: 1.250000
Total energy: -488.725797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.725797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.080138 (E_RNA)
where:
Base-Base interactions energy: -278.871
where: short stacking energy: -136.450
Base-Backbone interact. energy: -0.652
local terms energy: -209.557194
where:
bonds (distance) C4'-P energy: -64.974
bonds (distance) P-C4' energy: -68.938
flat angles C4'-P-C4' energy: -45.831
flat angles P-C4'-P energy: -14.176
tors. eta vs tors. theta energy: -15.637
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 135
Temperature: 1.300000
Total energy: -456.980658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.980658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.326091 (E_RNA)
where:
Base-Base interactions energy: -235.142
where: short stacking energy: -132.965
Base-Backbone interact. energy: 0.574
local terms energy: -222.757819
where:
bonds (distance) C4'-P energy: -55.204
bonds (distance) P-C4' energy: -53.149
flat angles C4'-P-C4' energy: -58.657
flat angles P-C4'-P energy: -40.147
tors. eta vs tors. theta energy: -15.601
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -433.558527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.558527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.190943 (E_RNA)
where:
Base-Base interactions energy: -229.659
where: short stacking energy: -113.672
Base-Backbone interact. energy: 3.088
local terms energy: -207.620369
where:
bonds (distance) C4'-P energy: -48.010
bonds (distance) P-C4' energy: -66.662
flat angles C4'-P-C4' energy: -49.197
flat angles P-C4'-P energy: -39.327
tors. eta vs tors. theta energy: -4.425
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -1052.728335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.728335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.788068 (E_RNA)
where:
Base-Base interactions energy: -705.060
where: short stacking energy: -298.603
Base-Backbone interact. energy: -1.000
local terms energy: -346.728555
where:
bonds (distance) C4'-P energy: -66.672
bonds (distance) P-C4' energy: -69.802
flat angles C4'-P-C4' energy: -71.684
flat angles P-C4'-P energy: -51.528
tors. eta vs tors. theta energy: -87.041
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 136
Temperature: 0.950000
Total energy: -992.955323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.955323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.240351 (E_RNA)
where:
Base-Base interactions energy: -639.695
where: short stacking energy: -295.924
Base-Backbone interact. energy: 2.851
local terms energy: -356.397176
where:
bonds (distance) C4'-P energy: -68.228
bonds (distance) P-C4' energy: -72.008
flat angles C4'-P-C4' energy: -72.416
flat angles P-C4'-P energy: -47.599
tors. eta vs tors. theta energy: -96.145
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 136
Temperature: 1.000000
Total energy: -935.688214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.688214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.872714 (E_RNA)
where:
Base-Base interactions energy: -605.177
where: short stacking energy: -270.278
Base-Backbone interact. energy: -2.243
local terms energy: -328.453482
where:
bonds (distance) C4'-P energy: -63.471
bonds (distance) P-C4' energy: -73.285
flat angles C4'-P-C4' energy: -70.795
flat angles P-C4'-P energy: -48.836
tors. eta vs tors. theta energy: -72.066
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 136
Temperature: 1.050000
Total energy: -826.366520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.366520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.566884 (E_RNA)
where:
Base-Base interactions energy: -533.185
where: short stacking energy: -254.851
Base-Backbone interact. energy: 0.309
local terms energy: -293.691009
where:
bonds (distance) C4'-P energy: -46.850
bonds (distance) P-C4' energy: -53.623
flat angles C4'-P-C4' energy: -73.452
flat angles P-C4'-P energy: -51.091
tors. eta vs tors. theta energy: -68.675
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 136
Temperature: 1.100000
Total energy: -709.729551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.729551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.437409 (E_RNA)
where:
Base-Base interactions energy: -440.394
where: short stacking energy: -209.927
Base-Backbone interact. energy: -2.181
local terms energy: -267.862219
where:
bonds (distance) C4'-P energy: -57.361
bonds (distance) P-C4' energy: -59.958
flat angles C4'-P-C4' energy: -71.559
flat angles P-C4'-P energy: -27.969
tors. eta vs tors. theta energy: -51.015
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 136
Temperature: 1.150000
Total energy: -570.772060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.772060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.152262 (E_RNA)
where:
Base-Base interactions energy: -313.374
where: short stacking energy: -167.737
Base-Backbone interact. energy: -0.645
local terms energy: -257.133320
where:
bonds (distance) C4'-P energy: -56.366
bonds (distance) P-C4' energy: -69.232
flat angles C4'-P-C4' energy: -59.673
flat angles P-C4'-P energy: -32.336
tors. eta vs tors. theta energy: -39.526
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 136
Temperature: 1.200000
Total energy: -543.126313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.126313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.369785 (E_RNA)
where:
Base-Base interactions energy: -287.783
where: short stacking energy: -145.696
Base-Backbone interact. energy: -2.966
local terms energy: -252.620748
where:
bonds (distance) C4'-P energy: -64.009
bonds (distance) P-C4' energy: -67.890
flat angles C4'-P-C4' energy: -62.091
flat angles P-C4'-P energy: -44.946
tors. eta vs tors. theta energy: -13.685
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 136
Temperature: 1.250000
Total energy: -482.556226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.556226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.094494 (E_RNA)
where:
Base-Base interactions energy: -271.481
where: short stacking energy: -148.796
Base-Backbone interact. energy: -1.028
local terms energy: -210.585613
where:
bonds (distance) C4'-P energy: -47.549
bonds (distance) P-C4' energy: -50.905
flat angles C4'-P-C4' energy: -64.884
flat angles P-C4'-P energy: -29.429
tors. eta vs tors. theta energy: -17.820
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 136
Temperature: 1.300000
Total energy: -446.735925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.735925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.891027 (E_RNA)
where:
Base-Base interactions energy: -204.744
where: short stacking energy: -95.522
Base-Backbone interact. energy: -0.190
local terms energy: -241.956651
where:
bonds (distance) C4'-P energy: -51.991
bonds (distance) P-C4' energy: -66.482
flat angles C4'-P-C4' energy: -65.514
flat angles P-C4'-P energy: -35.696
tors. eta vs tors. theta energy: -22.275
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -428.279129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.279129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.666053 (E_RNA)
where:
Base-Base interactions energy: -216.339
where: short stacking energy: -102.593
Base-Backbone interact. energy: -0.935
local terms energy: -211.392353
where:
bonds (distance) C4'-P energy: -59.039
bonds (distance) P-C4' energy: -53.733
flat angles C4'-P-C4' energy: -63.789
flat angles P-C4'-P energy: -40.643
tors. eta vs tors. theta energy: 5.811
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -1019.414556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.414556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.725602 (E_RNA)
where:
Base-Base interactions energy: -689.636
where: short stacking energy: -288.074
Base-Backbone interact. energy: -1.324
local terms energy: -328.766002
where:
bonds (distance) C4'-P energy: -73.532
bonds (distance) P-C4' energy: -65.584
flat angles C4'-P-C4' energy: -70.748
flat angles P-C4'-P energy: -40.486
tors. eta vs tors. theta energy: -78.416
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 137
Temperature: 0.950000
Total energy: -987.705158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.705158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.801432 (E_RNA)
where:
Base-Base interactions energy: -628.946
where: short stacking energy: -276.446
Base-Backbone interact. energy: -1.413
local terms energy: -357.441628
where:
bonds (distance) C4'-P energy: -76.228
bonds (distance) P-C4' energy: -68.876
flat angles C4'-P-C4' energy: -72.327
flat angles P-C4'-P energy: -50.086
tors. eta vs tors. theta energy: -89.925
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 137
Temperature: 1.000000
Total energy: -975.525955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.525955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.821511 (E_RNA)
where:
Base-Base interactions energy: -652.106
where: short stacking energy: -293.045
Base-Backbone interact. energy: -0.772
local terms energy: -322.943534
where:
bonds (distance) C4'-P energy: -61.685
bonds (distance) P-C4' energy: -66.236
flat angles C4'-P-C4' energy: -67.038
flat angles P-C4'-P energy: -43.299
tors. eta vs tors. theta energy: -84.685
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 137
Temperature: 1.050000
Total energy: -860.817158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.817158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.638139 (E_RNA)
where:
Base-Base interactions energy: -537.860
where: short stacking energy: -248.072
Base-Backbone interact. energy: -1.479
local terms energy: -322.298450
where:
bonds (distance) C4'-P energy: -71.254
bonds (distance) P-C4' energy: -69.821
flat angles C4'-P-C4' energy: -66.635
flat angles P-C4'-P energy: -46.169
tors. eta vs tors. theta energy: -68.419
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 137
Temperature: 1.100000
Total energy: -665.101984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.101984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.920372 (E_RNA)
where:
Base-Base interactions energy: -402.105
where: short stacking energy: -172.376
Base-Backbone interact. energy: -1.124
local terms energy: -263.691954
where:
bonds (distance) C4'-P energy: -58.917
bonds (distance) P-C4' energy: -72.379
flat angles C4'-P-C4' energy: -57.160
flat angles P-C4'-P energy: -43.856
tors. eta vs tors. theta energy: -31.380
Dist. restrs. and SS energy: 1.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 137
Temperature: 1.150000
Total energy: -579.397464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.397464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.431484 (E_RNA)
where:
Base-Base interactions energy: -343.625
where: short stacking energy: -172.154
Base-Backbone interact. energy: -1.844
local terms energy: -233.962719
where:
bonds (distance) C4'-P energy: -53.771
bonds (distance) P-C4' energy: -59.578
flat angles C4'-P-C4' energy: -49.463
flat angles P-C4'-P energy: -34.852
tors. eta vs tors. theta energy: -36.299
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 137
Temperature: 1.200000
Total energy: -508.939649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.939649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.226318 (E_RNA)
where:
Base-Base interactions energy: -284.381
where: short stacking energy: -153.340
Base-Backbone interact. energy: 0.636
local terms energy: -225.480922
where:
bonds (distance) C4'-P energy: -52.932
bonds (distance) P-C4' energy: -68.511
flat angles C4'-P-C4' energy: -51.643
flat angles P-C4'-P energy: -27.250
tors. eta vs tors. theta energy: -25.145
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 137
Temperature: 1.250000
Total energy: -510.488164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.488164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.837071 (E_RNA)
where:
Base-Base interactions energy: -288.577
where: short stacking energy: -145.228
Base-Backbone interact. energy: -0.718
local terms energy: -221.541583
where:
bonds (distance) C4'-P energy: -66.557
bonds (distance) P-C4' energy: -52.296
flat angles C4'-P-C4' energy: -57.809
flat angles P-C4'-P energy: -27.296
tors. eta vs tors. theta energy: -17.584
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 137
Temperature: 1.300000
Total energy: -443.147445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.147445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.425158 (E_RNA)
where:
Base-Base interactions energy: -215.180
where: short stacking energy: -100.535
Base-Backbone interact. energy: -1.660
local terms energy: -226.584443
where:
bonds (distance) C4'-P energy: -61.090
bonds (distance) P-C4' energy: -62.134
flat angles C4'-P-C4' energy: -58.925
flat angles P-C4'-P energy: -31.294
tors. eta vs tors. theta energy: -13.142
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -414.737295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.737295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.218888 (E_RNA)
where:
Base-Base interactions energy: -208.474
where: short stacking energy: -94.459
Base-Backbone interact. energy: 1.527
local terms energy: -208.271921
where:
bonds (distance) C4'-P energy: -62.196
bonds (distance) P-C4' energy: -64.977
flat angles C4'-P-C4' energy: -55.022
flat angles P-C4'-P energy: -26.494
tors. eta vs tors. theta energy: 0.417
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -1012.673524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.673524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.553530 (E_RNA)
where:
Base-Base interactions energy: -655.174
where: short stacking energy: -321.953
Base-Backbone interact. energy: -1.424
local terms energy: -356.956246
where:
bonds (distance) C4'-P energy: -62.272
bonds (distance) P-C4' energy: -72.434
flat angles C4'-P-C4' energy: -71.401
flat angles P-C4'-P energy: -62.259
tors. eta vs tors. theta energy: -88.591
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 138
Temperature: 0.950000
Total energy: -1016.550276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.550276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.717609 (E_RNA)
where:
Base-Base interactions energy: -661.984
where: short stacking energy: -290.849
Base-Backbone interact. energy: -1.321
local terms energy: -353.412542
where:
bonds (distance) C4'-P energy: -77.383
bonds (distance) P-C4' energy: -73.092
flat angles C4'-P-C4' energy: -72.954
flat angles P-C4'-P energy: -46.570
tors. eta vs tors. theta energy: -83.414
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 138
Temperature: 1.000000
Total energy: -950.013844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.013844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.444090 (E_RNA)
where:
Base-Base interactions energy: -610.407
where: short stacking energy: -285.054
Base-Backbone interact. energy: -1.362
local terms energy: -338.675259
where:
bonds (distance) C4'-P energy: -63.342
bonds (distance) P-C4' energy: -69.192
flat angles C4'-P-C4' energy: -66.978
flat angles P-C4'-P energy: -48.212
tors. eta vs tors. theta energy: -90.951
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 138
Temperature: 1.050000
Total energy: -834.321192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.321192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.485049 (E_RNA)
where:
Base-Base interactions energy: -532.448
where: short stacking energy: -251.811
Base-Backbone interact. energy: 3.196
local terms energy: -305.233420
where:
bonds (distance) C4'-P energy: -51.100
bonds (distance) P-C4' energy: -72.139
flat angles C4'-P-C4' energy: -68.033
flat angles P-C4'-P energy: -38.766
tors. eta vs tors. theta energy: -75.195
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 138
Temperature: 1.100000
Total energy: -681.209188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.209188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.307744 (E_RNA)
where:
Base-Base interactions energy: -396.595
where: short stacking energy: -170.473
Base-Backbone interact. energy: -1.071
local terms energy: -283.641587
where:
bonds (distance) C4'-P energy: -66.100
bonds (distance) P-C4' energy: -64.064
flat angles C4'-P-C4' energy: -63.778
flat angles P-C4'-P energy: -46.300
tors. eta vs tors. theta energy: -43.401
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 138
Temperature: 1.150000
Total energy: -583.868408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.868408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.998041 (E_RNA)
where:
Base-Base interactions energy: -340.658
where: short stacking energy: -192.357
Base-Backbone interact. energy: -0.057
local terms energy: -243.282870
where:
bonds (distance) C4'-P energy: -60.124
bonds (distance) P-C4' energy: -57.413
flat angles C4'-P-C4' energy: -60.919
flat angles P-C4'-P energy: -36.270
tors. eta vs tors. theta energy: -28.557
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 138
Temperature: 1.200000
Total energy: -546.162260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.162260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.279558 (E_RNA)
where:
Base-Base interactions energy: -299.361
where: short stacking energy: -162.906
Base-Backbone interact. energy: -1.269
local terms energy: -245.649856
where:
bonds (distance) C4'-P energy: -62.395
bonds (distance) P-C4' energy: -61.132
flat angles C4'-P-C4' energy: -58.532
flat angles P-C4'-P energy: -35.176
tors. eta vs tors. theta energy: -28.414
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 138
Temperature: 1.250000
Total energy: -474.602697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.602697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.693464 (E_RNA)
where:
Base-Base interactions energy: -244.277
where: short stacking energy: -124.225
Base-Backbone interact. energy: -0.116
local terms energy: -230.300523
where:
bonds (distance) C4'-P energy: -57.334
bonds (distance) P-C4' energy: -65.065
flat angles C4'-P-C4' energy: -56.379
flat angles P-C4'-P energy: -36.885
tors. eta vs tors. theta energy: -14.637
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 138
Temperature: 1.300000
Total energy: -433.070553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.070553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.585148 (E_RNA)
where:
Base-Base interactions energy: -238.517
where: short stacking energy: -99.809
Base-Backbone interact. energy: 0.080
local terms energy: -195.148203
where:
bonds (distance) C4'-P energy: -44.246
bonds (distance) P-C4' energy: -66.424
flat angles C4'-P-C4' energy: -39.786
flat angles P-C4'-P energy: -42.358
tors. eta vs tors. theta energy: -2.334
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -429.946710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.946710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.649349 (E_RNA)
where:
Base-Base interactions energy: -215.767
where: short stacking energy: -111.199
Base-Backbone interact. energy: 0.655
local terms energy: -215.537398
where:
bonds (distance) C4'-P energy: -60.065
bonds (distance) P-C4' energy: -67.511
flat angles C4'-P-C4' energy: -40.669
flat angles P-C4'-P energy: -44.867
tors. eta vs tors. theta energy: -2.426
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -1013.936393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.936393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.096689 (E_RNA)
where:
Base-Base interactions energy: -637.476
where: short stacking energy: -302.362
Base-Backbone interact. energy: -0.060
local terms energy: -376.560848
where:
bonds (distance) C4'-P energy: -70.386
bonds (distance) P-C4' energy: -75.553
flat angles C4'-P-C4' energy: -82.468
flat angles P-C4'-P energy: -54.854
tors. eta vs tors. theta energy: -93.298
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 139
Temperature: 0.950000
Total energy: -967.793110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.793110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.899757 (E_RNA)
where:
Base-Base interactions energy: -628.818
where: short stacking energy: -276.349
Base-Backbone interact. energy: -1.177
local terms energy: -337.904580
where:
bonds (distance) C4'-P energy: -70.865
bonds (distance) P-C4' energy: -72.611
flat angles C4'-P-C4' energy: -69.282
flat angles P-C4'-P energy: -52.796
tors. eta vs tors. theta energy: -72.351
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 139
Temperature: 1.000000
Total energy: -933.802112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.802112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.034555 (E_RNA)
where:
Base-Base interactions energy: -594.883
where: short stacking energy: -262.402
Base-Backbone interact. energy: -2.073
local terms energy: -337.078557
where:
bonds (distance) C4'-P energy: -62.625
bonds (distance) P-C4' energy: -64.955
flat angles C4'-P-C4' energy: -74.928
flat angles P-C4'-P energy: -53.166
tors. eta vs tors. theta energy: -81.404
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 139
Temperature: 1.050000
Total energy: -836.031901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.031901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.308509 (E_RNA)
where:
Base-Base interactions energy: -520.483
where: short stacking energy: -248.817
Base-Backbone interact. energy: -1.522
local terms energy: -314.302704
where:
bonds (distance) C4'-P energy: -71.525
bonds (distance) P-C4' energy: -63.058
flat angles C4'-P-C4' energy: -65.645
flat angles P-C4'-P energy: -42.566
tors. eta vs tors. theta energy: -71.508
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 139
Temperature: 1.100000
Total energy: -684.828643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.828643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.006686 (E_RNA)
where:
Base-Base interactions energy: -405.941
where: short stacking energy: -176.426
Base-Backbone interact. energy: -0.312
local terms energy: -278.754466
where:
bonds (distance) C4'-P energy: -59.200
bonds (distance) P-C4' energy: -65.814
flat angles C4'-P-C4' energy: -65.541
flat angles P-C4'-P energy: -51.096
tors. eta vs tors. theta energy: -37.104
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 139
Temperature: 1.150000
Total energy: -573.748288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.748288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.046900 (E_RNA)
where:
Base-Base interactions energy: -317.508
where: short stacking energy: -161.263
Base-Backbone interact. energy: -2.100
local terms energy: -254.439364
where:
bonds (distance) C4'-P energy: -60.456
bonds (distance) P-C4' energy: -63.682
flat angles C4'-P-C4' energy: -54.808
flat angles P-C4'-P energy: -39.744
tors. eta vs tors. theta energy: -35.750
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 139
Temperature: 1.200000
Total energy: -525.715444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.715444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.791019 (E_RNA)
where:
Base-Base interactions energy: -286.786
where: short stacking energy: -141.165
Base-Backbone interact. energy: -0.745
local terms energy: -238.259890
where:
bonds (distance) C4'-P energy: -64.821
bonds (distance) P-C4' energy: -66.044
flat angles C4'-P-C4' energy: -47.920
flat angles P-C4'-P energy: -40.458
tors. eta vs tors. theta energy: -19.017
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 139
Temperature: 1.250000
Total energy: -455.450517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.450517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.544266 (E_RNA)
where:
Base-Base interactions energy: -235.225
where: short stacking energy: -105.396
Base-Backbone interact. energy: -0.939
local terms energy: -219.380353
where:
bonds (distance) C4'-P energy: -47.235
bonds (distance) P-C4' energy: -64.983
flat angles C4'-P-C4' energy: -59.363
flat angles P-C4'-P energy: -40.340
tors. eta vs tors. theta energy: -7.458
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 139
Temperature: 1.300000
Total energy: -454.706815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.706815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.996052 (E_RNA)
where:
Base-Base interactions energy: -246.699
where: short stacking energy: -131.453
Base-Backbone interact. energy: 0.438
local terms energy: -208.735458
where:
bonds (distance) C4'-P energy: -50.615
bonds (distance) P-C4' energy: -57.045
flat angles C4'-P-C4' energy: -68.820
flat angles P-C4'-P energy: -30.337
tors. eta vs tors. theta energy: -1.918
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -420.648259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.648259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.882497 (E_RNA)
where:
Base-Base interactions energy: -230.049
where: short stacking energy: -107.316
Base-Backbone interact. energy: -1.244
local terms energy: -190.589967
where:
bonds (distance) C4'-P energy: -45.080
bonds (distance) P-C4' energy: -60.570
flat angles C4'-P-C4' energy: -46.725
flat angles P-C4'-P energy: -37.507
tors. eta vs tors. theta energy: -0.708
Dist. restrs. and SS energy: 1.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -1047.351267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.351267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.372788 (E_RNA)
where:
Base-Base interactions energy: -698.260
where: short stacking energy: -299.099
Base-Backbone interact. energy: -1.843
local terms energy: -347.269841
where:
bonds (distance) C4'-P energy: -60.877
bonds (distance) P-C4' energy: -70.294
flat angles C4'-P-C4' energy: -81.538
flat angles P-C4'-P energy: -54.132
tors. eta vs tors. theta energy: -80.428
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 140
Temperature: 0.950000
Total energy: -967.491316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.491316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.567933 (E_RNA)
where:
Base-Base interactions energy: -615.863
where: short stacking energy: -280.632
Base-Backbone interact. energy: 1.012
local terms energy: -352.716827
where:
bonds (distance) C4'-P energy: -59.865
bonds (distance) P-C4' energy: -72.158
flat angles C4'-P-C4' energy: -72.204
flat angles P-C4'-P energy: -50.699
tors. eta vs tors. theta energy: -97.790
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 140
Temperature: 1.000000
Total energy: -951.104681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.104681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.396320 (E_RNA)
where:
Base-Base interactions energy: -613.206
where: short stacking energy: -262.878
Base-Backbone interact. energy: 0.260
local terms energy: -338.449809
where:
bonds (distance) C4'-P energy: -67.138
bonds (distance) P-C4' energy: -71.695
flat angles C4'-P-C4' energy: -71.320
flat angles P-C4'-P energy: -41.120
tors. eta vs tors. theta energy: -87.177
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 140
Temperature: 1.050000
Total energy: -821.281210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.281210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.647345 (E_RNA)
where:
Base-Base interactions energy: -519.893
where: short stacking energy: -229.088
Base-Backbone interact. energy: 1.415
local terms energy: -303.168489
where:
bonds (distance) C4'-P energy: -68.984
bonds (distance) P-C4' energy: -62.271
flat angles C4'-P-C4' energy: -66.368
flat angles P-C4'-P energy: -47.205
tors. eta vs tors. theta energy: -58.341
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 140
Temperature: 1.100000
Total energy: -753.319964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.319964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.907851 (E_RNA)
where:
Base-Base interactions energy: -464.731
where: short stacking energy: -205.697
Base-Backbone interact. energy: -0.723
local terms energy: -288.453070
where:
bonds (distance) C4'-P energy: -71.675
bonds (distance) P-C4' energy: -59.034
flat angles C4'-P-C4' energy: -65.887
flat angles P-C4'-P energy: -40.089
tors. eta vs tors. theta energy: -51.768
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 140
Temperature: 1.150000
Total energy: -553.582056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.582056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.711807 (E_RNA)
where:
Base-Base interactions energy: -287.957
where: short stacking energy: -148.154
Base-Backbone interact. energy: 0.969
local terms energy: -266.723655
where:
bonds (distance) C4'-P energy: -55.031
bonds (distance) P-C4' energy: -72.669
flat angles C4'-P-C4' energy: -61.297
flat angles P-C4'-P energy: -45.834
tors. eta vs tors. theta energy: -31.892
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 140
Temperature: 1.200000
Total energy: -520.783641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.783641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.718260 (E_RNA)
where:
Base-Base interactions energy: -287.128
where: short stacking energy: -159.070
Base-Backbone interact. energy: 1.168
local terms energy: -235.757536
where:
bonds (distance) C4'-P energy: -48.352
bonds (distance) P-C4' energy: -64.720
flat angles C4'-P-C4' energy: -57.364
flat angles P-C4'-P energy: -35.307
tors. eta vs tors. theta energy: -30.015
Dist. restrs. and SS energy: 0.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 140
Temperature: 1.250000
Total energy: -528.140376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.140376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.956579 (E_RNA)
where:
Base-Base interactions energy: -314.261
where: short stacking energy: -158.607
Base-Backbone interact. energy: -1.069
local terms energy: -213.626535
where:
bonds (distance) C4'-P energy: -52.063
bonds (distance) P-C4' energy: -58.144
flat angles C4'-P-C4' energy: -49.730
flat angles P-C4'-P energy: -34.560
tors. eta vs tors. theta energy: -19.130
Dist. restrs. and SS energy: 0.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 140
Temperature: 1.300000
Total energy: -459.343401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.343401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.596083 (E_RNA)
where:
Base-Base interactions energy: -239.341
where: short stacking energy: -123.959
Base-Backbone interact. energy: -1.051
local terms energy: -219.204029
where:
bonds (distance) C4'-P energy: -53.565
bonds (distance) P-C4' energy: -66.814
flat angles C4'-P-C4' energy: -46.306
flat angles P-C4'-P energy: -33.909
tors. eta vs tors. theta energy: -18.610
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -399.597063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.597063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.747968 (E_RNA)
where:
Base-Base interactions energy: -207.222
where: short stacking energy: -103.213
Base-Backbone interact. energy: 1.336
local terms energy: -196.861710
where:
bonds (distance) C4'-P energy: -48.309
bonds (distance) P-C4' energy: -62.750
flat angles C4'-P-C4' energy: -42.721
flat angles P-C4'-P energy: -37.287
tors. eta vs tors. theta energy: -5.795
Dist. restrs. and SS energy: 3.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -1058.112299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.112299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.252140 (E_RNA)
where:
Base-Base interactions energy: -711.419
where: short stacking energy: -288.855
Base-Backbone interact. energy: -2.818
local terms energy: -344.015643
where:
bonds (distance) C4'-P energy: -66.617
bonds (distance) P-C4' energy: -62.537
flat angles C4'-P-C4' energy: -73.847
flat angles P-C4'-P energy: -55.452
tors. eta vs tors. theta energy: -85.562
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 141
Temperature: 0.950000
Total energy: -1004.246089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.246089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.494141 (E_RNA)
where:
Base-Base interactions energy: -629.788
where: short stacking energy: -293.318
Base-Backbone interact. energy: -1.042
local terms energy: -373.663787
where:
bonds (distance) C4'-P energy: -76.562
bonds (distance) P-C4' energy: -73.551
flat angles C4'-P-C4' energy: -75.478
flat angles P-C4'-P energy: -51.600
tors. eta vs tors. theta energy: -96.473
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 141
Temperature: 1.000000
Total energy: -941.190437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.190437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.472953 (E_RNA)
where:
Base-Base interactions energy: -617.461
where: short stacking energy: -276.174
Base-Backbone interact. energy: -2.064
local terms energy: -321.948141
where:
bonds (distance) C4'-P energy: -64.129
bonds (distance) P-C4' energy: -70.986
flat angles C4'-P-C4' energy: -65.137
flat angles P-C4'-P energy: -44.360
tors. eta vs tors. theta energy: -77.336
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 141
Temperature: 1.050000
Total energy: -825.832666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.832666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.840779 (E_RNA)
where:
Base-Base interactions energy: -522.792
where: short stacking energy: -252.737
Base-Backbone interact. energy: -1.555
local terms energy: -301.494063
where:
bonds (distance) C4'-P energy: -61.265
bonds (distance) P-C4' energy: -57.143
flat angles C4'-P-C4' energy: -70.642
flat angles P-C4'-P energy: -44.565
tors. eta vs tors. theta energy: -67.879
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 141
Temperature: 1.100000
Total energy: -730.292745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.292745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.712451 (E_RNA)
where:
Base-Base interactions energy: -459.132
where: short stacking energy: -194.436
Base-Backbone interact. energy: -2.348
local terms energy: -269.232614
where:
bonds (distance) C4'-P energy: -55.668
bonds (distance) P-C4' energy: -65.845
flat angles C4'-P-C4' energy: -54.796
flat angles P-C4'-P energy: -38.635
tors. eta vs tors. theta energy: -54.288
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 141
Temperature: 1.150000
Total energy: -584.331123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.331123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.466701 (E_RNA)
where:
Base-Base interactions energy: -325.243
where: short stacking energy: -155.354
Base-Backbone interact. energy: 2.891
local terms energy: -262.114373
where:
bonds (distance) C4'-P energy: -56.052
bonds (distance) P-C4' energy: -75.691
flat angles C4'-P-C4' energy: -58.798
flat angles P-C4'-P energy: -39.048
tors. eta vs tors. theta energy: -32.524
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 141
Temperature: 1.200000
Total energy: -555.536270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.536270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.301742 (E_RNA)
where:
Base-Base interactions energy: -283.732
where: short stacking energy: -146.657
Base-Backbone interact. energy: -1.231
local terms energy: -271.338891
where:
bonds (distance) C4'-P energy: -65.347
bonds (distance) P-C4' energy: -67.474
flat angles C4'-P-C4' energy: -68.204
flat angles P-C4'-P energy: -42.678
tors. eta vs tors. theta energy: -27.636
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 141
Temperature: 1.250000
Total energy: -476.407351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.407351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.986954 (E_RNA)
where:
Base-Base interactions energy: -248.415
where: short stacking energy: -132.223
Base-Backbone interact. energy: 0.182
local terms energy: -228.753574
where:
bonds (distance) C4'-P energy: -63.280
bonds (distance) P-C4' energy: -63.673
flat angles C4'-P-C4' energy: -44.796
flat angles P-C4'-P energy: -38.451
tors. eta vs tors. theta energy: -18.554
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 141
Temperature: 1.300000
Total energy: -453.560090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.560090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.970077 (E_RNA)
where:
Base-Base interactions energy: -240.382
where: short stacking energy: -120.921
Base-Backbone interact. energy: -0.668
local terms energy: -212.919353
where:
bonds (distance) C4'-P energy: -37.149
bonds (distance) P-C4' energy: -66.237
flat angles C4'-P-C4' energy: -64.682
flat angles P-C4'-P energy: -35.249
tors. eta vs tors. theta energy: -9.603
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -438.521884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.521884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.786748 (E_RNA)
where:
Base-Base interactions energy: -238.003
where: short stacking energy: -125.873
Base-Backbone interact. energy: -0.315
local terms energy: -200.468696
where:
bonds (distance) C4'-P energy: -56.012
bonds (distance) P-C4' energy: -48.947
flat angles C4'-P-C4' energy: -55.558
flat angles P-C4'-P energy: -22.267
tors. eta vs tors. theta energy: -17.685
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -1055.245871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.245871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.506401 (E_RNA)
where:
Base-Base interactions energy: -709.260
where: short stacking energy: -286.017
Base-Backbone interact. energy: -3.585
local terms energy: -342.660994
where:
bonds (distance) C4'-P energy: -65.240
bonds (distance) P-C4' energy: -66.192
flat angles C4'-P-C4' energy: -77.312
flat angles P-C4'-P energy: -41.091
tors. eta vs tors. theta energy: -92.825
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 142
Temperature: 0.950000
Total energy: -990.523721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.523721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.621988 (E_RNA)
where:
Base-Base interactions energy: -640.139
where: short stacking energy: -279.333
Base-Backbone interact. energy: -0.096
local terms energy: -350.387437
where:
bonds (distance) C4'-P energy: -72.283
bonds (distance) P-C4' energy: -75.139
flat angles C4'-P-C4' energy: -75.899
flat angles P-C4'-P energy: -44.074
tors. eta vs tors. theta energy: -82.994
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 142
Temperature: 1.000000
Total energy: -917.076184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.076184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.248999 (E_RNA)
where:
Base-Base interactions energy: -592.549
where: short stacking energy: -274.063
Base-Backbone interact. energy: -2.270
local terms energy: -322.430487
where:
bonds (distance) C4'-P energy: -65.001
bonds (distance) P-C4' energy: -67.528
flat angles C4'-P-C4' energy: -65.727
flat angles P-C4'-P energy: -35.934
tors. eta vs tors. theta energy: -88.240
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 142
Temperature: 1.050000
Total energy: -825.870915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.870915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.384121 (E_RNA)
where:
Base-Base interactions energy: -491.658
where: short stacking energy: -238.479
Base-Backbone interact. energy: -0.803
local terms energy: -333.923283
where:
bonds (distance) C4'-P energy: -67.405
bonds (distance) P-C4' energy: -67.279
flat angles C4'-P-C4' energy: -68.068
flat angles P-C4'-P energy: -54.400
tors. eta vs tors. theta energy: -76.772
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 142
Temperature: 1.100000
Total energy: -734.546305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.546305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.690828 (E_RNA)
where:
Base-Base interactions energy: -450.701
where: short stacking energy: -209.278
Base-Backbone interact. energy: -1.350
local terms energy: -282.640068
where:
bonds (distance) C4'-P energy: -62.152
bonds (distance) P-C4' energy: -72.282
flat angles C4'-P-C4' energy: -62.056
flat angles P-C4'-P energy: -40.930
tors. eta vs tors. theta energy: -45.220
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 142
Temperature: 1.150000
Total energy: -543.437750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.437750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.834903 (E_RNA)
where:
Base-Base interactions energy: -303.169
where: short stacking energy: -174.663
Base-Backbone interact. energy: -0.411
local terms energy: -240.255403
where:
bonds (distance) C4'-P energy: -52.697
bonds (distance) P-C4' energy: -59.786
flat angles C4'-P-C4' energy: -53.041
flat angles P-C4'-P energy: -40.552
tors. eta vs tors. theta energy: -34.180
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 142
Temperature: 1.200000
Total energy: -500.458436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.458436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.259698 (E_RNA)
where:
Base-Base interactions energy: -266.834
where: short stacking energy: -138.968
Base-Backbone interact. energy: 6.986
local terms energy: -241.411569
where:
bonds (distance) C4'-P energy: -59.439
bonds (distance) P-C4' energy: -61.991
flat angles C4'-P-C4' energy: -56.651
flat angles P-C4'-P energy: -38.946
tors. eta vs tors. theta energy: -24.383
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 142
Temperature: 1.250000
Total energy: -560.509098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.509098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.874449 (E_RNA)
where:
Base-Base interactions energy: -321.539
where: short stacking energy: -159.638
Base-Backbone interact. energy: 0.434
local terms energy: -239.769127
where:
bonds (distance) C4'-P energy: -54.228
bonds (distance) P-C4' energy: -60.754
flat angles C4'-P-C4' energy: -59.391
flat angles P-C4'-P energy: -39.662
tors. eta vs tors. theta energy: -25.735
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 142
Temperature: 1.300000
Total energy: -453.120973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.120973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.356554 (E_RNA)
where:
Base-Base interactions energy: -253.042
where: short stacking energy: -126.993
Base-Backbone interact. energy: 3.120
local terms energy: -203.434495
where:
bonds (distance) C4'-P energy: -64.071
bonds (distance) P-C4' energy: -47.797
flat angles C4'-P-C4' energy: -51.820
flat angles P-C4'-P energy: -20.827
tors. eta vs tors. theta energy: -18.920
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -426.690815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.690815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.946847 (E_RNA)
where:
Base-Base interactions energy: -216.593
where: short stacking energy: -108.521
Base-Backbone interact. energy: 0.243
local terms energy: -210.597559
where:
bonds (distance) C4'-P energy: -59.189
bonds (distance) P-C4' energy: -64.335
flat angles C4'-P-C4' energy: -52.495
flat angles P-C4'-P energy: -34.314
tors. eta vs tors. theta energy: -0.266
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -1038.759384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.759384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.072745 (E_RNA)
where:
Base-Base interactions energy: -684.648
where: short stacking energy: -275.650
Base-Backbone interact. energy: -0.722
local terms energy: -353.702304
where:
bonds (distance) C4'-P energy: -75.221
bonds (distance) P-C4' energy: -68.466
flat angles C4'-P-C4' energy: -83.881
flat angles P-C4'-P energy: -46.401
tors. eta vs tors. theta energy: -79.734
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 143
Temperature: 0.950000
Total energy: -938.083912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.083912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.536841 (E_RNA)
where:
Base-Base interactions energy: -595.445
where: short stacking energy: -294.693
Base-Backbone interact. energy: -3.012
local terms energy: -340.079255
where:
bonds (distance) C4'-P energy: -69.330
bonds (distance) P-C4' energy: -53.678
flat angles C4'-P-C4' energy: -71.211
flat angles P-C4'-P energy: -52.087
tors. eta vs tors. theta energy: -93.774
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 143
Temperature: 1.000000
Total energy: -931.649278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.649278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.950612 (E_RNA)
where:
Base-Base interactions energy: -605.838
where: short stacking energy: -251.737
Base-Backbone interact. energy: -1.715
local terms energy: -324.398225
where:
bonds (distance) C4'-P energy: -65.746
bonds (distance) P-C4' energy: -57.235
flat angles C4'-P-C4' energy: -80.297
flat angles P-C4'-P energy: -42.886
tors. eta vs tors. theta energy: -78.234
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 143
Temperature: 1.050000
Total energy: -848.685408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.685408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.886272 (E_RNA)
where:
Base-Base interactions energy: -538.627
where: short stacking energy: -257.193
Base-Backbone interact. energy: 1.050
local terms energy: -311.309673
where:
bonds (distance) C4'-P energy: -56.381
bonds (distance) P-C4' energy: -51.304
flat angles C4'-P-C4' energy: -74.485
flat angles P-C4'-P energy: -52.368
tors. eta vs tors. theta energy: -76.772
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 143
Temperature: 1.100000
Total energy: -687.147554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.147554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.242175 (E_RNA)
where:
Base-Base interactions energy: -432.793
where: short stacking energy: -162.219
Base-Backbone interact. energy: -0.053
local terms energy: -254.395935
where:
bonds (distance) C4'-P energy: -59.413
bonds (distance) P-C4' energy: -65.169
flat angles C4'-P-C4' energy: -53.776
flat angles P-C4'-P energy: -40.903
tors. eta vs tors. theta energy: -35.136
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 143
Temperature: 1.150000
Total energy: -597.991185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.991185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.454857 (E_RNA)
where:
Base-Base interactions energy: -348.683
where: short stacking energy: -138.788
Base-Backbone interact. energy: -3.363
local terms energy: -246.408635
where:
bonds (distance) C4'-P energy: -61.527
bonds (distance) P-C4' energy: -66.846
flat angles C4'-P-C4' energy: -54.696
flat angles P-C4'-P energy: -35.453
tors. eta vs tors. theta energy: -27.886
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 143
Temperature: 1.200000
Total energy: -498.212678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.212678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.360453 (E_RNA)
where:
Base-Base interactions energy: -265.470
where: short stacking energy: -136.535
Base-Backbone interact. energy: -1.078
local terms energy: -231.813285
where:
bonds (distance) C4'-P energy: -55.528
bonds (distance) P-C4' energy: -74.053
flat angles C4'-P-C4' energy: -46.038
flat angles P-C4'-P energy: -33.794
tors. eta vs tors. theta energy: -22.400
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 143
Temperature: 1.250000
Total energy: -508.907908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.907908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.189657 (E_RNA)
where:
Base-Base interactions energy: -296.545
where: short stacking energy: -136.919
Base-Backbone interact. energy: -1.463
local terms energy: -211.181929
where:
bonds (distance) C4'-P energy: -50.548
bonds (distance) P-C4' energy: -59.733
flat angles C4'-P-C4' energy: -48.524
flat angles P-C4'-P energy: -38.474
tors. eta vs tors. theta energy: -13.903
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 143
Temperature: 1.300000
Total energy: -455.173492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.173492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.489891 (E_RNA)
where:
Base-Base interactions energy: -252.419
where: short stacking energy: -120.299
Base-Backbone interact. energy: -0.264
local terms energy: -202.806787
where:
bonds (distance) C4'-P energy: -55.364
bonds (distance) P-C4' energy: -46.546
flat angles C4'-P-C4' energy: -52.463
flat angles P-C4'-P energy: -37.229
tors. eta vs tors. theta energy: -11.205
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -450.793763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.793763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.299014 (E_RNA)
where:
Base-Base interactions energy: -249.382
where: short stacking energy: -106.266
Base-Backbone interact. energy: 1.287
local terms energy: -203.203714
where:
bonds (distance) C4'-P energy: -63.934
bonds (distance) P-C4' energy: -59.178
flat angles C4'-P-C4' energy: -51.036
flat angles P-C4'-P energy: -29.918
tors. eta vs tors. theta energy: 0.862
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -1029.097952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.097952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.252312 (E_RNA)
where:
Base-Base interactions energy: -681.954
where: short stacking energy: -287.836
Base-Backbone interact. energy: -0.060
local terms energy: -347.237849
where:
bonds (distance) C4'-P energy: -72.289
bonds (distance) P-C4' energy: -61.613
flat angles C4'-P-C4' energy: -73.236
flat angles P-C4'-P energy: -54.449
tors. eta vs tors. theta energy: -85.651
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 144
Temperature: 0.950000
Total energy: -978.863338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.863338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.933781 (E_RNA)
where:
Base-Base interactions energy: -624.475
where: short stacking energy: -297.700
Base-Backbone interact. energy: 0.471
local terms energy: -354.929848
where:
bonds (distance) C4'-P energy: -64.610
bonds (distance) P-C4' energy: -62.231
flat angles C4'-P-C4' energy: -77.996
flat angles P-C4'-P energy: -50.577
tors. eta vs tors. theta energy: -99.515
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 144
Temperature: 1.000000
Total energy: -957.029748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.029748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.124804 (E_RNA)
where:
Base-Base interactions energy: -627.102
where: short stacking energy: -300.315
Base-Backbone interact. energy: -0.318
local terms energy: -329.704781
where:
bonds (distance) C4'-P energy: -56.784
bonds (distance) P-C4' energy: -65.634
flat angles C4'-P-C4' energy: -74.497
flat angles P-C4'-P energy: -34.804
tors. eta vs tors. theta energy: -97.985
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 144
Temperature: 1.050000
Total energy: -841.180096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.180096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.773584 (E_RNA)
where:
Base-Base interactions energy: -530.554
where: short stacking energy: -266.137
Base-Backbone interact. energy: -1.250
local terms energy: -309.969255
where:
bonds (distance) C4'-P energy: -58.559
bonds (distance) P-C4' energy: -69.092
flat angles C4'-P-C4' energy: -62.857
flat angles P-C4'-P energy: -40.173
tors. eta vs tors. theta energy: -79.289
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 144
Temperature: 1.100000
Total energy: -698.253038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.253038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.681273 (E_RNA)
where:
Base-Base interactions energy: -416.363
where: short stacking energy: -194.157
Base-Backbone interact. energy: -1.986
local terms energy: -280.332295
where:
bonds (distance) C4'-P energy: -59.653
bonds (distance) P-C4' energy: -72.891
flat angles C4'-P-C4' energy: -62.102
flat angles P-C4'-P energy: -44.743
tors. eta vs tors. theta energy: -40.944
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 144
Temperature: 1.150000
Total energy: -602.239316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.239316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.437052 (E_RNA)
where:
Base-Base interactions energy: -335.786
where: short stacking energy: -171.494
Base-Backbone interact. energy: 1.173
local terms energy: -267.823849
where:
bonds (distance) C4'-P energy: -61.315
bonds (distance) P-C4' energy: -52.341
flat angles C4'-P-C4' energy: -74.011
flat angles P-C4'-P energy: -50.371
tors. eta vs tors. theta energy: -29.786
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 144
Temperature: 1.200000
Total energy: -553.327972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.327972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.906163 (E_RNA)
where:
Base-Base interactions energy: -298.852
where: short stacking energy: -161.297
Base-Backbone interact. energy: 0.878
local terms energy: -255.932279
where:
bonds (distance) C4'-P energy: -55.700
bonds (distance) P-C4' energy: -68.549
flat angles C4'-P-C4' energy: -60.410
flat angles P-C4'-P energy: -38.098
tors. eta vs tors. theta energy: -33.174
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 144
Temperature: 1.250000
Total energy: -486.503192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.503192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.466025 (E_RNA)
where:
Base-Base interactions energy: -255.345
where: short stacking energy: -114.839
Base-Backbone interact. energy: -0.478
local terms energy: -231.642980
where:
bonds (distance) C4'-P energy: -67.998
bonds (distance) P-C4' energy: -67.109
flat angles C4'-P-C4' energy: -53.252
flat angles P-C4'-P energy: -29.492
tors. eta vs tors. theta energy: -13.792
Dist. restrs. and SS energy: 0.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 144
Temperature: 1.300000
Total energy: -455.116254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.116254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.440728 (E_RNA)
where:
Base-Base interactions energy: -236.794
where: short stacking energy: -103.749
Base-Backbone interact. energy: -2.201
local terms energy: -216.445743
where:
bonds (distance) C4'-P energy: -53.917
bonds (distance) P-C4' energy: -65.826
flat angles C4'-P-C4' energy: -52.717
flat angles P-C4'-P energy: -40.807
tors. eta vs tors. theta energy: -3.179
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -444.849934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.849934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.030652 (E_RNA)
where:
Base-Base interactions energy: -252.850
where: short stacking energy: -121.279
Base-Backbone interact. energy: 0.158
local terms energy: -192.339154
where:
bonds (distance) C4'-P energy: -57.438
bonds (distance) P-C4' energy: -62.852
flat angles C4'-P-C4' energy: -46.846
flat angles P-C4'-P energy: -18.479
tors. eta vs tors. theta energy: -6.724
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -1013.376163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.376163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.404982 (E_RNA)
where:
Base-Base interactions energy: -672.716
where: short stacking energy: -282.484
Base-Backbone interact. energy: -1.459
local terms energy: -339.230094
where:
bonds (distance) C4'-P energy: -69.014
bonds (distance) P-C4' energy: -73.062
flat angles C4'-P-C4' energy: -73.019
flat angles P-C4'-P energy: -46.247
tors. eta vs tors. theta energy: -77.887
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 145
Temperature: 0.950000
Total energy: -1014.969638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.969638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.265138 (E_RNA)
where:
Base-Base interactions energy: -658.484
where: short stacking energy: -299.403
Base-Backbone interact. energy: -1.495
local terms energy: -355.285752
where:
bonds (distance) C4'-P energy: -59.952
bonds (distance) P-C4' energy: -71.951
flat angles C4'-P-C4' energy: -73.052
flat angles P-C4'-P energy: -52.339
tors. eta vs tors. theta energy: -97.992
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 145
Temperature: 1.000000
Total energy: -960.812003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.812003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.133789 (E_RNA)
where:
Base-Base interactions energy: -616.265
where: short stacking energy: -278.464
Base-Backbone interact. energy: 0.019
local terms energy: -344.886845
where:
bonds (distance) C4'-P energy: -76.168
bonds (distance) P-C4' energy: -66.699
flat angles C4'-P-C4' energy: -74.551
flat angles P-C4'-P energy: -36.329
tors. eta vs tors. theta energy: -91.139
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 145
Temperature: 1.050000
Total energy: -845.992061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.992061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.214386 (E_RNA)
where:
Base-Base interactions energy: -536.956
where: short stacking energy: -252.102
Base-Backbone interact. energy: -0.944
local terms energy: -308.313995
where:
bonds (distance) C4'-P energy: -58.586
bonds (distance) P-C4' energy: -57.736
flat angles C4'-P-C4' energy: -70.387
flat angles P-C4'-P energy: -45.392
tors. eta vs tors. theta energy: -76.213
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 145
Temperature: 1.100000
Total energy: -682.870069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.870069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.010673 (E_RNA)
where:
Base-Base interactions energy: -416.865
where: short stacking energy: -189.977
Base-Backbone interact. energy: -0.498
local terms energy: -265.647510
where:
bonds (distance) C4'-P energy: -53.738
bonds (distance) P-C4' energy: -64.321
flat angles C4'-P-C4' energy: -61.915
flat angles P-C4'-P energy: -39.265
tors. eta vs tors. theta energy: -46.408
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 145
Temperature: 1.150000
Total energy: -614.517111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.517111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.790807 (E_RNA)
where:
Base-Base interactions energy: -349.582
where: short stacking energy: -170.281
Base-Backbone interact. energy: -0.648
local terms energy: -264.561615
where:
bonds (distance) C4'-P energy: -64.495
bonds (distance) P-C4' energy: -64.776
flat angles C4'-P-C4' energy: -59.019
flat angles P-C4'-P energy: -35.217
tors. eta vs tors. theta energy: -41.055
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 145
Temperature: 1.200000
Total energy: -505.045004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.045004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.532609 (E_RNA)
where:
Base-Base interactions energy: -277.973
where: short stacking energy: -135.721
Base-Backbone interact. energy: -1.771
local terms energy: -225.789492
where:
bonds (distance) C4'-P energy: -53.884
bonds (distance) P-C4' energy: -55.972
flat angles C4'-P-C4' energy: -70.782
flat angles P-C4'-P energy: -37.486
tors. eta vs tors. theta energy: -7.664
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 145
Temperature: 1.250000
Total energy: -501.619183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.619183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.149897 (E_RNA)
where:
Base-Base interactions energy: -270.518
where: short stacking energy: -141.463
Base-Backbone interact. energy: 0.472
local terms energy: -234.104530
where:
bonds (distance) C4'-P energy: -55.582
bonds (distance) P-C4' energy: -64.147
flat angles C4'-P-C4' energy: -58.835
flat angles P-C4'-P energy: -38.019
tors. eta vs tors. theta energy: -17.522
Dist. restrs. and SS energy: 2.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 145
Temperature: 1.300000
Total energy: -454.922770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.922770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.428940 (E_RNA)
where:
Base-Base interactions energy: -239.115
where: short stacking energy: -116.659
Base-Backbone interact. energy: -1.049
local terms energy: -215.265154
where:
bonds (distance) C4'-P energy: -52.334
bonds (distance) P-C4' energy: -56.063
flat angles C4'-P-C4' energy: -48.351
flat angles P-C4'-P energy: -41.290
tors. eta vs tors. theta energy: -17.228
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -440.640408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.640408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.160939 (E_RNA)
where:
Base-Base interactions energy: -251.467
where: short stacking energy: -127.297
Base-Backbone interact. energy: -2.182
local terms energy: -187.512165
where:
bonds (distance) C4'-P energy: -53.214
bonds (distance) P-C4' energy: -57.889
flat angles C4'-P-C4' energy: -34.537
flat angles P-C4'-P energy: -30.968
tors. eta vs tors. theta energy: -10.904
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -1045.096995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.096995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.175612 (E_RNA)
where:
Base-Base interactions energy: -674.313
where: short stacking energy: -316.744
Base-Backbone interact. energy: -1.275
local terms energy: -369.587678
where:
bonds (distance) C4'-P energy: -75.109
bonds (distance) P-C4' energy: -75.629
flat angles C4'-P-C4' energy: -76.396
flat angles P-C4'-P energy: -47.502
tors. eta vs tors. theta energy: -94.951
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 146
Temperature: 0.950000
Total energy: -1011.751462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.751462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.979188 (E_RNA)
where:
Base-Base interactions energy: -679.192
where: short stacking energy: -279.822
Base-Backbone interact. energy: -0.623
local terms energy: -332.163843
where:
bonds (distance) C4'-P energy: -62.107
bonds (distance) P-C4' energy: -72.389
flat angles C4'-P-C4' energy: -68.951
flat angles P-C4'-P energy: -50.102
tors. eta vs tors. theta energy: -78.615
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 146
Temperature: 1.000000
Total energy: -930.099995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.099995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.730624 (E_RNA)
where:
Base-Base interactions energy: -619.421
where: short stacking energy: -290.797
Base-Backbone interact. energy: -2.361
local terms energy: -308.948917
where:
bonds (distance) C4'-P energy: -58.640
bonds (distance) P-C4' energy: -64.991
flat angles C4'-P-C4' energy: -59.946
flat angles P-C4'-P energy: -41.191
tors. eta vs tors. theta energy: -84.182
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 146
Temperature: 1.050000
Total energy: -852.768575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.768575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.420794 (E_RNA)
where:
Base-Base interactions energy: -553.903
where: short stacking energy: -254.445
Base-Backbone interact. energy: 0.412
local terms energy: -299.929541
where:
bonds (distance) C4'-P energy: -49.910
bonds (distance) P-C4' energy: -64.305
flat angles C4'-P-C4' energy: -65.947
flat angles P-C4'-P energy: -43.197
tors. eta vs tors. theta energy: -76.570
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 146
Temperature: 1.100000
Total energy: -719.667644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.667644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.339116 (E_RNA)
where:
Base-Base interactions energy: -441.708
where: short stacking energy: -204.250
Base-Backbone interact. energy: -2.612
local terms energy: -276.018864
where:
bonds (distance) C4'-P energy: -51.771
bonds (distance) P-C4' energy: -54.176
flat angles C4'-P-C4' energy: -73.552
flat angles P-C4'-P energy: -47.714
tors. eta vs tors. theta energy: -48.806
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 146
Temperature: 1.150000
Total energy: -671.072790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.072790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.297852 (E_RNA)
where:
Base-Base interactions energy: -405.054
where: short stacking energy: -211.329
Base-Backbone interact. energy: 0.869
local terms energy: -267.112518
where:
bonds (distance) C4'-P energy: -57.870
bonds (distance) P-C4' energy: -53.269
flat angles C4'-P-C4' energy: -64.837
flat angles P-C4'-P energy: -37.311
tors. eta vs tors. theta energy: -53.826
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 146
Temperature: 1.200000
Total energy: -515.897404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.897404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.316403 (E_RNA)
where:
Base-Base interactions energy: -275.579
where: short stacking energy: -145.814
Base-Backbone interact. energy: 0.103
local terms energy: -240.840055
where:
bonds (distance) C4'-P energy: -58.421
bonds (distance) P-C4' energy: -69.316
flat angles C4'-P-C4' energy: -59.635
flat angles P-C4'-P energy: -29.539
tors. eta vs tors. theta energy: -23.928
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 146
Temperature: 1.250000
Total energy: -515.140487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.140487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.288158 (E_RNA)
where:
Base-Base interactions energy: -285.916
where: short stacking energy: -118.365
Base-Backbone interact. energy: -1.470
local terms energy: -227.901746
where:
bonds (distance) C4'-P energy: -70.262
bonds (distance) P-C4' energy: -59.375
flat angles C4'-P-C4' energy: -50.680
flat angles P-C4'-P energy: -30.318
tors. eta vs tors. theta energy: -17.267
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 146
Temperature: 1.300000
Total energy: -452.323403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.323403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.961821 (E_RNA)
where:
Base-Base interactions energy: -213.498
where: short stacking energy: -106.874
Base-Backbone interact. energy: -1.803
local terms energy: -237.660927
where:
bonds (distance) C4'-P energy: -62.035
bonds (distance) P-C4' energy: -53.459
flat angles C4'-P-C4' energy: -61.002
flat angles P-C4'-P energy: -39.216
tors. eta vs tors. theta energy: -21.949
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -411.257048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.257048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.759053 (E_RNA)
where:
Base-Base interactions energy: -218.458
where: short stacking energy: -120.029
Base-Backbone interact. energy: -0.985
local terms energy: -198.316098
where:
bonds (distance) C4'-P energy: -65.841
bonds (distance) P-C4' energy: -53.736
flat angles C4'-P-C4' energy: -49.044
flat angles P-C4'-P energy: -26.708
tors. eta vs tors. theta energy: -2.987
Dist. restrs. and SS energy: 6.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -1040.250561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.250561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.416750 (E_RNA)
where:
Base-Base interactions energy: -688.607
where: short stacking energy: -317.832
Base-Backbone interact. energy: -1.061
local terms energy: -350.748030
where:
bonds (distance) C4'-P energy: -64.364
bonds (distance) P-C4' energy: -66.456
flat angles C4'-P-C4' energy: -78.380
flat angles P-C4'-P energy: -48.068
tors. eta vs tors. theta energy: -93.480
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 147
Temperature: 0.950000
Total energy: -1008.194636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.194636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.658364 (E_RNA)
where:
Base-Base interactions energy: -672.785
where: short stacking energy: -274.426
Base-Backbone interact. energy: -1.330
local terms energy: -334.543476
where:
bonds (distance) C4'-P energy: -67.965
bonds (distance) P-C4' energy: -70.080
flat angles C4'-P-C4' energy: -71.938
flat angles P-C4'-P energy: -42.367
tors. eta vs tors. theta energy: -82.193
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 147
Temperature: 1.000000
Total energy: -929.822034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.822034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.382011 (E_RNA)
where:
Base-Base interactions energy: -609.416
where: short stacking energy: -270.704
Base-Backbone interact. energy: -0.574
local terms energy: -320.391434
where:
bonds (distance) C4'-P energy: -54.287
bonds (distance) P-C4' energy: -63.166
flat angles C4'-P-C4' energy: -68.880
flat angles P-C4'-P energy: -52.615
tors. eta vs tors. theta energy: -81.443
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 147
Temperature: 1.050000
Total energy: -835.100189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.100189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.737900 (E_RNA)
where:
Base-Base interactions energy: -516.767
where: short stacking energy: -244.094
Base-Backbone interact. energy: 0.001
local terms energy: -318.971539
where:
bonds (distance) C4'-P energy: -68.434
bonds (distance) P-C4' energy: -75.006
flat angles C4'-P-C4' energy: -56.543
flat angles P-C4'-P energy: -45.252
tors. eta vs tors. theta energy: -73.737
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 147
Temperature: 1.100000
Total energy: -716.842336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.842336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.125485 (E_RNA)
where:
Base-Base interactions energy: -438.901
where: short stacking energy: -199.258
Base-Backbone interact. energy: -1.803
local terms energy: -276.422441
where:
bonds (distance) C4'-P energy: -65.840
bonds (distance) P-C4' energy: -67.736
flat angles C4'-P-C4' energy: -63.015
flat angles P-C4'-P energy: -42.911
tors. eta vs tors. theta energy: -36.920
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 147
Temperature: 1.150000
Total energy: -630.569978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.569978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.821575 (E_RNA)
where:
Base-Base interactions energy: -368.325
where: short stacking energy: -193.442
Base-Backbone interact. energy: 0.121
local terms energy: -262.618028
where:
bonds (distance) C4'-P energy: -64.756
bonds (distance) P-C4' energy: -65.040
flat angles C4'-P-C4' energy: -57.858
flat angles P-C4'-P energy: -25.944
tors. eta vs tors. theta energy: -49.021
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 147
Temperature: 1.200000
Total energy: -570.979277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.979277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.109240 (E_RNA)
where:
Base-Base interactions energy: -315.248
where: short stacking energy: -147.089
Base-Backbone interact. energy: -1.688
local terms energy: -254.173030
where:
bonds (distance) C4'-P energy: -63.793
bonds (distance) P-C4' energy: -71.869
flat angles C4'-P-C4' energy: -51.400
flat angles P-C4'-P energy: -36.874
tors. eta vs tors. theta energy: -30.237
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 147
Temperature: 1.250000
Total energy: -493.267818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.267818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.313818 (E_RNA)
where:
Base-Base interactions energy: -247.230
where: short stacking energy: -116.181
Base-Backbone interact. energy: 0.085
local terms energy: -246.168456
where:
bonds (distance) C4'-P energy: -70.178
bonds (distance) P-C4' energy: -77.494
flat angles C4'-P-C4' energy: -49.689
flat angles P-C4'-P energy: -38.259
tors. eta vs tors. theta energy: -10.549
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 147
Temperature: 1.300000
Total energy: -451.265073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.265073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.984887 (E_RNA)
where:
Base-Base interactions energy: -234.514
where: short stacking energy: -115.699
Base-Backbone interact. energy: -0.931
local terms energy: -216.539761
where:
bonds (distance) C4'-P energy: -45.861
bonds (distance) P-C4' energy: -62.333
flat angles C4'-P-C4' energy: -55.911
flat angles P-C4'-P energy: -37.267
tors. eta vs tors. theta energy: -15.168
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -425.705327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.705327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.847776 (E_RNA)
where:
Base-Base interactions energy: -235.655
where: short stacking energy: -106.008
Base-Backbone interact. energy: 3.723
local terms energy: -193.915831
where:
bonds (distance) C4'-P energy: -54.441
bonds (distance) P-C4' energy: -70.502
flat angles C4'-P-C4' energy: -36.436
flat angles P-C4'-P energy: -28.072
tors. eta vs tors. theta energy: -4.464
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -1018.361665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.361665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.613849 (E_RNA)
where:
Base-Base interactions energy: -655.472
where: short stacking energy: -300.287
Base-Backbone interact. energy: -1.189
local terms energy: -361.953298
where:
bonds (distance) C4'-P energy: -68.035
bonds (distance) P-C4' energy: -74.575
flat angles C4'-P-C4' energy: -75.376
flat angles P-C4'-P energy: -47.922
tors. eta vs tors. theta energy: -96.045
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 148
Temperature: 0.950000
Total energy: -991.258831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.258831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.332897 (E_RNA)
where:
Base-Base interactions energy: -641.461
where: short stacking energy: -260.345
Base-Backbone interact. energy: -0.003
local terms energy: -349.868933
where:
bonds (distance) C4'-P energy: -68.840
bonds (distance) P-C4' energy: -69.481
flat angles C4'-P-C4' energy: -75.665
flat angles P-C4'-P energy: -53.762
tors. eta vs tors. theta energy: -82.121
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 148
Temperature: 1.000000
Total energy: -943.588641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.588641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.649278 (E_RNA)
where:
Base-Base interactions energy: -615.385
where: short stacking energy: -265.106
Base-Backbone interact. energy: -1.714
local terms energy: -326.551179
where:
bonds (distance) C4'-P energy: -60.941
bonds (distance) P-C4' energy: -61.174
flat angles C4'-P-C4' energy: -65.999
flat angles P-C4'-P energy: -52.804
tors. eta vs tors. theta energy: -85.633
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 148
Temperature: 1.050000
Total energy: -828.727175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.727175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.041897 (E_RNA)
where:
Base-Base interactions energy: -497.557
where: short stacking energy: -226.547
Base-Backbone interact. energy: -2.378
local terms energy: -329.106085
where:
bonds (distance) C4'-P energy: -68.670
bonds (distance) P-C4' energy: -67.643
flat angles C4'-P-C4' energy: -80.093
flat angles P-C4'-P energy: -44.559
tors. eta vs tors. theta energy: -68.142
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 148
Temperature: 1.100000
Total energy: -727.695925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.695925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.706094 (E_RNA)
where:
Base-Base interactions energy: -444.246
where: short stacking energy: -191.584
Base-Backbone interact. energy: -0.785
local terms energy: -282.674834
where:
bonds (distance) C4'-P energy: -58.211
bonds (distance) P-C4' energy: -63.600
flat angles C4'-P-C4' energy: -53.653
flat angles P-C4'-P energy: -49.091
tors. eta vs tors. theta energy: -58.120
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 148
Temperature: 1.150000
Total energy: -605.035481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.035481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.348775 (E_RNA)
where:
Base-Base interactions energy: -350.006
where: short stacking energy: -168.358
Base-Backbone interact. energy: -1.471
local terms energy: -253.872295
where:
bonds (distance) C4'-P energy: -49.119
bonds (distance) P-C4' energy: -65.394
flat angles C4'-P-C4' energy: -72.107
flat angles P-C4'-P energy: -38.063
tors. eta vs tors. theta energy: -29.189
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 148
Temperature: 1.200000
Total energy: -482.906981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.906981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.182147 (E_RNA)
where:
Base-Base interactions energy: -257.012
where: short stacking energy: -119.394
Base-Backbone interact. energy: -0.932
local terms energy: -225.237611
where:
bonds (distance) C4'-P energy: -59.637
bonds (distance) P-C4' energy: -67.398
flat angles C4'-P-C4' energy: -44.056
flat angles P-C4'-P energy: -45.601
tors. eta vs tors. theta energy: -8.545
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 148
Temperature: 1.250000
Total energy: -511.654459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.654459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.475852 (E_RNA)
where:
Base-Base interactions energy: -292.342
where: short stacking energy: -122.307
Base-Backbone interact. energy: 4.725
local terms energy: -224.858734
where:
bonds (distance) C4'-P energy: -57.160
bonds (distance) P-C4' energy: -63.229
flat angles C4'-P-C4' energy: -55.863
flat angles P-C4'-P energy: -34.709
tors. eta vs tors. theta energy: -13.897
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 148
Temperature: 1.300000
Total energy: -461.725457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.725457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.047290 (E_RNA)
where:
Base-Base interactions energy: -241.572
where: short stacking energy: -129.017
Base-Backbone interact. energy: 0.640
local terms energy: -221.115919
where:
bonds (distance) C4'-P energy: -59.480
bonds (distance) P-C4' energy: -67.679
flat angles C4'-P-C4' energy: -50.304
flat angles P-C4'-P energy: -25.634
tors. eta vs tors. theta energy: -18.018
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -399.316897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.316897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.617749 (E_RNA)
where:
Base-Base interactions energy: -204.044
where: short stacking energy: -86.368
Base-Backbone interact. energy: -0.491
local terms energy: -195.082474
where:
bonds (distance) C4'-P energy: -52.391
bonds (distance) P-C4' energy: -52.608
flat angles C4'-P-C4' energy: -51.434
flat angles P-C4'-P energy: -38.871
tors. eta vs tors. theta energy: 0.222
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -1034.303698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.303698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.473765 (E_RNA)
where:
Base-Base interactions energy: -667.846
where: short stacking energy: -299.908
Base-Backbone interact. energy: -1.077
local terms energy: -365.550717
where:
bonds (distance) C4'-P energy: -65.346
bonds (distance) P-C4' energy: -78.240
flat angles C4'-P-C4' energy: -75.481
flat angles P-C4'-P energy: -52.125
tors. eta vs tors. theta energy: -94.359
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 149
Temperature: 0.950000
Total energy: -1013.892910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.892910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.409513 (E_RNA)
where:
Base-Base interactions energy: -659.675
where: short stacking energy: -288.857
Base-Backbone interact. energy: -2.355
local terms energy: -352.379764
where:
bonds (distance) C4'-P energy: -61.634
bonds (distance) P-C4' energy: -75.058
flat angles C4'-P-C4' energy: -74.660
flat angles P-C4'-P energy: -51.669
tors. eta vs tors. theta energy: -89.359
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 149
Temperature: 1.000000
Total energy: -978.480168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.480168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.754889 (E_RNA)
where:
Base-Base interactions energy: -639.736
where: short stacking energy: -309.476
Base-Backbone interact. energy: 0.816
local terms energy: -339.834552
where:
bonds (distance) C4'-P energy: -66.118
bonds (distance) P-C4' energy: -71.508
flat angles C4'-P-C4' energy: -62.595
flat angles P-C4'-P energy: -46.750
tors. eta vs tors. theta energy: -92.864
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 149
Temperature: 1.050000
Total energy: -860.559693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.559693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.217274 (E_RNA)
where:
Base-Base interactions energy: -555.650
where: short stacking energy: -266.752
Base-Backbone interact. energy: -0.355
local terms energy: -305.211771
where:
bonds (distance) C4'-P energy: -63.960
bonds (distance) P-C4' energy: -70.987
flat angles C4'-P-C4' energy: -72.650
flat angles P-C4'-P energy: -38.534
tors. eta vs tors. theta energy: -59.081
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 149
Temperature: 1.100000
Total energy: -692.638077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.638077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.846038 (E_RNA)
where:
Base-Base interactions energy: -400.202
where: short stacking energy: -204.153
Base-Backbone interact. energy: 1.023
local terms energy: -293.667269
where:
bonds (distance) C4'-P energy: -64.078
bonds (distance) P-C4' energy: -73.199
flat angles C4'-P-C4' energy: -59.145
flat angles P-C4'-P energy: -41.520
tors. eta vs tors. theta energy: -55.725
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 149
Temperature: 1.150000
Total energy: -608.282401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.282401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.698705 (E_RNA)
where:
Base-Base interactions energy: -356.172
where: short stacking energy: -167.548
Base-Backbone interact. energy: -1.021
local terms energy: -251.505979
where:
bonds (distance) C4'-P energy: -55.271
bonds (distance) P-C4' energy: -54.099
flat angles C4'-P-C4' energy: -58.523
flat angles P-C4'-P energy: -45.035
tors. eta vs tors. theta energy: -38.578
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 149
Temperature: 1.200000
Total energy: -506.949353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.949353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.258290 (E_RNA)
where:
Base-Base interactions energy: -281.650
where: short stacking energy: -134.448
Base-Backbone interact. energy: 0.517
local terms energy: -226.125185
where:
bonds (distance) C4'-P energy: -56.430
bonds (distance) P-C4' energy: -62.886
flat angles C4'-P-C4' energy: -73.813
flat angles P-C4'-P energy: -38.762
tors. eta vs tors. theta energy: 5.766
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 149
Temperature: 1.250000
Total energy: -521.075578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.075578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.612422 (E_RNA)
where:
Base-Base interactions energy: -286.060
where: short stacking energy: -137.278
Base-Backbone interact. energy: -0.493
local terms energy: -235.059403
where:
bonds (distance) C4'-P energy: -59.271
bonds (distance) P-C4' energy: -62.290
flat angles C4'-P-C4' energy: -51.537
flat angles P-C4'-P energy: -28.136
tors. eta vs tors. theta energy: -33.826
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 149
Temperature: 1.300000
Total energy: -485.753286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.753286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.863440 (E_RNA)
where:
Base-Base interactions energy: -255.194
where: short stacking energy: -128.457
Base-Backbone interact. energy: 2.258
local terms energy: -232.927843
where:
bonds (distance) C4'-P energy: -66.571
bonds (distance) P-C4' energy: -56.029
flat angles C4'-P-C4' energy: -65.221
flat angles P-C4'-P energy: -34.721
tors. eta vs tors. theta energy: -10.387
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -415.340652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.340652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.153979 (E_RNA)
where:
Base-Base interactions energy: -210.235
where: short stacking energy: -99.445
Base-Backbone interact. energy: 1.938
local terms energy: -207.856821
where:
bonds (distance) C4'-P energy: -50.296
bonds (distance) P-C4' energy: -58.793
flat angles C4'-P-C4' energy: -62.402
flat angles P-C4'-P energy: -27.971
tors. eta vs tors. theta energy: -8.394
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -1037.414119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.414119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.630282 (E_RNA)
where:
Base-Base interactions energy: -682.805
where: short stacking energy: -299.998
Base-Backbone interact. energy: -0.578
local terms energy: -354.247203
where:
bonds (distance) C4'-P energy: -67.594
bonds (distance) P-C4' energy: -62.961
flat angles C4'-P-C4' energy: -80.177
flat angles P-C4'-P energy: -47.812
tors. eta vs tors. theta energy: -95.703
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 150
Temperature: 0.950000
Total energy: -1000.169479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.169479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.343241 (E_RNA)
where:
Base-Base interactions energy: -663.325
where: short stacking energy: -282.864
Base-Backbone interact. energy: -2.450
local terms energy: -334.568660
where:
bonds (distance) C4'-P energy: -75.694
bonds (distance) P-C4' energy: -69.507
flat angles C4'-P-C4' energy: -70.916
flat angles P-C4'-P energy: -41.092
tors. eta vs tors. theta energy: -77.359
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 150
Temperature: 1.000000
Total energy: -965.330442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.330442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.274668 (E_RNA)
where:
Base-Base interactions energy: -630.489
where: short stacking energy: -300.260
Base-Backbone interact. energy: -1.483
local terms energy: -334.302461
where:
bonds (distance) C4'-P energy: -63.778
bonds (distance) P-C4' energy: -69.191
flat angles C4'-P-C4' energy: -63.597
flat angles P-C4'-P energy: -45.370
tors. eta vs tors. theta energy: -92.366
Dist. restrs. and SS energy: 0.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 150
Temperature: 1.050000
Total energy: -863.877672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.877672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.057474 (E_RNA)
where:
Base-Base interactions energy: -558.294
where: short stacking energy: -254.408
Base-Backbone interact. energy: -0.186
local terms energy: -305.576758
where:
bonds (distance) C4'-P energy: -61.110
bonds (distance) P-C4' energy: -60.263
flat angles C4'-P-C4' energy: -71.595
flat angles P-C4'-P energy: -41.675
tors. eta vs tors. theta energy: -70.933
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 150
Temperature: 1.100000
Total energy: -743.367212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.367212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.028184 (E_RNA)
where:
Base-Base interactions energy: -450.955
where: short stacking energy: -227.645
Base-Backbone interact. energy: -0.840
local terms energy: -292.232831
where:
bonds (distance) C4'-P energy: -53.223
bonds (distance) P-C4' energy: -67.755
flat angles C4'-P-C4' energy: -65.797
flat angles P-C4'-P energy: -42.707
tors. eta vs tors. theta energy: -62.751
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 150
Temperature: 1.150000
Total energy: -650.689826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.689826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.887086 (E_RNA)
where:
Base-Base interactions energy: -372.097
where: short stacking energy: -186.826
Base-Backbone interact. energy: 0.719
local terms energy: -279.509183
where:
bonds (distance) C4'-P energy: -58.033
bonds (distance) P-C4' energy: -62.201
flat angles C4'-P-C4' energy: -71.393
flat angles P-C4'-P energy: -46.417
tors. eta vs tors. theta energy: -41.465
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 150
Temperature: 1.200000
Total energy: -542.415697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.415697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.957690 (E_RNA)
where:
Base-Base interactions energy: -284.736
where: short stacking energy: -136.298
Base-Backbone interact. energy: 0.458
local terms energy: -258.680057
where:
bonds (distance) C4'-P energy: -69.957
bonds (distance) P-C4' energy: -64.726
flat angles C4'-P-C4' energy: -65.611
flat angles P-C4'-P energy: -33.197
tors. eta vs tors. theta energy: -25.189
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 150
Temperature: 1.250000
Total energy: -482.494074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.494074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.648705 (E_RNA)
where:
Base-Base interactions energy: -256.197
where: short stacking energy: -141.935
Base-Backbone interact. energy: -0.140
local terms energy: -226.311758
where:
bonds (distance) C4'-P energy: -57.501
bonds (distance) P-C4' energy: -60.785
flat angles C4'-P-C4' energy: -60.706
flat angles P-C4'-P energy: -32.337
tors. eta vs tors. theta energy: -14.983
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 150
Temperature: 1.300000
Total energy: -467.988269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.988269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.641670 (E_RNA)
where:
Base-Base interactions energy: -247.473
where: short stacking energy: -108.432
Base-Backbone interact. energy: -2.037
local terms energy: -219.132125
where:
bonds (distance) C4'-P energy: -55.005
bonds (distance) P-C4' energy: -63.937
flat angles C4'-P-C4' energy: -60.198
flat angles P-C4'-P energy: -45.499
tors. eta vs tors. theta energy: 5.507
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -420.343352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.343352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.644951 (E_RNA)
where:
Base-Base interactions energy: -244.490
where: short stacking energy: -123.659
Base-Backbone interact. energy: -0.084
local terms energy: -176.070069
where:
bonds (distance) C4'-P energy: -39.815
bonds (distance) P-C4' energy: -65.853
flat angles C4'-P-C4' energy: -40.258
flat angles P-C4'-P energy: -10.637
tors. eta vs tors. theta energy: -19.507
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -1061.668312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.668312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.843930 (E_RNA)
where:
Base-Base interactions energy: -697.936
where: short stacking energy: -307.915
Base-Backbone interact. energy: -1.158
local terms energy: -362.750117
where:
bonds (distance) C4'-P energy: -66.086
bonds (distance) P-C4' energy: -74.767
flat angles C4'-P-C4' energy: -78.197
flat angles P-C4'-P energy: -56.671
tors. eta vs tors. theta energy: -87.029
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 151
Temperature: 0.950000
Total energy: -991.304726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.304726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.892723 (E_RNA)
where:
Base-Base interactions energy: -631.452
where: short stacking energy: -288.485
Base-Backbone interact. energy: -0.563
local terms energy: -359.877197
where:
bonds (distance) C4'-P energy: -73.392
bonds (distance) P-C4' energy: -73.172
flat angles C4'-P-C4' energy: -71.724
flat angles P-C4'-P energy: -50.387
tors. eta vs tors. theta energy: -91.203
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 151
Temperature: 1.000000
Total energy: -976.406643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.406643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.620649 (E_RNA)
where:
Base-Base interactions energy: -655.511
where: short stacking energy: -278.673
Base-Backbone interact. energy: 0.743
local terms energy: -321.852324
where:
bonds (distance) C4'-P energy: -67.651
bonds (distance) P-C4' energy: -54.522
flat angles C4'-P-C4' energy: -67.212
flat angles P-C4'-P energy: -49.322
tors. eta vs tors. theta energy: -83.146
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 151
Temperature: 1.050000
Total energy: -852.928852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.928852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.316268 (E_RNA)
where:
Base-Base interactions energy: -541.592
where: short stacking energy: -250.097
Base-Backbone interact. energy: -3.433
local terms energy: -308.290663
where:
bonds (distance) C4'-P energy: -63.986
bonds (distance) P-C4' energy: -54.572
flat angles C4'-P-C4' energy: -68.217
flat angles P-C4'-P energy: -43.689
tors. eta vs tors. theta energy: -77.827
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 151
Temperature: 1.100000
Total energy: -668.322090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.322090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.659826 (E_RNA)
where:
Base-Base interactions energy: -398.443
where: short stacking energy: -189.136
Base-Backbone interact. energy: -1.993
local terms energy: -268.224076
where:
bonds (distance) C4'-P energy: -61.192
bonds (distance) P-C4' energy: -69.696
flat angles C4'-P-C4' energy: -56.919
flat angles P-C4'-P energy: -35.770
tors. eta vs tors. theta energy: -44.647
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 151
Temperature: 1.150000
Total energy: -647.460901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.460901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.889250 (E_RNA)
where:
Base-Base interactions energy: -379.081
where: short stacking energy: -179.753
Base-Backbone interact. energy: 0.267
local terms energy: -269.075407
where:
bonds (distance) C4'-P energy: -57.062
bonds (distance) P-C4' energy: -66.785
flat angles C4'-P-C4' energy: -59.471
flat angles P-C4'-P energy: -37.044
tors. eta vs tors. theta energy: -48.712
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 151
Temperature: 1.200000
Total energy: -538.755043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.755043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.383073 (E_RNA)
where:
Base-Base interactions energy: -295.541
where: short stacking energy: -163.150
Base-Backbone interact. energy: -0.033
local terms energy: -243.808806
where:
bonds (distance) C4'-P energy: -52.581
bonds (distance) P-C4' energy: -61.890
flat angles C4'-P-C4' energy: -64.432
flat angles P-C4'-P energy: -37.624
tors. eta vs tors. theta energy: -27.282
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 151
Temperature: 1.250000
Total energy: -471.144997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.144997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.665851 (E_RNA)
where:
Base-Base interactions energy: -246.013
where: short stacking energy: -130.224
Base-Backbone interact. energy: 3.313
local terms energy: -228.966187
where:
bonds (distance) C4'-P energy: -70.516
bonds (distance) P-C4' energy: -64.302
flat angles C4'-P-C4' energy: -49.009
flat angles P-C4'-P energy: -28.418
tors. eta vs tors. theta energy: -16.721
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 151
Temperature: 1.300000
Total energy: -471.154251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.154251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.264188 (E_RNA)
where:
Base-Base interactions energy: -257.399
where: short stacking energy: -126.907
Base-Backbone interact. energy: 1.912
local terms energy: -216.777078
where:
bonds (distance) C4'-P energy: -56.076
bonds (distance) P-C4' energy: -73.586
flat angles C4'-P-C4' energy: -56.892
flat angles P-C4'-P energy: -17.349
tors. eta vs tors. theta energy: -12.874
Dist. restrs. and SS energy: 1.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -436.279428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.279428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.002750 (E_RNA)
where:
Base-Base interactions energy: -237.210
where: short stacking energy: -119.362
Base-Backbone interact. energy: -1.468
local terms energy: -198.324403
where:
bonds (distance) C4'-P energy: -57.612
bonds (distance) P-C4' energy: -50.003
flat angles C4'-P-C4' energy: -51.220
flat angles P-C4'-P energy: -22.385
tors. eta vs tors. theta energy: -17.104
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -1047.670584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.670584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.930603 (E_RNA)
where:
Base-Base interactions energy: -685.845
where: short stacking energy: -299.940
Base-Backbone interact. energy: -0.985
local terms energy: -361.100599
where:
bonds (distance) C4'-P energy: -74.028
bonds (distance) P-C4' energy: -57.004
flat angles C4'-P-C4' energy: -81.505
flat angles P-C4'-P energy: -55.150
tors. eta vs tors. theta energy: -93.413
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 152
Temperature: 0.950000
Total energy: -1001.377312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.377312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.731268 (E_RNA)
where:
Base-Base interactions energy: -659.126
where: short stacking energy: -304.770
Base-Backbone interact. energy: -1.659
local terms energy: -340.946177
where:
bonds (distance) C4'-P energy: -57.702
bonds (distance) P-C4' energy: -57.380
flat angles C4'-P-C4' energy: -83.048
flat angles P-C4'-P energy: -44.487
tors. eta vs tors. theta energy: -98.330
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 152
Temperature: 1.000000
Total energy: -965.040745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.040745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.072640 (E_RNA)
where:
Base-Base interactions energy: -639.327
where: short stacking energy: -266.779
Base-Backbone interact. energy: -2.640
local terms energy: -323.105729
where:
bonds (distance) C4'-P energy: -54.707
bonds (distance) P-C4' energy: -69.215
flat angles C4'-P-C4' energy: -75.141
flat angles P-C4'-P energy: -46.186
tors. eta vs tors. theta energy: -77.858
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 152
Temperature: 1.050000
Total energy: -884.614006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.614006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.779708 (E_RNA)
where:
Base-Base interactions energy: -546.717
where: short stacking energy: -243.283
Base-Backbone interact. energy: -1.016
local terms energy: -337.046843
where:
bonds (distance) C4'-P energy: -75.827
bonds (distance) P-C4' energy: -57.380
flat angles C4'-P-C4' energy: -80.477
flat angles P-C4'-P energy: -49.852
tors. eta vs tors. theta energy: -73.511
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 152
Temperature: 1.100000
Total energy: -620.428113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.428113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.549758 (E_RNA)
where:
Base-Base interactions energy: -322.658
where: short stacking energy: -165.967
Base-Backbone interact. energy: -1.546
local terms energy: -296.345549
where:
bonds (distance) C4'-P energy: -62.286
bonds (distance) P-C4' energy: -72.526
flat angles C4'-P-C4' energy: -70.318
flat angles P-C4'-P energy: -45.262
tors. eta vs tors. theta energy: -45.954
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 152
Temperature: 1.150000
Total energy: -617.499394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.499394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.336882 (E_RNA)
where:
Base-Base interactions energy: -363.225
where: short stacking energy: -183.192
Base-Backbone interact. energy: 3.700
local terms energy: -258.811969
where:
bonds (distance) C4'-P energy: -60.174
bonds (distance) P-C4' energy: -70.033
flat angles C4'-P-C4' energy: -55.580
flat angles P-C4'-P energy: -37.860
tors. eta vs tors. theta energy: -35.165
Dist. restrs. and SS energy: 0.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 152
Temperature: 1.200000
Total energy: -529.724754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.724754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.974232 (E_RNA)
where:
Base-Base interactions energy: -285.114
where: short stacking energy: -137.234
Base-Backbone interact. energy: -0.142
local terms energy: -244.718276
where:
bonds (distance) C4'-P energy: -55.510
bonds (distance) P-C4' energy: -60.013
flat angles C4'-P-C4' energy: -64.694
flat angles P-C4'-P energy: -33.323
tors. eta vs tors. theta energy: -31.179
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 152
Temperature: 1.250000
Total energy: -475.149945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.149945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.855940 (E_RNA)
where:
Base-Base interactions energy: -262.493
where: short stacking energy: -139.872
Base-Backbone interact. energy: 3.191
local terms energy: -216.553595
where:
bonds (distance) C4'-P energy: -52.987
bonds (distance) P-C4' energy: -61.322
flat angles C4'-P-C4' energy: -58.573
flat angles P-C4'-P energy: -28.850
tors. eta vs tors. theta energy: -14.821
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 152
Temperature: 1.300000
Total energy: -471.209876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.209876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.893961 (E_RNA)
where:
Base-Base interactions energy: -239.487
where: short stacking energy: -123.051
Base-Backbone interact. energy: 0.692
local terms energy: -233.099023
where:
bonds (distance) C4'-P energy: -57.152
bonds (distance) P-C4' energy: -67.449
flat angles C4'-P-C4' energy: -58.537
flat angles P-C4'-P energy: -35.134
tors. eta vs tors. theta energy: -14.826
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -444.472149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.472149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.534874 (E_RNA)
where:
Base-Base interactions energy: -223.228
where: short stacking energy: -103.262
Base-Backbone interact. energy: -3.627
local terms energy: -217.679842
where:
bonds (distance) C4'-P energy: -52.642
bonds (distance) P-C4' energy: -72.173
flat angles C4'-P-C4' energy: -58.911
flat angles P-C4'-P energy: -25.539
tors. eta vs tors. theta energy: -8.415
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -1043.998385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.998385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.148951 (E_RNA)
where:
Base-Base interactions energy: -679.568
where: short stacking energy: -289.035
Base-Backbone interact. energy: 1.285
local terms energy: -365.865850
where:
bonds (distance) C4'-P energy: -64.882
bonds (distance) P-C4' energy: -75.516
flat angles C4'-P-C4' energy: -80.568
flat angles P-C4'-P energy: -51.928
tors. eta vs tors. theta energy: -92.972
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 153
Temperature: 0.950000
Total energy: -993.536942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.536942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.766637 (E_RNA)
where:
Base-Base interactions energy: -659.733
where: short stacking energy: -300.808
Base-Backbone interact. energy: -1.028
local terms energy: -333.005554
where:
bonds (distance) C4'-P energy: -67.038
bonds (distance) P-C4' energy: -68.774
flat angles C4'-P-C4' energy: -60.940
flat angles P-C4'-P energy: -41.063
tors. eta vs tors. theta energy: -95.191
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 153
Temperature: 1.000000
Total energy: -999.420706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.420706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.668179 (E_RNA)
where:
Base-Base interactions energy: -659.988
where: short stacking energy: -271.731
Base-Backbone interact. energy: -0.918
local terms energy: -338.761572
where:
bonds (distance) C4'-P energy: -72.175
bonds (distance) P-C4' energy: -67.539
flat angles C4'-P-C4' energy: -76.701
flat angles P-C4'-P energy: -44.041
tors. eta vs tors. theta energy: -78.305
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 153
Temperature: 1.050000
Total energy: -861.391419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.391419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.706504 (E_RNA)
where:
Base-Base interactions energy: -546.114
where: short stacking energy: -254.553
Base-Backbone interact. energy: -1.390
local terms energy: -314.202191
where:
bonds (distance) C4'-P energy: -62.967
bonds (distance) P-C4' energy: -59.219
flat angles C4'-P-C4' energy: -64.597
flat angles P-C4'-P energy: -48.882
tors. eta vs tors. theta energy: -78.538
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 153
Temperature: 1.100000
Total energy: -594.923371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.923371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.146755 (E_RNA)
where:
Base-Base interactions energy: -352.238
where: short stacking energy: -181.534
Base-Backbone interact. energy: -0.635
local terms energy: -242.274065
where:
bonds (distance) C4'-P energy: -51.920
bonds (distance) P-C4' energy: -64.635
flat angles C4'-P-C4' energy: -65.695
flat angles P-C4'-P energy: -22.816
tors. eta vs tors. theta energy: -37.208
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 153
Temperature: 1.150000
Total energy: -649.459892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.459892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.475415 (E_RNA)
where:
Base-Base interactions energy: -370.594
where: short stacking energy: -187.019
Base-Backbone interact. energy: -0.539
local terms energy: -278.342064
where:
bonds (distance) C4'-P energy: -56.091
bonds (distance) P-C4' energy: -68.535
flat angles C4'-P-C4' energy: -62.778
flat angles P-C4'-P energy: -39.427
tors. eta vs tors. theta energy: -51.512
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 153
Temperature: 1.200000
Total energy: -507.547547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.547547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.813653 (E_RNA)
where:
Base-Base interactions energy: -265.149
where: short stacking energy: -139.657
Base-Backbone interact. energy: -4.258
local terms energy: -238.406561
where:
bonds (distance) C4'-P energy: -55.606
bonds (distance) P-C4' energy: -64.367
flat angles C4'-P-C4' energy: -58.687
flat angles P-C4'-P energy: -44.366
tors. eta vs tors. theta energy: -15.380
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 153
Temperature: 1.250000
Total energy: -488.138196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.138196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.621089 (E_RNA)
where:
Base-Base interactions energy: -254.110
where: short stacking energy: -131.243
Base-Backbone interact. energy: -1.219
local terms energy: -233.292262
where:
bonds (distance) C4'-P energy: -70.050
bonds (distance) P-C4' energy: -65.058
flat angles C4'-P-C4' energy: -49.140
flat angles P-C4'-P energy: -32.828
tors. eta vs tors. theta energy: -16.217
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 153
Temperature: 1.300000
Total energy: -451.914044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.914044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.915721 (E_RNA)
where:
Base-Base interactions energy: -230.672
where: short stacking energy: -118.681
Base-Backbone interact. energy: 0.509
local terms energy: -222.752288
where:
bonds (distance) C4'-P energy: -55.491
bonds (distance) P-C4' energy: -65.151
flat angles C4'-P-C4' energy: -61.134
flat angles P-C4'-P energy: -19.587
tors. eta vs tors. theta energy: -21.388
Dist. restrs. and SS energy: 1.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -439.632479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.632479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.339552 (E_RNA)
where:
Base-Base interactions energy: -242.246
where: short stacking energy: -106.915
Base-Backbone interact. energy: 0.285
local terms energy: -198.378328
where:
bonds (distance) C4'-P energy: -47.833
bonds (distance) P-C4' energy: -65.184
flat angles C4'-P-C4' energy: -43.257
flat angles P-C4'-P energy: -42.965
tors. eta vs tors. theta energy: 0.860
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -1024.928477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.928477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.434682 (E_RNA)
where:
Base-Base interactions energy: -674.435
where: short stacking energy: -303.516
Base-Backbone interact. energy: -1.281
local terms energy: -349.719409
where:
bonds (distance) C4'-P energy: -61.161
bonds (distance) P-C4' energy: -66.693
flat angles C4'-P-C4' energy: -78.860
flat angles P-C4'-P energy: -55.854
tors. eta vs tors. theta energy: -87.152
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 154
Temperature: 0.950000
Total energy: -971.113166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.113166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.277674 (E_RNA)
where:
Base-Base interactions energy: -637.544
where: short stacking energy: -301.815
Base-Backbone interact. energy: -0.547
local terms energy: -333.187252
where:
bonds (distance) C4'-P energy: -63.089
bonds (distance) P-C4' energy: -73.042
flat angles C4'-P-C4' energy: -73.098
flat angles P-C4'-P energy: -29.614
tors. eta vs tors. theta energy: -94.344
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 154
Temperature: 1.000000
Total energy: -962.758669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.758669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.811777 (E_RNA)
where:
Base-Base interactions energy: -650.361
where: short stacking energy: -278.108
Base-Backbone interact. energy: 0.066
local terms energy: -312.517115
where:
bonds (distance) C4'-P energy: -64.661
bonds (distance) P-C4' energy: -63.584
flat angles C4'-P-C4' energy: -68.669
flat angles P-C4'-P energy: -38.209
tors. eta vs tors. theta energy: -77.393
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 154
Temperature: 1.050000
Total energy: -825.781805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.781805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.343422 (E_RNA)
where:
Base-Base interactions energy: -528.007
where: short stacking energy: -238.281
Base-Backbone interact. energy: 0.561
local terms energy: -298.897677
where:
bonds (distance) C4'-P energy: -66.524
bonds (distance) P-C4' energy: -63.083
flat angles C4'-P-C4' energy: -64.354
flat angles P-C4'-P energy: -36.822
tors. eta vs tors. theta energy: -68.114
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 154
Temperature: 1.100000
Total energy: -631.632459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.632459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.843627 (E_RNA)
where:
Base-Base interactions energy: -367.407
where: short stacking energy: -184.639
Base-Backbone interact. energy: -1.249
local terms energy: -263.188518
where:
bonds (distance) C4'-P energy: -62.074
bonds (distance) P-C4' energy: -59.866
flat angles C4'-P-C4' energy: -63.987
flat angles P-C4'-P energy: -38.092
tors. eta vs tors. theta energy: -39.171
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 154
Temperature: 1.150000
Total energy: -538.432935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.432935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.853479 (E_RNA)
where:
Base-Base interactions energy: -288.634
where: short stacking energy: -163.548
Base-Backbone interact. energy: -0.973
local terms energy: -249.245755
where:
bonds (distance) C4'-P energy: -58.778
bonds (distance) P-C4' energy: -67.093
flat angles C4'-P-C4' energy: -66.805
flat angles P-C4'-P energy: -24.417
tors. eta vs tors. theta energy: -32.153
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 154
Temperature: 1.200000
Total energy: -533.713465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.713465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.109186 (E_RNA)
where:
Base-Base interactions energy: -291.575
where: short stacking energy: -141.410
Base-Backbone interact. energy: 0.185
local terms energy: -242.719848
where:
bonds (distance) C4'-P energy: -65.744
bonds (distance) P-C4' energy: -53.533
flat angles C4'-P-C4' energy: -53.886
flat angles P-C4'-P energy: -38.694
tors. eta vs tors. theta energy: -30.863
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 154
Temperature: 1.250000
Total energy: -496.641327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.641327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.293275 (E_RNA)
where:
Base-Base interactions energy: -285.868
where: short stacking energy: -126.995
Base-Backbone interact. energy: -1.643
local terms energy: -209.782135
where:
bonds (distance) C4'-P energy: -59.144
bonds (distance) P-C4' energy: -53.397
flat angles C4'-P-C4' energy: -58.079
flat angles P-C4'-P energy: -23.908
tors. eta vs tors. theta energy: -15.255
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 154
Temperature: 1.300000
Total energy: -456.752065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.752065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.965421 (E_RNA)
where:
Base-Base interactions energy: -235.807
where: short stacking energy: -125.025
Base-Backbone interact. energy: 5.949
local terms energy: -227.107905
where:
bonds (distance) C4'-P energy: -67.302
bonds (distance) P-C4' energy: -63.026
flat angles C4'-P-C4' energy: -53.257
flat angles P-C4'-P energy: -40.231
tors. eta vs tors. theta energy: -3.292
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -423.634852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.634852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.031962 (E_RNA)
where:
Base-Base interactions energy: -229.493
where: short stacking energy: -119.295
Base-Backbone interact. energy: -1.163
local terms energy: -193.375241
where:
bonds (distance) C4'-P energy: -52.854
bonds (distance) P-C4' energy: -55.340
flat angles C4'-P-C4' energy: -43.355
flat angles P-C4'-P energy: -27.813
tors. eta vs tors. theta energy: -14.014
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -1037.295640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.295640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.434009 (E_RNA)
where:
Base-Base interactions energy: -701.237
where: short stacking energy: -304.933
Base-Backbone interact. energy: 0.827
local terms energy: -337.024196
where:
bonds (distance) C4'-P energy: -63.430
bonds (distance) P-C4' energy: -69.572
flat angles C4'-P-C4' energy: -72.647
flat angles P-C4'-P energy: -48.899
tors. eta vs tors. theta energy: -82.476
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 155
Temperature: 0.950000
Total energy: -1001.830922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.830922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.006383 (E_RNA)
where:
Base-Base interactions energy: -670.718
where: short stacking energy: -276.777
Base-Backbone interact. energy: -1.607
local terms energy: -329.680831
where:
bonds (distance) C4'-P energy: -68.478
bonds (distance) P-C4' energy: -71.963
flat angles C4'-P-C4' energy: -71.180
flat angles P-C4'-P energy: -38.450
tors. eta vs tors. theta energy: -79.610
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 155
Temperature: 1.000000
Total energy: -943.426881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.426881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.768710 (E_RNA)
where:
Base-Base interactions energy: -614.200
where: short stacking energy: -301.143
Base-Backbone interact. energy: -1.098
local terms energy: -328.470420
where:
bonds (distance) C4'-P energy: -59.433
bonds (distance) P-C4' energy: -68.150
flat angles C4'-P-C4' energy: -60.995
flat angles P-C4'-P energy: -52.493
tors. eta vs tors. theta energy: -87.399
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 155
Temperature: 1.050000
Total energy: -820.516087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.516087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.604667 (E_RNA)
where:
Base-Base interactions energy: -512.799
where: short stacking energy: -222.807
Base-Backbone interact. energy: -1.978
local terms energy: -305.827398
where:
bonds (distance) C4'-P energy: -66.649
bonds (distance) P-C4' energy: -74.983
flat angles C4'-P-C4' energy: -63.752
flat angles P-C4'-P energy: -42.963
tors. eta vs tors. theta energy: -57.480
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 155
Temperature: 1.100000
Total energy: -669.265633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.265633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.655213 (E_RNA)
where:
Base-Base interactions energy: -387.172
where: short stacking energy: -208.719
Base-Backbone interact. energy: -1.408
local terms energy: -281.075272
where:
bonds (distance) C4'-P energy: -61.581
bonds (distance) P-C4' energy: -53.287
flat angles C4'-P-C4' energy: -69.310
flat angles P-C4'-P energy: -44.606
tors. eta vs tors. theta energy: -52.292
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 155
Temperature: 1.150000
Total energy: -561.315070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.315070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.602185 (E_RNA)
where:
Base-Base interactions energy: -300.648
where: short stacking energy: -164.667
Base-Backbone interact. energy: -1.373
local terms energy: -259.581295
where:
bonds (distance) C4'-P energy: -59.268
bonds (distance) P-C4' energy: -68.000
flat angles C4'-P-C4' energy: -60.205
flat angles P-C4'-P energy: -38.620
tors. eta vs tors. theta energy: -33.488
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 155
Temperature: 1.200000
Total energy: -519.058209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.058209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.240129 (E_RNA)
where:
Base-Base interactions energy: -282.460
where: short stacking energy: -118.797
Base-Backbone interact. energy: -0.648
local terms energy: -236.131819
where:
bonds (distance) C4'-P energy: -60.494
bonds (distance) P-C4' energy: -67.930
flat angles C4'-P-C4' energy: -62.643
flat angles P-C4'-P energy: -36.881
tors. eta vs tors. theta energy: -8.183
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 155
Temperature: 1.250000
Total energy: -487.220545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.220545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.495668 (E_RNA)
where:
Base-Base interactions energy: -269.596
where: short stacking energy: -113.358
Base-Backbone interact. energy: 0.315
local terms energy: -218.214906
where:
bonds (distance) C4'-P energy: -52.685
bonds (distance) P-C4' energy: -59.144
flat angles C4'-P-C4' energy: -62.200
flat angles P-C4'-P energy: -37.599
tors. eta vs tors. theta energy: -6.588
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 155
Temperature: 1.300000
Total energy: -459.337528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.337528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.506428 (E_RNA)
where:
Base-Base interactions energy: -251.120
where: short stacking energy: -117.293
Base-Backbone interact. energy: -0.497
local terms energy: -207.889801
where:
bonds (distance) C4'-P energy: -49.927
bonds (distance) P-C4' energy: -53.484
flat angles C4'-P-C4' energy: -45.159
flat angles P-C4'-P energy: -28.762
tors. eta vs tors. theta energy: -30.558
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -437.849946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.849946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.190435 (E_RNA)
where:
Base-Base interactions energy: -217.459
where: short stacking energy: -113.677
Base-Backbone interact. energy: 1.989
local terms energy: -223.720779
where:
bonds (distance) C4'-P energy: -62.947
bonds (distance) P-C4' energy: -54.167
flat angles C4'-P-C4' energy: -53.057
flat angles P-C4'-P energy: -42.451
tors. eta vs tors. theta energy: -11.098
Dist. restrs. and SS energy: 1.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -1049.081413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.081413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.550138 (E_RNA)
where:
Base-Base interactions energy: -691.451
where: short stacking energy: -322.399
Base-Backbone interact. energy: -1.274
local terms energy: -356.825043
where:
bonds (distance) C4'-P energy: -75.986
bonds (distance) P-C4' energy: -65.151
flat angles C4'-P-C4' energy: -79.550
flat angles P-C4'-P energy: -44.851
tors. eta vs tors. theta energy: -91.287
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 156
Temperature: 0.950000
Total energy: -990.716726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.716726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.902452 (E_RNA)
where:
Base-Base interactions energy: -650.277
where: short stacking energy: -276.998
Base-Backbone interact. energy: -1.710
local terms energy: -338.914944
where:
bonds (distance) C4'-P energy: -70.548
bonds (distance) P-C4' energy: -71.760
flat angles C4'-P-C4' energy: -70.627
flat angles P-C4'-P energy: -44.474
tors. eta vs tors. theta energy: -81.506
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 156
Temperature: 1.000000
Total energy: -946.835704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.835704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.086939 (E_RNA)
where:
Base-Base interactions energy: -602.398
where: short stacking energy: -253.087
Base-Backbone interact. energy: 0.389
local terms energy: -345.077953
where:
bonds (distance) C4'-P energy: -68.360
bonds (distance) P-C4' energy: -68.845
flat angles C4'-P-C4' energy: -71.319
flat angles P-C4'-P energy: -53.035
tors. eta vs tors. theta energy: -83.519
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 156
Temperature: 1.050000
Total energy: -816.100108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.100108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.469914 (E_RNA)
where:
Base-Base interactions energy: -521.723
where: short stacking energy: -254.607
Base-Backbone interact. energy: 1.901
local terms energy: -296.647859
where:
bonds (distance) C4'-P energy: -51.927
bonds (distance) P-C4' energy: -61.605
flat angles C4'-P-C4' energy: -67.355
flat angles P-C4'-P energy: -52.912
tors. eta vs tors. theta energy: -62.849
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 156
Temperature: 1.100000
Total energy: -622.009155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.009155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.038259 (E_RNA)
where:
Base-Base interactions energy: -366.929
where: short stacking energy: -162.143
Base-Backbone interact. energy: -0.127
local terms energy: -254.982567
where:
bonds (distance) C4'-P energy: -71.025
bonds (distance) P-C4' energy: -59.260
flat angles C4'-P-C4' energy: -61.551
flat angles P-C4'-P energy: -37.226
tors. eta vs tors. theta energy: -25.921
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 156
Temperature: 1.150000
Total energy: -577.367634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.367634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.577675 (E_RNA)
where:
Base-Base interactions energy: -327.667
where: short stacking energy: -158.377
Base-Backbone interact. energy: 1.924
local terms energy: -252.835262
where:
bonds (distance) C4'-P energy: -58.588
bonds (distance) P-C4' energy: -54.205
flat angles C4'-P-C4' energy: -64.322
flat angles P-C4'-P energy: -48.119
tors. eta vs tors. theta energy: -27.601
Dist. restrs. and SS energy: 1.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 156
Temperature: 1.200000
Total energy: -509.492060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.492060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.873191 (E_RNA)
where:
Base-Base interactions energy: -268.903
where: short stacking energy: -134.232
Base-Backbone interact. energy: -1.002
local terms energy: -239.968138
where:
bonds (distance) C4'-P energy: -66.830
bonds (distance) P-C4' energy: -61.050
flat angles C4'-P-C4' energy: -40.124
flat angles P-C4'-P energy: -45.259
tors. eta vs tors. theta energy: -26.705
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 156
Temperature: 1.250000
Total energy: -492.059857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.059857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.493666 (E_RNA)
where:
Base-Base interactions energy: -284.918
where: short stacking energy: -140.349
Base-Backbone interact. energy: 1.187
local terms energy: -208.761933
where:
bonds (distance) C4'-P energy: -39.301
bonds (distance) P-C4' energy: -53.471
flat angles C4'-P-C4' energy: -61.306
flat angles P-C4'-P energy: -34.621
tors. eta vs tors. theta energy: -20.062
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 156
Temperature: 1.300000
Total energy: -445.777896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.777896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.804612 (E_RNA)
where:
Base-Base interactions energy: -257.770
where: short stacking energy: -132.147
Base-Backbone interact. energy: 0.448
local terms energy: -189.482522
where:
bonds (distance) C4'-P energy: -41.079
bonds (distance) P-C4' energy: -67.660
flat angles C4'-P-C4' energy: -48.127
flat angles P-C4'-P energy: -23.235
tors. eta vs tors. theta energy: -9.382
Dist. restrs. and SS energy: 1.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -417.490435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.490435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.883654 (E_RNA)
where:
Base-Base interactions energy: -204.518
where: short stacking energy: -113.370
Base-Backbone interact. energy: -0.548
local terms energy: -212.817380
where:
bonds (distance) C4'-P energy: -48.885
bonds (distance) P-C4' energy: -63.751
flat angles C4'-P-C4' energy: -59.719
flat angles P-C4'-P energy: -33.438
tors. eta vs tors. theta energy: -7.025
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -1027.628698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.628698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.966003 (E_RNA)
where:
Base-Base interactions energy: -676.692
where: short stacking energy: -301.587
Base-Backbone interact. energy: -2.059
local terms energy: -349.214604
where:
bonds (distance) C4'-P energy: -63.468
bonds (distance) P-C4' energy: -62.284
flat angles C4'-P-C4' energy: -76.168
flat angles P-C4'-P energy: -56.541
tors. eta vs tors. theta energy: -90.754
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 157
Temperature: 0.950000
Total energy: -986.623646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.623646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.826405 (E_RNA)
where:
Base-Base interactions energy: -636.807
where: short stacking energy: -282.253
Base-Backbone interact. energy: 0.050
local terms energy: -350.068969
where:
bonds (distance) C4'-P energy: -70.069
bonds (distance) P-C4' energy: -71.396
flat angles C4'-P-C4' energy: -77.805
flat angles P-C4'-P energy: -43.047
tors. eta vs tors. theta energy: -87.751
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 157
Temperature: 1.000000
Total energy: -968.445534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.445534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.668720 (E_RNA)
where:
Base-Base interactions energy: -646.800
where: short stacking energy: -261.239
Base-Backbone interact. energy: -1.748
local terms energy: -320.120771
where:
bonds (distance) C4'-P energy: -65.460
bonds (distance) P-C4' energy: -66.428
flat angles C4'-P-C4' energy: -65.715
flat angles P-C4'-P energy: -42.677
tors. eta vs tors. theta energy: -79.841
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 157
Temperature: 1.050000
Total energy: -837.219247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.219247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.404521 (E_RNA)
where:
Base-Base interactions energy: -523.223
where: short stacking energy: -232.893
Base-Backbone interact. energy: -1.842
local terms energy: -312.339030
where:
bonds (distance) C4'-P energy: -64.020
bonds (distance) P-C4' energy: -70.613
flat angles C4'-P-C4' energy: -67.198
flat angles P-C4'-P energy: -39.962
tors. eta vs tors. theta energy: -70.546
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 157
Temperature: 1.100000
Total energy: -642.678548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.678548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.003026 (E_RNA)
where:
Base-Base interactions energy: -355.320
where: short stacking energy: -170.617
Base-Backbone interact. energy: -0.306
local terms energy: -287.377266
where:
bonds (distance) C4'-P energy: -72.380
bonds (distance) P-C4' energy: -65.881
flat angles C4'-P-C4' energy: -70.248
flat angles P-C4'-P energy: -43.684
tors. eta vs tors. theta energy: -35.184
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 157
Temperature: 1.150000
Total energy: -549.265214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.265214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.676554 (E_RNA)
where:
Base-Base interactions energy: -274.659
where: short stacking energy: -152.885
Base-Backbone interact. energy: -0.440
local terms energy: -274.577539
where:
bonds (distance) C4'-P energy: -62.567
bonds (distance) P-C4' energy: -71.223
flat angles C4'-P-C4' energy: -59.575
flat angles P-C4'-P energy: -46.412
tors. eta vs tors. theta energy: -34.801
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 157
Temperature: 1.200000
Total energy: -512.499794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.499794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.026003 (E_RNA)
where:
Base-Base interactions energy: -267.804
where: short stacking energy: -131.175
Base-Backbone interact. energy: -1.520
local terms energy: -243.702510
where:
bonds (distance) C4'-P energy: -65.355
bonds (distance) P-C4' energy: -76.220
flat angles C4'-P-C4' energy: -50.281
flat angles P-C4'-P energy: -28.561
tors. eta vs tors. theta energy: -23.286
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 157
Temperature: 1.250000
Total energy: -488.804199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.804199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.349533 (E_RNA)
where:
Base-Base interactions energy: -248.211
where: short stacking energy: -125.177
Base-Backbone interact. energy: 2.465
local terms energy: -243.602880
where:
bonds (distance) C4'-P energy: -64.300
bonds (distance) P-C4' energy: -66.988
flat angles C4'-P-C4' energy: -64.984
flat angles P-C4'-P energy: -40.803
tors. eta vs tors. theta energy: -6.527
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 157
Temperature: 1.300000
Total energy: -440.881570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.881570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.550328 (E_RNA)
where:
Base-Base interactions energy: -233.589
where: short stacking energy: -113.333
Base-Backbone interact. energy: -1.301
local terms energy: -206.659683
where:
bonds (distance) C4'-P energy: -68.993
bonds (distance) P-C4' energy: -54.097
flat angles C4'-P-C4' energy: -42.626
flat angles P-C4'-P energy: -29.956
tors. eta vs tors. theta energy: -10.988
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -422.753947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.753947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.056996 (E_RNA)
where:
Base-Base interactions energy: -223.026
where: short stacking energy: -99.466
Base-Backbone interact. energy: -0.684
local terms energy: -199.347192
where:
bonds (distance) C4'-P energy: -55.476
bonds (distance) P-C4' energy: -62.045
flat angles C4'-P-C4' energy: -45.937
flat angles P-C4'-P energy: -33.016
tors. eta vs tors. theta energy: -2.874
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -1020.147278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.147278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.390925 (E_RNA)
where:
Base-Base interactions energy: -669.977
where: short stacking energy: -269.923
Base-Backbone interact. energy: -1.760
local terms energy: -348.653998
where:
bonds (distance) C4'-P energy: -64.533
bonds (distance) P-C4' energy: -63.729
flat angles C4'-P-C4' energy: -77.867
flat angles P-C4'-P energy: -54.708
tors. eta vs tors. theta energy: -87.817
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 158
Temperature: 0.950000
Total energy: -971.282531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.282531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.426556 (E_RNA)
where:
Base-Base interactions energy: -603.743
where: short stacking energy: -286.124
Base-Backbone interact. energy: -0.800
local terms energy: -366.884050
where:
bonds (distance) C4'-P energy: -64.574
bonds (distance) P-C4' energy: -77.860
flat angles C4'-P-C4' energy: -82.678
flat angles P-C4'-P energy: -52.778
tors. eta vs tors. theta energy: -88.994
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 158
Temperature: 1.000000
Total energy: -982.270033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.270033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.428615 (E_RNA)
where:
Base-Base interactions energy: -659.637
where: short stacking energy: -290.653
Base-Backbone interact. energy: -0.028
local terms energy: -322.764531
where:
bonds (distance) C4'-P energy: -49.208
bonds (distance) P-C4' energy: -70.165
flat angles C4'-P-C4' energy: -68.486
flat angles P-C4'-P energy: -50.578
tors. eta vs tors. theta energy: -84.327
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 158
Temperature: 1.050000
Total energy: -852.829563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.829563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.139996 (E_RNA)
where:
Base-Base interactions energy: -543.103
where: short stacking energy: -262.231
Base-Backbone interact. energy: -1.409
local terms energy: -308.627828
where:
bonds (distance) C4'-P energy: -61.950
bonds (distance) P-C4' energy: -66.248
flat angles C4'-P-C4' energy: -58.779
flat angles P-C4'-P energy: -46.630
tors. eta vs tors. theta energy: -75.021
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 158
Temperature: 1.100000
Total energy: -660.791896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.791896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.158204 (E_RNA)
where:
Base-Base interactions energy: -353.062
where: short stacking energy: -182.865
Base-Backbone interact. energy: 2.855
local terms energy: -310.951096
where:
bonds (distance) C4'-P energy: -62.834
bonds (distance) P-C4' energy: -73.348
flat angles C4'-P-C4' energy: -68.310
flat angles P-C4'-P energy: -54.450
tors. eta vs tors. theta energy: -52.009
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 158
Temperature: 1.150000
Total energy: -520.367254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.367254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.612806 (E_RNA)
where:
Base-Base interactions energy: -285.746
where: short stacking energy: -172.044
Base-Backbone interact. energy: 5.823
local terms energy: -240.689956
where:
bonds (distance) C4'-P energy: -66.151
bonds (distance) P-C4' energy: -64.551
flat angles C4'-P-C4' energy: -55.109
flat angles P-C4'-P energy: -32.564
tors. eta vs tors. theta energy: -22.315
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 158
Temperature: 1.200000
Total energy: -519.896988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.896988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.315517 (E_RNA)
where:
Base-Base interactions energy: -274.720
where: short stacking energy: -131.824
Base-Backbone interact. energy: -0.901
local terms energy: -244.694760
where:
bonds (distance) C4'-P energy: -60.588
bonds (distance) P-C4' energy: -58.564
flat angles C4'-P-C4' energy: -66.488
flat angles P-C4'-P energy: -40.472
tors. eta vs tors. theta energy: -18.583
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 158
Temperature: 1.250000
Total energy: -478.521564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.521564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.243628 (E_RNA)
where:
Base-Base interactions energy: -244.896
where: short stacking energy: -116.072
Base-Backbone interact. energy: -2.176
local terms energy: -232.171551
where:
bonds (distance) C4'-P energy: -61.815
bonds (distance) P-C4' energy: -67.299
flat angles C4'-P-C4' energy: -50.880
flat angles P-C4'-P energy: -39.282
tors. eta vs tors. theta energy: -12.895
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 158
Temperature: 1.300000
Total energy: -441.859719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.859719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.091866 (E_RNA)
where:
Base-Base interactions energy: -224.812
where: short stacking energy: -106.769
Base-Backbone interact. energy: -0.311
local terms energy: -216.968740
where:
bonds (distance) C4'-P energy: -44.527
bonds (distance) P-C4' energy: -70.844
flat angles C4'-P-C4' energy: -52.911
flat angles P-C4'-P energy: -44.586
tors. eta vs tors. theta energy: -4.100
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -418.810465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.810465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.969827 (E_RNA)
where:
Base-Base interactions energy: -212.277
where: short stacking energy: -89.377
Base-Backbone interact. energy: -0.290
local terms energy: -206.402887
where:
bonds (distance) C4'-P energy: -53.510
bonds (distance) P-C4' energy: -50.303
flat angles C4'-P-C4' energy: -60.662
flat angles P-C4'-P energy: -45.268
tors. eta vs tors. theta energy: 3.339
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -1010.811335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.811335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.125875 (E_RNA)
where:
Base-Base interactions energy: -661.066
where: short stacking energy: -260.956
Base-Backbone interact. energy: -1.310
local terms energy: -348.750003
where:
bonds (distance) C4'-P energy: -59.015
bonds (distance) P-C4' energy: -72.000
flat angles C4'-P-C4' energy: -75.075
flat angles P-C4'-P energy: -56.783
tors. eta vs tors. theta energy: -85.878
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 159
Temperature: 0.950000
Total energy: -991.685367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.685367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.993889 (E_RNA)
where:
Base-Base interactions energy: -651.009
where: short stacking energy: -307.489
Base-Backbone interact. energy: -1.458
local terms energy: -339.526551
where:
bonds (distance) C4'-P energy: -60.901
bonds (distance) P-C4' energy: -60.204
flat angles C4'-P-C4' energy: -71.126
flat angles P-C4'-P energy: -49.381
tors. eta vs tors. theta energy: -97.914
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 159
Temperature: 1.000000
Total energy: -1030.111257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.111257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.519143 (E_RNA)
where:
Base-Base interactions energy: -702.243
where: short stacking energy: -287.035
Base-Backbone interact. energy: 0.023
local terms energy: -328.298630
where:
bonds (distance) C4'-P energy: -59.181
bonds (distance) P-C4' energy: -76.263
flat angles C4'-P-C4' energy: -69.687
flat angles P-C4'-P energy: -40.057
tors. eta vs tors. theta energy: -83.111
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 159
Temperature: 1.050000
Total energy: -857.131431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.131431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.290225 (E_RNA)
where:
Base-Base interactions energy: -531.316
where: short stacking energy: -243.894
Base-Backbone interact. energy: -1.345
local terms energy: -324.629600
where:
bonds (distance) C4'-P energy: -70.092
bonds (distance) P-C4' energy: -65.007
flat angles C4'-P-C4' energy: -67.524
flat angles P-C4'-P energy: -47.594
tors. eta vs tors. theta energy: -74.412
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 159
Temperature: 1.100000
Total energy: -683.339048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.339048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.509235 (E_RNA)
where:
Base-Base interactions energy: -398.426
where: short stacking energy: -197.566
Base-Backbone interact. energy: -0.683
local terms energy: -284.400612
where:
bonds (distance) C4'-P energy: -63.371
bonds (distance) P-C4' energy: -71.803
flat angles C4'-P-C4' energy: -61.955
flat angles P-C4'-P energy: -38.729
tors. eta vs tors. theta energy: -48.544
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 159
Temperature: 1.150000
Total energy: -546.923453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.923453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.211649 (E_RNA)
where:
Base-Base interactions energy: -301.237
where: short stacking energy: -140.948
Base-Backbone interact. energy: -1.117
local terms energy: -244.857287
where:
bonds (distance) C4'-P energy: -62.515
bonds (distance) P-C4' energy: -64.513
flat angles C4'-P-C4' energy: -67.967
flat angles P-C4'-P energy: -37.172
tors. eta vs tors. theta energy: -12.690
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 159
Temperature: 1.200000
Total energy: -502.052166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.052166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.539460 (E_RNA)
where:
Base-Base interactions energy: -265.244
where: short stacking energy: -128.397
Base-Backbone interact. energy: -0.157
local terms energy: -237.138031
where:
bonds (distance) C4'-P energy: -53.036
bonds (distance) P-C4' energy: -70.760
flat angles C4'-P-C4' energy: -61.772
flat angles P-C4'-P energy: -42.675
tors. eta vs tors. theta energy: -8.895
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 159
Temperature: 1.250000
Total energy: -484.508582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.508582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.901236 (E_RNA)
where:
Base-Base interactions energy: -263.907
where: short stacking energy: -133.611
Base-Backbone interact. energy: -1.147
local terms energy: -219.847308
where:
bonds (distance) C4'-P energy: -40.438
bonds (distance) P-C4' energy: -70.762
flat angles C4'-P-C4' energy: -60.852
flat angles P-C4'-P energy: -36.417
tors. eta vs tors. theta energy: -11.378
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 159
Temperature: 1.300000
Total energy: -446.072423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.072423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.419567 (E_RNA)
where:
Base-Base interactions energy: -242.156
where: short stacking energy: -117.125
Base-Backbone interact. energy: 0.044
local terms energy: -204.307716
where:
bonds (distance) C4'-P energy: -42.248
bonds (distance) P-C4' energy: -64.075
flat angles C4'-P-C4' energy: -53.970
flat angles P-C4'-P energy: -29.878
tors. eta vs tors. theta energy: -14.137
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -431.873638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.873638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.027919 (E_RNA)
where:
Base-Base interactions energy: -234.523
where: short stacking energy: -127.509
Base-Backbone interact. energy: 1.709
local terms energy: -203.214090
where:
bonds (distance) C4'-P energy: -48.359
bonds (distance) P-C4' energy: -53.442
flat angles C4'-P-C4' energy: -51.167
flat angles P-C4'-P energy: -24.402
tors. eta vs tors. theta energy: -25.844
Dist. restrs. and SS energy: 4.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -1002.763789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.763789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.051312 (E_RNA)
where:
Base-Base interactions energy: -632.195
where: short stacking energy: -296.386
Base-Backbone interact. energy: -2.010
local terms energy: -368.845386
where:
bonds (distance) C4'-P energy: -71.224
bonds (distance) P-C4' energy: -66.709
flat angles C4'-P-C4' energy: -76.775
flat angles P-C4'-P energy: -58.420
tors. eta vs tors. theta energy: -95.717
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 160
Temperature: 0.950000
Total energy: -975.645189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.645189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.182379 (E_RNA)
where:
Base-Base interactions energy: -637.933
where: short stacking energy: -283.568
Base-Backbone interact. energy: -1.310
local terms energy: -336.938736
where:
bonds (distance) C4'-P energy: -68.163
bonds (distance) P-C4' energy: -65.354
flat angles C4'-P-C4' energy: -75.297
flat angles P-C4'-P energy: -48.165
tors. eta vs tors. theta energy: -79.960
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 160
Temperature: 1.000000
Total energy: -954.628691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.628691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.733371 (E_RNA)
where:
Base-Base interactions energy: -633.641
where: short stacking energy: -267.581
Base-Backbone interact. energy: 1.770
local terms energy: -322.862268
where:
bonds (distance) C4'-P energy: -64.603
bonds (distance) P-C4' energy: -71.728
flat angles C4'-P-C4' energy: -63.280
flat angles P-C4'-P energy: -48.243
tors. eta vs tors. theta energy: -75.009
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 160
Temperature: 1.050000
Total energy: -869.778619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.778619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.481198 (E_RNA)
where:
Base-Base interactions energy: -567.343
where: short stacking energy: -268.446
Base-Backbone interact. energy: -0.839
local terms energy: -302.299801
where:
bonds (distance) C4'-P energy: -64.622
bonds (distance) P-C4' energy: -68.929
flat angles C4'-P-C4' energy: -65.545
flat angles P-C4'-P energy: -29.730
tors. eta vs tors. theta energy: -73.474
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 160
Temperature: 1.100000
Total energy: -670.236422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.236422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.716182 (E_RNA)
where:
Base-Base interactions energy: -403.741
where: short stacking energy: -201.579
Base-Backbone interact. energy: -1.149
local terms energy: -265.826193
where:
bonds (distance) C4'-P energy: -66.749
bonds (distance) P-C4' energy: -49.146
flat angles C4'-P-C4' energy: -58.202
flat angles P-C4'-P energy: -47.020
tors. eta vs tors. theta energy: -44.709
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 160
Temperature: 1.150000
Total energy: -574.412710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.412710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.060504 (E_RNA)
where:
Base-Base interactions energy: -324.083
where: short stacking energy: -161.495
Base-Backbone interact. energy: -1.435
local terms energy: -249.542448
where:
bonds (distance) C4'-P energy: -54.578
bonds (distance) P-C4' energy: -71.902
flat angles C4'-P-C4' energy: -65.190
flat angles P-C4'-P energy: -30.443
tors. eta vs tors. theta energy: -27.430
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 160
Temperature: 1.200000
Total energy: -523.388236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.388236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.725437 (E_RNA)
where:
Base-Base interactions energy: -308.774
where: short stacking energy: -142.150
Base-Backbone interact. energy: 0.008
local terms energy: -214.959808
where:
bonds (distance) C4'-P energy: -61.762
bonds (distance) P-C4' energy: -58.342
flat angles C4'-P-C4' energy: -46.496
flat angles P-C4'-P energy: -29.833
tors. eta vs tors. theta energy: -18.527
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 160
Temperature: 1.250000
Total energy: -485.636270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.636270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.852876 (E_RNA)
where:
Base-Base interactions energy: -277.070
where: short stacking energy: -136.022
Base-Backbone interact. energy: 0.753
local terms energy: -209.536205
where:
bonds (distance) C4'-P energy: -45.936
bonds (distance) P-C4' energy: -68.921
flat angles C4'-P-C4' energy: -47.957
flat angles P-C4'-P energy: -37.866
tors. eta vs tors. theta energy: -8.856
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 160
Temperature: 1.300000
Total energy: -429.674061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.674061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.941543 (E_RNA)
where:
Base-Base interactions energy: -231.921
where: short stacking energy: -112.698
Base-Backbone interact. energy: -0.523
local terms energy: -197.497408
where:
bonds (distance) C4'-P energy: -56.000
bonds (distance) P-C4' energy: -67.303
flat angles C4'-P-C4' energy: -54.992
flat angles P-C4'-P energy: -21.213
tors. eta vs tors. theta energy: 2.011
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -423.595053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.595053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.265144 (E_RNA)
where:
Base-Base interactions energy: -206.293
where: short stacking energy: -97.591
Base-Backbone interact. energy: 1.630
local terms energy: -219.601653
where:
bonds (distance) C4'-P energy: -62.603
bonds (distance) P-C4' energy: -56.732
flat angles C4'-P-C4' energy: -54.663
flat angles P-C4'-P energy: -37.759
tors. eta vs tors. theta energy: -7.844
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -1005.733292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.733292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.818254 (E_RNA)
where:
Base-Base interactions energy: -646.804
where: short stacking energy: -296.577
Base-Backbone interact. energy: -0.529
local terms energy: -358.485181
where:
bonds (distance) C4'-P energy: -69.638
bonds (distance) P-C4' energy: -71.203
flat angles C4'-P-C4' energy: -70.311
flat angles P-C4'-P energy: -53.985
tors. eta vs tors. theta energy: -93.348
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 161
Temperature: 0.950000
Total energy: -999.898248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.898248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.669731 (E_RNA)
where:
Base-Base interactions energy: -677.029
where: short stacking energy: -274.111
Base-Backbone interact. energy: -2.672
local terms energy: -320.968372
where:
bonds (distance) C4'-P energy: -65.362
bonds (distance) P-C4' energy: -64.389
flat angles C4'-P-C4' energy: -69.663
flat angles P-C4'-P energy: -41.737
tors. eta vs tors. theta energy: -79.818
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 161
Temperature: 1.000000
Total energy: -949.836996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.836996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.944429 (E_RNA)
where:
Base-Base interactions energy: -614.476
where: short stacking energy: -266.045
Base-Backbone interact. energy: -1.658
local terms energy: -333.810328
where:
bonds (distance) C4'-P energy: -68.013
bonds (distance) P-C4' energy: -55.107
flat angles C4'-P-C4' energy: -76.298
flat angles P-C4'-P energy: -60.077
tors. eta vs tors. theta energy: -74.315
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 161
Temperature: 1.050000
Total energy: -835.226244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.226244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.349240 (E_RNA)
where:
Base-Base interactions energy: -546.568
where: short stacking energy: -239.124
Base-Backbone interact. energy: -0.502
local terms energy: -288.278855
where:
bonds (distance) C4'-P energy: -64.925
bonds (distance) P-C4' energy: -56.447
flat angles C4'-P-C4' energy: -64.834
flat angles P-C4'-P energy: -35.311
tors. eta vs tors. theta energy: -66.763
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 161
Temperature: 1.100000
Total energy: -664.833338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.833338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.930206 (E_RNA)
where:
Base-Base interactions energy: -398.587
where: short stacking energy: -201.637
Base-Backbone interact. energy: 0.237
local terms energy: -266.579638
where:
bonds (distance) C4'-P energy: -60.231
bonds (distance) P-C4' energy: -69.318
flat angles C4'-P-C4' energy: -58.211
flat angles P-C4'-P energy: -42.765
tors. eta vs tors. theta energy: -36.054
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 161
Temperature: 1.150000
Total energy: -575.370084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.370084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.843422 (E_RNA)
where:
Base-Base interactions energy: -312.858
where: short stacking energy: -173.954
Base-Backbone interact. energy: -1.232
local terms energy: -261.752911
where:
bonds (distance) C4'-P energy: -55.781
bonds (distance) P-C4' energy: -61.356
flat angles C4'-P-C4' energy: -70.650
flat angles P-C4'-P energy: -47.163
tors. eta vs tors. theta energy: -26.803
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 161
Temperature: 1.200000
Total energy: -580.829707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.829707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.949391 (E_RNA)
where:
Base-Base interactions energy: -338.317
where: short stacking energy: -180.636
Base-Backbone interact. energy: 1.562
local terms energy: -244.194083
where:
bonds (distance) C4'-P energy: -59.970
bonds (distance) P-C4' energy: -62.916
flat angles C4'-P-C4' energy: -53.733
flat angles P-C4'-P energy: -41.052
tors. eta vs tors. theta energy: -26.523
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 161
Temperature: 1.250000
Total energy: -484.808406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.808406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.007391 (E_RNA)
where:
Base-Base interactions energy: -276.815
where: short stacking energy: -131.185
Base-Backbone interact. energy: 1.492
local terms energy: -209.684196
where:
bonds (distance) C4'-P energy: -50.369
bonds (distance) P-C4' energy: -72.234
flat angles C4'-P-C4' energy: -44.211
flat angles P-C4'-P energy: -31.233
tors. eta vs tors. theta energy: -11.636
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 161
Temperature: 1.300000
Total energy: -440.080185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.080185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.128570 (E_RNA)
where:
Base-Base interactions energy: -214.399
where: short stacking energy: -104.739
Base-Backbone interact. energy: 4.364
local terms energy: -230.093217
where:
bonds (distance) C4'-P energy: -60.499
bonds (distance) P-C4' energy: -71.107
flat angles C4'-P-C4' energy: -60.228
flat angles P-C4'-P energy: -30.878
tors. eta vs tors. theta energy: -7.381
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -431.957195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.957195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.503125 (E_RNA)
where:
Base-Base interactions energy: -241.618
where: short stacking energy: -126.222
Base-Backbone interact. energy: -2.036
local terms energy: -188.849128
where:
bonds (distance) C4'-P energy: -62.200
bonds (distance) P-C4' energy: -42.909
flat angles C4'-P-C4' energy: -48.485
flat angles P-C4'-P energy: -29.990
tors. eta vs tors. theta energy: -5.265
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -1039.031272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.031272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.147490 (E_RNA)
where:
Base-Base interactions energy: -694.984
where: short stacking energy: -276.187
Base-Backbone interact. energy: -2.115
local terms energy: -342.048539
where:
bonds (distance) C4'-P energy: -63.272
bonds (distance) P-C4' energy: -71.968
flat angles C4'-P-C4' energy: -80.367
flat angles P-C4'-P energy: -50.310
tors. eta vs tors. theta energy: -76.131
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 162
Temperature: 0.950000
Total energy: -984.928377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.928377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.153966 (E_RNA)
where:
Base-Base interactions energy: -625.979
where: short stacking energy: -302.119
Base-Backbone interact. energy: -1.095
local terms energy: -358.080427
where:
bonds (distance) C4'-P energy: -63.760
bonds (distance) P-C4' energy: -78.712
flat angles C4'-P-C4' energy: -69.853
flat angles P-C4'-P energy: -48.822
tors. eta vs tors. theta energy: -96.933
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 162
Temperature: 1.000000
Total energy: -959.834732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.834732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.100848 (E_RNA)
where:
Base-Base interactions energy: -649.570
where: short stacking energy: -280.573
Base-Backbone interact. energy: 0.020
local terms energy: -310.550899
where:
bonds (distance) C4'-P energy: -61.268
bonds (distance) P-C4' energy: -59.283
flat angles C4'-P-C4' energy: -66.642
flat angles P-C4'-P energy: -41.641
tors. eta vs tors. theta energy: -81.717
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 162
Temperature: 1.050000
Total energy: -847.874070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.874070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.898016 (E_RNA)
where:
Base-Base interactions energy: -543.098
where: short stacking energy: -247.876
Base-Backbone interact. energy: -0.734
local terms energy: -304.066570
where:
bonds (distance) C4'-P energy: -64.786
bonds (distance) P-C4' energy: -61.587
flat angles C4'-P-C4' energy: -64.617
flat angles P-C4'-P energy: -46.271
tors. eta vs tors. theta energy: -66.805
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 162
Temperature: 1.100000
Total energy: -679.420366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.420366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.313829 (E_RNA)
where:
Base-Base interactions energy: -411.276
where: short stacking energy: -214.319
Base-Backbone interact. energy: -1.727
local terms energy: -267.311335
where:
bonds (distance) C4'-P energy: -49.351
bonds (distance) P-C4' energy: -73.481
flat angles C4'-P-C4' energy: -60.958
flat angles P-C4'-P energy: -31.107
tors. eta vs tors. theta energy: -52.415
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 162
Temperature: 1.150000
Total energy: -555.504161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.504161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.742793 (E_RNA)
where:
Base-Base interactions energy: -314.743
where: short stacking energy: -153.345
Base-Backbone interact. energy: -0.093
local terms energy: -240.907233
where:
bonds (distance) C4'-P energy: -60.133
bonds (distance) P-C4' energy: -62.320
flat angles C4'-P-C4' energy: -57.075
flat angles P-C4'-P energy: -36.315
tors. eta vs tors. theta energy: -25.063
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 162
Temperature: 1.200000
Total energy: -533.275818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.275818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.172973 (E_RNA)
where:
Base-Base interactions energy: -272.488
where: short stacking energy: -137.641
Base-Backbone interact. energy: -0.628
local terms energy: -261.057399
where:
bonds (distance) C4'-P energy: -57.971
bonds (distance) P-C4' energy: -62.180
flat angles C4'-P-C4' energy: -68.678
flat angles P-C4'-P energy: -48.540
tors. eta vs tors. theta energy: -23.689
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 162
Temperature: 1.250000
Total energy: -520.170973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.170973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.907570 (E_RNA)
where:
Base-Base interactions energy: -285.653
where: short stacking energy: -142.238
Base-Backbone interact. energy: -1.217
local terms energy: -234.037777
where:
bonds (distance) C4'-P energy: -58.338
bonds (distance) P-C4' energy: -65.766
flat angles C4'-P-C4' energy: -50.957
flat angles P-C4'-P energy: -48.932
tors. eta vs tors. theta energy: -10.045
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 162
Temperature: 1.300000
Total energy: -443.601314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.601314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.078566 (E_RNA)
where:
Base-Base interactions energy: -217.889
where: short stacking energy: -99.634
Base-Backbone interact. energy: 5.934
local terms energy: -232.123663
where:
bonds (distance) C4'-P energy: -63.979
bonds (distance) P-C4' energy: -66.917
flat angles C4'-P-C4' energy: -61.298
flat angles P-C4'-P energy: -33.308
tors. eta vs tors. theta energy: -6.622
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -413.217786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.217786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.759547 (E_RNA)
where:
Base-Base interactions energy: -218.168
where: short stacking energy: -93.978
Base-Backbone interact. energy: -3.321
local terms energy: -192.270303
where:
bonds (distance) C4'-P energy: -60.022
bonds (distance) P-C4' energy: -58.657
flat angles C4'-P-C4' energy: -51.868
flat angles P-C4'-P energy: -27.828
tors. eta vs tors. theta energy: 6.105
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -1036.915617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.915617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.350668 (E_RNA)
where:
Base-Base interactions energy: -707.740
where: short stacking energy: -271.954
Base-Backbone interact. energy: -1.547
local terms energy: -328.063890
where:
bonds (distance) C4'-P energy: -69.428
bonds (distance) P-C4' energy: -67.910
flat angles C4'-P-C4' energy: -75.569
flat angles P-C4'-P energy: -41.896
tors. eta vs tors. theta energy: -73.260
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 163
Temperature: 0.950000
Total energy: -988.954734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.954734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.313027 (E_RNA)
where:
Base-Base interactions energy: -638.199
where: short stacking energy: -303.088
Base-Backbone interact. energy: -1.179
local terms energy: -349.934374
where:
bonds (distance) C4'-P energy: -66.240
bonds (distance) P-C4' energy: -73.353
flat angles C4'-P-C4' energy: -70.470
flat angles P-C4'-P energy: -48.762
tors. eta vs tors. theta energy: -91.109
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 163
Temperature: 1.000000
Total energy: -946.723441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.723441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.828254 (E_RNA)
where:
Base-Base interactions energy: -625.873
where: short stacking energy: -299.960
Base-Backbone interact. energy: -1.109
local terms energy: -319.845753
where:
bonds (distance) C4'-P energy: -57.284
bonds (distance) P-C4' energy: -62.996
flat angles C4'-P-C4' energy: -63.290
flat angles P-C4'-P energy: -41.191
tors. eta vs tors. theta energy: -95.084
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 163
Temperature: 1.050000
Total energy: -862.602989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.602989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.062820 (E_RNA)
where:
Base-Base interactions energy: -550.555
where: short stacking energy: -254.587
Base-Backbone interact. energy: -1.555
local terms energy: -310.952806
where:
bonds (distance) C4'-P energy: -61.963
bonds (distance) P-C4' energy: -69.760
flat angles C4'-P-C4' energy: -64.436
flat angles P-C4'-P energy: -41.169
tors. eta vs tors. theta energy: -73.625
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 163
Temperature: 1.100000
Total energy: -663.970463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.970463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.234879 (E_RNA)
where:
Base-Base interactions energy: -384.520
where: short stacking energy: -195.270
Base-Backbone interact. energy: -1.150
local terms energy: -278.565390
where:
bonds (distance) C4'-P energy: -72.857
bonds (distance) P-C4' energy: -66.334
flat angles C4'-P-C4' energy: -66.684
flat angles P-C4'-P energy: -32.330
tors. eta vs tors. theta energy: -40.361
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 163
Temperature: 1.150000
Total energy: -591.422499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.422499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.534160 (E_RNA)
where:
Base-Base interactions energy: -339.456
where: short stacking energy: -174.478
Base-Backbone interact. energy: -0.777
local terms energy: -251.300787
where:
bonds (distance) C4'-P energy: -51.231
bonds (distance) P-C4' energy: -56.732
flat angles C4'-P-C4' energy: -65.544
flat angles P-C4'-P energy: -42.053
tors. eta vs tors. theta energy: -35.741
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 163
Temperature: 1.200000
Total energy: -535.787597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.787597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.148625 (E_RNA)
where:
Base-Base interactions energy: -291.810
where: short stacking energy: -136.053
Base-Backbone interact. energy: 0.340
local terms energy: -244.678979
where:
bonds (distance) C4'-P energy: -62.187
bonds (distance) P-C4' energy: -61.897
flat angles C4'-P-C4' energy: -54.132
flat angles P-C4'-P energy: -43.643
tors. eta vs tors. theta energy: -22.819
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 163
Temperature: 1.250000
Total energy: -492.546580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.546580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.351632 (E_RNA)
where:
Base-Base interactions energy: -244.799
where: short stacking energy: -127.324
Base-Backbone interact. energy: -0.996
local terms energy: -247.556946
where:
bonds (distance) C4'-P energy: -59.863
bonds (distance) P-C4' energy: -64.847
flat angles C4'-P-C4' energy: -57.352
flat angles P-C4'-P energy: -34.856
tors. eta vs tors. theta energy: -30.638
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 163
Temperature: 1.300000
Total energy: -456.503818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.503818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.158871 (E_RNA)
where:
Base-Base interactions energy: -237.902
where: short stacking energy: -114.996
Base-Backbone interact. energy: -1.599
local terms energy: -217.657622
where:
bonds (distance) C4'-P energy: -54.631
bonds (distance) P-C4' energy: -58.421
flat angles C4'-P-C4' energy: -49.011
flat angles P-C4'-P energy: -38.866
tors. eta vs tors. theta energy: -16.727
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -406.670861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.670861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.414598 (E_RNA)
where:
Base-Base interactions energy: -214.244
where: short stacking energy: -107.037
Base-Backbone interact. energy: -0.988
local terms energy: -194.181955
where:
bonds (distance) C4'-P energy: -62.345
bonds (distance) P-C4' energy: -60.342
flat angles C4'-P-C4' energy: -38.031
flat angles P-C4'-P energy: -36.771
tors. eta vs tors. theta energy: 3.306
Dist. restrs. and SS energy: 2.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -1011.933740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.933740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.226914 (E_RNA)
where:
Base-Base interactions energy: -651.290
where: short stacking energy: -317.548
Base-Backbone interact. energy: 0.012
local terms energy: -360.949169
where:
bonds (distance) C4'-P energy: -65.389
bonds (distance) P-C4' energy: -65.315
flat angles C4'-P-C4' energy: -80.978
flat angles P-C4'-P energy: -48.565
tors. eta vs tors. theta energy: -100.702
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 164
Temperature: 0.950000
Total energy: -1024.443752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.443752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.448472 (E_RNA)
where:
Base-Base interactions energy: -694.115
where: short stacking energy: -275.009
Base-Backbone interact. energy: -0.856
local terms energy: -329.477521
where:
bonds (distance) C4'-P energy: -67.339
bonds (distance) P-C4' energy: -63.117
flat angles C4'-P-C4' energy: -68.732
flat angles P-C4'-P energy: -49.957
tors. eta vs tors. theta energy: -80.332
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 164
Temperature: 1.000000
Total energy: -900.492795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.492795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.615413 (E_RNA)
where:
Base-Base interactions energy: -582.999
where: short stacking energy: -265.844
Base-Backbone interact. energy: 0.101
local terms energy: -317.716767
where:
bonds (distance) C4'-P energy: -59.870
bonds (distance) P-C4' energy: -78.590
flat angles C4'-P-C4' energy: -70.800
flat angles P-C4'-P energy: -36.038
tors. eta vs tors. theta energy: -72.419
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 164
Temperature: 1.050000
Total energy: -847.925826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.925826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.241068 (E_RNA)
where:
Base-Base interactions energy: -527.836
where: short stacking energy: -227.099
Base-Backbone interact. energy: -1.783
local terms energy: -318.621827
where:
bonds (distance) C4'-P energy: -72.537
bonds (distance) P-C4' energy: -63.951
flat angles C4'-P-C4' energy: -78.038
flat angles P-C4'-P energy: -40.281
tors. eta vs tors. theta energy: -63.816
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 164
Temperature: 1.100000
Total energy: -668.970580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.970580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.995466 (E_RNA)
where:
Base-Base interactions energy: -383.160
where: short stacking energy: -203.972
Base-Backbone interact. energy: 0.197
local terms energy: -286.032488
where:
bonds (distance) C4'-P energy: -64.878
bonds (distance) P-C4' energy: -65.132
flat angles C4'-P-C4' energy: -57.972
flat angles P-C4'-P energy: -51.252
tors. eta vs tors. theta energy: -46.799
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 164
Temperature: 1.150000
Total energy: -610.351733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.351733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.402134 (E_RNA)
where:
Base-Base interactions energy: -344.053
where: short stacking energy: -167.489
Base-Backbone interact. energy: 3.387
local terms energy: -269.735868
where:
bonds (distance) C4'-P energy: -67.554
bonds (distance) P-C4' energy: -71.058
flat angles C4'-P-C4' energy: -63.179
flat angles P-C4'-P energy: -42.131
tors. eta vs tors. theta energy: -25.813
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 164
Temperature: 1.200000
Total energy: -526.412061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.412061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.538789 (E_RNA)
where:
Base-Base interactions energy: -297.424
where: short stacking energy: -127.020
Base-Backbone interact. energy: 2.438
local terms energy: -232.552787
where:
bonds (distance) C4'-P energy: -53.651
bonds (distance) P-C4' energy: -68.004
flat angles C4'-P-C4' energy: -54.083
flat angles P-C4'-P energy: -36.405
tors. eta vs tors. theta energy: -20.410
Dist. restrs. and SS energy: 1.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 164
Temperature: 1.250000
Total energy: -479.594989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.594989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.136336 (E_RNA)
where:
Base-Base interactions energy: -250.259
where: short stacking energy: -121.986
Base-Backbone interact. energy: -0.937
local terms energy: -228.939950
where:
bonds (distance) C4'-P energy: -59.127
bonds (distance) P-C4' energy: -50.816
flat angles C4'-P-C4' energy: -54.805
flat angles P-C4'-P energy: -43.961
tors. eta vs tors. theta energy: -20.230
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 164
Temperature: 1.300000
Total energy: -496.204597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.204597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.443690 (E_RNA)
where:
Base-Base interactions energy: -271.935
where: short stacking energy: -125.967
Base-Backbone interact. energy: 0.458
local terms energy: -224.966992
where:
bonds (distance) C4'-P energy: -55.642
bonds (distance) P-C4' energy: -60.708
flat angles C4'-P-C4' energy: -60.500
flat angles P-C4'-P energy: -32.286
tors. eta vs tors. theta energy: -15.830
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -418.236743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.236743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.434439 (E_RNA)
where:
Base-Base interactions energy: -245.163
where: short stacking energy: -110.998
Base-Backbone interact. energy: -1.056
local terms energy: -172.215318
where:
bonds (distance) C4'-P energy: -50.779
bonds (distance) P-C4' energy: -54.374
flat angles C4'-P-C4' energy: -41.858
flat angles P-C4'-P energy: -16.341
tors. eta vs tors. theta energy: -8.863
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -1040.604967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.604967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.089689 (E_RNA)
where:
Base-Base interactions energy: -658.895
where: short stacking energy: -296.999
Base-Backbone interact. energy: -1.266
local terms energy: -380.928829
where:
bonds (distance) C4'-P energy: -73.387
bonds (distance) P-C4' energy: -73.329
flat angles C4'-P-C4' energy: -80.925
flat angles P-C4'-P energy: -60.927
tors. eta vs tors. theta energy: -92.361
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 165
Temperature: 0.950000
Total energy: -986.182109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.182109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.581935 (E_RNA)
where:
Base-Base interactions energy: -660.945
where: short stacking energy: -269.579
Base-Backbone interact. energy: -2.132
local terms energy: -323.505794
where:
bonds (distance) C4'-P energy: -64.892
bonds (distance) P-C4' energy: -59.627
flat angles C4'-P-C4' energy: -74.370
flat angles P-C4'-P energy: -48.019
tors. eta vs tors. theta energy: -76.598
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 165
Temperature: 1.000000
Total energy: -918.795474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.795474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.094395 (E_RNA)
where:
Base-Base interactions energy: -572.776
where: short stacking energy: -266.633
Base-Backbone interact. energy: -1.563
local terms energy: -344.754818
where:
bonds (distance) C4'-P energy: -65.495
bonds (distance) P-C4' energy: -70.864
flat angles C4'-P-C4' energy: -71.052
flat angles P-C4'-P energy: -50.937
tors. eta vs tors. theta energy: -86.407
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 165
Temperature: 1.050000
Total energy: -833.711418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.711418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.108347 (E_RNA)
where:
Base-Base interactions energy: -521.323
where: short stacking energy: -237.573
Base-Backbone interact. energy: 2.160
local terms energy: -314.945478
where:
bonds (distance) C4'-P energy: -69.251
bonds (distance) P-C4' energy: -71.579
flat angles C4'-P-C4' energy: -68.840
flat angles P-C4'-P energy: -44.065
tors. eta vs tors. theta energy: -61.210
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 165
Temperature: 1.100000
Total energy: -655.091886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.091886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.723608 (E_RNA)
where:
Base-Base interactions energy: -382.508
where: short stacking energy: -208.664
Base-Backbone interact. energy: -0.672
local terms energy: -272.543818
where:
bonds (distance) C4'-P energy: -60.089
bonds (distance) P-C4' energy: -66.917
flat angles C4'-P-C4' energy: -60.276
flat angles P-C4'-P energy: -40.049
tors. eta vs tors. theta energy: -45.212
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 165
Temperature: 1.150000
Total energy: -609.025895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.025895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.108581 (E_RNA)
where:
Base-Base interactions energy: -354.209
where: short stacking energy: -177.491
Base-Backbone interact. energy: 1.799
local terms energy: -256.699123
where:
bonds (distance) C4'-P energy: -52.439
bonds (distance) P-C4' energy: -71.337
flat angles C4'-P-C4' energy: -66.739
flat angles P-C4'-P energy: -48.924
tors. eta vs tors. theta energy: -17.261
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 165
Temperature: 1.200000
Total energy: -513.034777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.034777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.495147 (E_RNA)
where:
Base-Base interactions energy: -292.158
where: short stacking energy: -146.448
Base-Backbone interact. energy: 0.666
local terms energy: -222.003059
where:
bonds (distance) C4'-P energy: -68.539
bonds (distance) P-C4' energy: -50.275
flat angles C4'-P-C4' energy: -35.975
flat angles P-C4'-P energy: -45.739
tors. eta vs tors. theta energy: -21.475
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 165
Temperature: 1.250000
Total energy: -508.233453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.233453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.482387 (E_RNA)
where:
Base-Base interactions energy: -281.905
where: short stacking energy: -130.531
Base-Backbone interact. energy: -0.348
local terms energy: -226.228872
where:
bonds (distance) C4'-P energy: -60.704
bonds (distance) P-C4' energy: -55.798
flat angles C4'-P-C4' energy: -66.057
flat angles P-C4'-P energy: -24.611
tors. eta vs tors. theta energy: -19.059
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 165
Temperature: 1.300000
Total energy: -462.901704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.901704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.166380 (E_RNA)
where:
Base-Base interactions energy: -222.501
where: short stacking energy: -122.642
Base-Backbone interact. energy: 4.000
local terms energy: -244.665118
where:
bonds (distance) C4'-P energy: -66.834
bonds (distance) P-C4' energy: -75.429
flat angles C4'-P-C4' energy: -45.737
flat angles P-C4'-P energy: -38.738
tors. eta vs tors. theta energy: -17.927
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -425.129835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.129835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.524559 (E_RNA)
where:
Base-Base interactions energy: -224.531
where: short stacking energy: -98.424
Base-Backbone interact. energy: -1.059
local terms energy: -199.934819
where:
bonds (distance) C4'-P energy: -57.953
bonds (distance) P-C4' energy: -61.324
flat angles C4'-P-C4' energy: -43.417
flat angles P-C4'-P energy: -37.924
tors. eta vs tors. theta energy: 0.684
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -1058.551070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.551070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.728064 (E_RNA)
where:
Base-Base interactions energy: -686.973
where: short stacking energy: -316.578
Base-Backbone interact. energy: -2.012
local terms energy: -369.742936
where:
bonds (distance) C4'-P energy: -56.932
bonds (distance) P-C4' energy: -73.959
flat angles C4'-P-C4' energy: -77.747
flat angles P-C4'-P energy: -54.727
tors. eta vs tors. theta energy: -106.378
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 166
Temperature: 0.950000
Total energy: -1019.995692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.995692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.352914 (E_RNA)
where:
Base-Base interactions energy: -670.390
where: short stacking energy: -284.466
Base-Backbone interact. energy: -2.710
local terms energy: -347.253172
where:
bonds (distance) C4'-P energy: -56.379
bonds (distance) P-C4' energy: -76.915
flat angles C4'-P-C4' energy: -76.538
flat angles P-C4'-P energy: -52.679
tors. eta vs tors. theta energy: -84.742
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 166
Temperature: 1.000000
Total energy: -933.527375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.527375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.894671 (E_RNA)
where:
Base-Base interactions energy: -601.450
where: short stacking energy: -275.748
Base-Backbone interact. energy: -1.154
local terms energy: -331.290363
where:
bonds (distance) C4'-P energy: -63.764
bonds (distance) P-C4' energy: -68.911
flat angles C4'-P-C4' energy: -71.961
flat angles P-C4'-P energy: -41.180
tors. eta vs tors. theta energy: -85.474
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 166
Temperature: 1.050000
Total energy: -812.604528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.604528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.157344 (E_RNA)
where:
Base-Base interactions energy: -514.958
where: short stacking energy: -245.700
Base-Backbone interact. energy: -1.699
local terms energy: -296.500261
where:
bonds (distance) C4'-P energy: -68.781
bonds (distance) P-C4' energy: -61.223
flat angles C4'-P-C4' energy: -61.601
flat angles P-C4'-P energy: -35.357
tors. eta vs tors. theta energy: -69.538
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 166
Temperature: 1.100000
Total energy: -606.913382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.913382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.243300 (E_RNA)
where:
Base-Base interactions energy: -348.207
where: short stacking energy: -185.254
Base-Backbone interact. energy: -1.300
local terms energy: -257.736961
where:
bonds (distance) C4'-P energy: -76.684
bonds (distance) P-C4' energy: -61.247
flat angles C4'-P-C4' energy: -53.250
flat angles P-C4'-P energy: -36.142
tors. eta vs tors. theta energy: -30.414
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 166
Temperature: 1.150000
Total energy: -628.768347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.768347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.193956 (E_RNA)
where:
Base-Base interactions energy: -351.322
where: short stacking energy: -169.765
Base-Backbone interact. energy: -2.652
local terms energy: -275.219715
where:
bonds (distance) C4'-P energy: -66.137
bonds (distance) P-C4' energy: -63.458
flat angles C4'-P-C4' energy: -65.831
flat angles P-C4'-P energy: -45.651
tors. eta vs tors. theta energy: -34.142
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 166
Temperature: 1.200000
Total energy: -513.979813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.979813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.163388 (E_RNA)
where:
Base-Base interactions energy: -297.606
where: short stacking energy: -135.025
Base-Backbone interact. energy: 0.489
local terms energy: -217.045972
where:
bonds (distance) C4'-P energy: -52.300
bonds (distance) P-C4' energy: -62.455
flat angles C4'-P-C4' energy: -46.585
flat angles P-C4'-P energy: -33.823
tors. eta vs tors. theta energy: -21.883
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 166
Temperature: 1.250000
Total energy: -527.727410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.727410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.826032 (E_RNA)
where:
Base-Base interactions energy: -314.405
where: short stacking energy: -162.877
Base-Backbone interact. energy: -2.439
local terms energy: -210.982142
where:
bonds (distance) C4'-P energy: -50.529
bonds (distance) P-C4' energy: -57.940
flat angles C4'-P-C4' energy: -58.840
flat angles P-C4'-P energy: -22.016
tors. eta vs tors. theta energy: -21.657
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 166
Temperature: 1.300000
Total energy: -461.294993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.294993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.219543 (E_RNA)
where:
Base-Base interactions energy: -254.128
where: short stacking energy: -130.774
Base-Backbone interact. energy: -1.528
local terms energy: -206.563002
where:
bonds (distance) C4'-P energy: -50.820
bonds (distance) P-C4' energy: -60.526
flat angles C4'-P-C4' energy: -37.099
flat angles P-C4'-P energy: -42.100
tors. eta vs tors. theta energy: -16.018
Dist. restrs. and SS energy: 0.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -445.732369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.732369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.085053 (E_RNA)
where:
Base-Base interactions energy: -235.680
where: short stacking energy: -115.742
Base-Backbone interact. energy: 1.891
local terms energy: -212.295684
where:
bonds (distance) C4'-P energy: -57.011
bonds (distance) P-C4' energy: -68.596
flat angles C4'-P-C4' energy: -51.435
flat angles P-C4'-P energy: -28.514
tors. eta vs tors. theta energy: -6.739
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -1056.236676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.236676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.406987 (E_RNA)
where:
Base-Base interactions energy: -692.398
where: short stacking energy: -310.035
Base-Backbone interact. energy: -0.917
local terms energy: -363.092387
where:
bonds (distance) C4'-P energy: -61.983
bonds (distance) P-C4' energy: -70.405
flat angles C4'-P-C4' energy: -80.130
flat angles P-C4'-P energy: -48.871
tors. eta vs tors. theta energy: -101.704
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 167
Temperature: 0.950000
Total energy: -960.399876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.399876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.456949 (E_RNA)
where:
Base-Base interactions energy: -628.511
where: short stacking energy: -289.455
Base-Backbone interact. energy: 1.523
local terms energy: -333.469165
where:
bonds (distance) C4'-P energy: -56.012
bonds (distance) P-C4' energy: -67.124
flat angles C4'-P-C4' energy: -74.318
flat angles P-C4'-P energy: -52.943
tors. eta vs tors. theta energy: -83.071
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 167
Temperature: 1.000000
Total energy: -988.144263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.144263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.419219 (E_RNA)
where:
Base-Base interactions energy: -658.929
where: short stacking energy: -286.366
Base-Backbone interact. energy: 0.348
local terms energy: -329.838107
where:
bonds (distance) C4'-P energy: -64.679
bonds (distance) P-C4' energy: -72.154
flat angles C4'-P-C4' energy: -64.364
flat angles P-C4'-P energy: -47.160
tors. eta vs tors. theta energy: -81.481
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 167
Temperature: 1.050000
Total energy: -838.653791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.653791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.898365 (E_RNA)
where:
Base-Base interactions energy: -535.021
where: short stacking energy: -244.445
Base-Backbone interact. energy: 2.777
local terms energy: -306.654414
where:
bonds (distance) C4'-P energy: -54.153
bonds (distance) P-C4' energy: -68.702
flat angles C4'-P-C4' energy: -67.645
flat angles P-C4'-P energy: -48.268
tors. eta vs tors. theta energy: -67.887
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 167
Temperature: 1.100000
Total energy: -636.118716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.118716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.197834 (E_RNA)
where:
Base-Base interactions energy: -371.189
where: short stacking energy: -177.500
Base-Backbone interact. energy: -1.835
local terms energy: -263.173667
where:
bonds (distance) C4'-P energy: -57.256
bonds (distance) P-C4' energy: -74.593
flat angles C4'-P-C4' energy: -60.641
flat angles P-C4'-P energy: -30.347
tors. eta vs tors. theta energy: -40.336
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 167
Temperature: 1.150000
Total energy: -653.725141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.725141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.188646 (E_RNA)
where:
Base-Base interactions energy: -342.388
where: short stacking energy: -169.012
Base-Backbone interact. energy: -1.601
local terms energy: -310.199820
where:
bonds (distance) C4'-P energy: -73.551
bonds (distance) P-C4' energy: -75.569
flat angles C4'-P-C4' energy: -74.298
flat angles P-C4'-P energy: -38.388
tors. eta vs tors. theta energy: -48.395
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 167
Temperature: 1.200000
Total energy: -507.857362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.857362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.987056 (E_RNA)
where:
Base-Base interactions energy: -278.474
where: short stacking energy: -132.177
Base-Backbone interact. energy: -0.180
local terms energy: -229.332909
where:
bonds (distance) C4'-P energy: -57.233
bonds (distance) P-C4' energy: -66.874
flat angles C4'-P-C4' energy: -62.414
flat angles P-C4'-P energy: -21.024
tors. eta vs tors. theta energy: -21.788
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 167
Temperature: 1.250000
Total energy: -474.979609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.979609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.301172 (E_RNA)
where:
Base-Base interactions energy: -259.198
where: short stacking energy: -127.797
Base-Backbone interact. energy: -0.478
local terms energy: -215.625018
where:
bonds (distance) C4'-P energy: -57.781
bonds (distance) P-C4' energy: -48.496
flat angles C4'-P-C4' energy: -56.375
flat angles P-C4'-P energy: -35.904
tors. eta vs tors. theta energy: -17.068
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 167
Temperature: 1.300000
Total energy: -461.743012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.743012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.086408 (E_RNA)
where:
Base-Base interactions energy: -257.667
where: short stacking energy: -124.328
Base-Backbone interact. energy: 2.392
local terms energy: -206.811469
where:
bonds (distance) C4'-P energy: -52.115
bonds (distance) P-C4' energy: -59.816
flat angles C4'-P-C4' energy: -50.895
flat angles P-C4'-P energy: -24.488
tors. eta vs tors. theta energy: -19.497
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -413.673423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.673423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.014003 (E_RNA)
where:
Base-Base interactions energy: -220.446
where: short stacking energy: -107.377
Base-Backbone interact. energy: -1.104
local terms energy: -192.463476
where:
bonds (distance) C4'-P energy: -57.942
bonds (distance) P-C4' energy: -48.708
flat angles C4'-P-C4' energy: -41.771
flat angles P-C4'-P energy: -39.167
tors. eta vs tors. theta energy: -4.874
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -1048.646817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.646817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.818471 (E_RNA)
where:
Base-Base interactions energy: -687.194
where: short stacking energy: -316.476
Base-Backbone interact. energy: -1.217
local terms energy: -360.407872
where:
bonds (distance) C4'-P energy: -59.395
bonds (distance) P-C4' energy: -72.740
flat angles C4'-P-C4' energy: -71.584
flat angles P-C4'-P energy: -54.261
tors. eta vs tors. theta energy: -102.428
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 168
Temperature: 0.950000
Total energy: -950.661981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.661981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.043541 (E_RNA)
where:
Base-Base interactions energy: -612.135
where: short stacking energy: -282.052
Base-Backbone interact. energy: -1.244
local terms energy: -337.664599
where:
bonds (distance) C4'-P energy: -72.166
bonds (distance) P-C4' energy: -71.946
flat angles C4'-P-C4' energy: -68.404
flat angles P-C4'-P energy: -40.981
tors. eta vs tors. theta energy: -84.168
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 168
Temperature: 1.000000
Total energy: -982.379828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.379828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.463794 (E_RNA)
where:
Base-Base interactions energy: -641.552
where: short stacking energy: -266.332
Base-Backbone interact. energy: -1.249
local terms energy: -339.662827
where:
bonds (distance) C4'-P energy: -61.587
bonds (distance) P-C4' energy: -72.811
flat angles C4'-P-C4' energy: -71.079
flat angles P-C4'-P energy: -44.337
tors. eta vs tors. theta energy: -89.849
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 168
Temperature: 1.050000
Total energy: -861.527000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.527000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.013440 (E_RNA)
where:
Base-Base interactions energy: -551.320
where: short stacking energy: -237.730
Base-Backbone interact. energy: -0.789
local terms energy: -309.903866
where:
bonds (distance) C4'-P energy: -73.759
bonds (distance) P-C4' energy: -65.505
flat angles C4'-P-C4' energy: -64.587
flat angles P-C4'-P energy: -43.961
tors. eta vs tors. theta energy: -62.091
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 168
Temperature: 1.100000
Total energy: -672.225495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.225495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.568458 (E_RNA)
where:
Base-Base interactions energy: -390.913
where: short stacking energy: -186.515
Base-Backbone interact. energy: -1.588
local terms energy: -280.067546
where:
bonds (distance) C4'-P energy: -62.967
bonds (distance) P-C4' energy: -67.007
flat angles C4'-P-C4' energy: -66.571
flat angles P-C4'-P energy: -41.944
tors. eta vs tors. theta energy: -41.579
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 168
Temperature: 1.150000
Total energy: -642.504819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.504819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.674529 (E_RNA)
where:
Base-Base interactions energy: -360.260
where: short stacking energy: -194.573
Base-Backbone interact. energy: -1.314
local terms energy: -281.100412
where:
bonds (distance) C4'-P energy: -54.781
bonds (distance) P-C4' energy: -63.914
flat angles C4'-P-C4' energy: -71.004
flat angles P-C4'-P energy: -38.338
tors. eta vs tors. theta energy: -53.064
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 168
Temperature: 1.200000
Total energy: -529.501982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.501982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.923116 (E_RNA)
where:
Base-Base interactions energy: -290.029
where: short stacking energy: -138.032
Base-Backbone interact. energy: -1.433
local terms energy: -238.461634
where:
bonds (distance) C4'-P energy: -52.643
bonds (distance) P-C4' energy: -54.503
flat angles C4'-P-C4' energy: -55.501
flat angles P-C4'-P energy: -48.849
tors. eta vs tors. theta energy: -26.967
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 168
Temperature: 1.250000
Total energy: -489.902394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.902394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.253640 (E_RNA)
where:
Base-Base interactions energy: -280.097
where: short stacking energy: -131.863
Base-Backbone interact. energy: -0.139
local terms energy: -210.017463
where:
bonds (distance) C4'-P energy: -61.524
bonds (distance) P-C4' energy: -62.780
flat angles C4'-P-C4' energy: -57.949
flat angles P-C4'-P energy: -27.557
tors. eta vs tors. theta energy: -0.207
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 168
Temperature: 1.300000
Total energy: -471.110987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.110987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.246781 (E_RNA)
where:
Base-Base interactions energy: -274.307
where: short stacking energy: -107.921
Base-Backbone interact. energy: 7.692
local terms energy: -204.632044
where:
bonds (distance) C4'-P energy: -56.667
bonds (distance) P-C4' energy: -56.305
flat angles C4'-P-C4' energy: -52.912
flat angles P-C4'-P energy: -33.735
tors. eta vs tors. theta energy: -5.013
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -435.922111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.922111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.388499 (E_RNA)
where:
Base-Base interactions energy: -229.188
where: short stacking energy: -114.467
Base-Backbone interact. energy: 2.469
local terms energy: -209.669654
where:
bonds (distance) C4'-P energy: -51.320
bonds (distance) P-C4' energy: -67.269
flat angles C4'-P-C4' energy: -52.778
flat angles P-C4'-P energy: -29.154
tors. eta vs tors. theta energy: -9.148
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -1043.879992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.879992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.091295 (E_RNA)
where:
Base-Base interactions energy: -674.552
where: short stacking energy: -323.136
Base-Backbone interact. energy: -1.791
local terms energy: -367.748492
where:
bonds (distance) C4'-P energy: -73.720
bonds (distance) P-C4' energy: -62.087
flat angles C4'-P-C4' energy: -74.300
flat angles P-C4'-P energy: -55.263
tors. eta vs tors. theta energy: -102.378
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 169
Temperature: 0.950000
Total energy: -1020.821476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.821476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.934120 (E_RNA)
where:
Base-Base interactions energy: -680.901
where: short stacking energy: -276.042
Base-Backbone interact. energy: -1.618
local terms energy: -338.414430
where:
bonds (distance) C4'-P energy: -63.182
bonds (distance) P-C4' energy: -69.933
flat angles C4'-P-C4' energy: -75.865
flat angles P-C4'-P energy: -51.079
tors. eta vs tors. theta energy: -78.356
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 169
Temperature: 1.000000
Total energy: -929.905728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.905728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.940293 (E_RNA)
where:
Base-Base interactions energy: -589.048
where: short stacking energy: -268.203
Base-Backbone interact. energy: -0.832
local terms energy: -340.060409
where:
bonds (distance) C4'-P energy: -66.709
bonds (distance) P-C4' energy: -62.711
flat angles C4'-P-C4' energy: -73.965
flat angles P-C4'-P energy: -59.140
tors. eta vs tors. theta energy: -77.536
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 169
Temperature: 1.050000
Total energy: -856.492821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.492821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.539246 (E_RNA)
where:
Base-Base interactions energy: -534.130
where: short stacking energy: -242.472
Base-Backbone interact. energy: -0.594
local terms energy: -321.815090
where:
bonds (distance) C4'-P energy: -62.768
bonds (distance) P-C4' energy: -72.502
flat angles C4'-P-C4' energy: -65.241
flat angles P-C4'-P energy: -44.374
tors. eta vs tors. theta energy: -76.929
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 169
Temperature: 1.100000
Total energy: -627.733468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.733468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.891717 (E_RNA)
where:
Base-Base interactions energy: -352.101
where: short stacking energy: -169.546
Base-Backbone interact. energy: -1.134
local terms energy: -274.655887
where:
bonds (distance) C4'-P energy: -62.336
bonds (distance) P-C4' energy: -75.526
flat angles C4'-P-C4' energy: -66.256
flat angles P-C4'-P energy: -43.774
tors. eta vs tors. theta energy: -26.764
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 169
Temperature: 1.150000
Total energy: -614.073110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.073110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.773845 (E_RNA)
where:
Base-Base interactions energy: -353.650
where: short stacking energy: -163.176
Base-Backbone interact. energy: -4.266
local terms energy: -256.858212
where:
bonds (distance) C4'-P energy: -58.893
bonds (distance) P-C4' energy: -57.498
flat angles C4'-P-C4' energy: -60.565
flat angles P-C4'-P energy: -43.540
tors. eta vs tors. theta energy: -36.362
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 169
Temperature: 1.200000
Total energy: -590.309866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.309866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.608018 (E_RNA)
where:
Base-Base interactions energy: -329.463
where: short stacking energy: -151.056
Base-Backbone interact. energy: -3.272
local terms energy: -257.872737
where:
bonds (distance) C4'-P energy: -58.433
bonds (distance) P-C4' energy: -70.347
flat angles C4'-P-C4' energy: -56.382
flat angles P-C4'-P energy: -40.531
tors. eta vs tors. theta energy: -32.180
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 169
Temperature: 1.250000
Total energy: -493.261105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.261105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.987933 (E_RNA)
where:
Base-Base interactions energy: -259.393
where: short stacking energy: -112.125
Base-Backbone interact. energy: -3.031
local terms energy: -231.563542
where:
bonds (distance) C4'-P energy: -58.811
bonds (distance) P-C4' energy: -61.461
flat angles C4'-P-C4' energy: -45.065
flat angles P-C4'-P energy: -45.198
tors. eta vs tors. theta energy: -21.029
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 169
Temperature: 1.300000
Total energy: -459.216676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.216676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.552041 (E_RNA)
where:
Base-Base interactions energy: -246.371
where: short stacking energy: -122.548
Base-Backbone interact. energy: -0.263
local terms energy: -212.917637
where:
bonds (distance) C4'-P energy: -59.463
bonds (distance) P-C4' energy: -60.666
flat angles C4'-P-C4' energy: -38.780
flat angles P-C4'-P energy: -32.675
tors. eta vs tors. theta energy: -21.333
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -407.027235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.027235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.223159 (E_RNA)
where:
Base-Base interactions energy: -212.881
where: short stacking energy: -103.040
Base-Backbone interact. energy: -1.646
local terms energy: -193.695910
where:
bonds (distance) C4'-P energy: -50.787
bonds (distance) P-C4' energy: -58.102
flat angles C4'-P-C4' energy: -47.416
flat angles P-C4'-P energy: -43.323
tors. eta vs tors. theta energy: 5.932
Dist. restrs. and SS energy: 1.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -1085.030866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.030866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.053244 (E_RNA)
where:
Base-Base interactions energy: -704.088
where: short stacking energy: -335.577
Base-Backbone interact. energy: -1.751
local terms energy: -379.213922
where:
bonds (distance) C4'-P energy: -70.656
bonds (distance) P-C4' energy: -70.415
flat angles C4'-P-C4' energy: -82.332
flat angles P-C4'-P energy: -48.898
tors. eta vs tors. theta energy: -106.913
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 170
Temperature: 0.950000
Total energy: -1003.087815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.087815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.246453 (E_RNA)
where:
Base-Base interactions energy: -657.650
where: short stacking energy: -271.708
Base-Backbone interact. energy: -1.290
local terms energy: -344.307217
where:
bonds (distance) C4'-P energy: -63.916
bonds (distance) P-C4' energy: -71.095
flat angles C4'-P-C4' energy: -74.038
flat angles P-C4'-P energy: -48.067
tors. eta vs tors. theta energy: -87.191
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 170
Temperature: 1.000000
Total energy: -906.380651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.380651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.444602 (E_RNA)
where:
Base-Base interactions energy: -581.269
where: short stacking energy: -289.092
Base-Backbone interact. energy: -0.494
local terms energy: -324.681945
where:
bonds (distance) C4'-P energy: -63.740
bonds (distance) P-C4' energy: -62.030
flat angles C4'-P-C4' energy: -76.504
flat angles P-C4'-P energy: -41.271
tors. eta vs tors. theta energy: -81.136
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 170
Temperature: 1.050000
Total energy: -876.658018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.658018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.967470 (E_RNA)
where:
Base-Base interactions energy: -568.821
where: short stacking energy: -256.517
Base-Backbone interact. energy: 2.053
local terms energy: -310.200128
where:
bonds (distance) C4'-P energy: -56.298
bonds (distance) P-C4' energy: -54.739
flat angles C4'-P-C4' energy: -68.622
flat angles P-C4'-P energy: -48.934
tors. eta vs tors. theta energy: -81.608
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 170
Temperature: 1.100000
Total energy: -670.140143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.140143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.150336 (E_RNA)
where:
Base-Base interactions energy: -367.457
where: short stacking energy: -193.009
Base-Backbone interact. energy: -0.308
local terms energy: -302.385941
where:
bonds (distance) C4'-P energy: -67.191
bonds (distance) P-C4' energy: -68.670
flat angles C4'-P-C4' energy: -69.721
flat angles P-C4'-P energy: -47.543
tors. eta vs tors. theta energy: -49.263
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 170
Temperature: 1.150000
Total energy: -605.862457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.862457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.924784 (E_RNA)
where:
Base-Base interactions energy: -331.105
where: short stacking energy: -170.741
Base-Backbone interact. energy: 1.102
local terms energy: -275.921966
where:
bonds (distance) C4'-P energy: -57.416
bonds (distance) P-C4' energy: -68.162
flat angles C4'-P-C4' energy: -60.650
flat angles P-C4'-P energy: -44.982
tors. eta vs tors. theta energy: -44.712
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 170
Temperature: 1.200000
Total energy: -537.905633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.905633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.011375 (E_RNA)
where:
Base-Base interactions energy: -319.790
where: short stacking energy: -164.834
Base-Backbone interact. energy: -1.912
local terms energy: -216.309521
where:
bonds (distance) C4'-P energy: -49.808
bonds (distance) P-C4' energy: -59.249
flat angles C4'-P-C4' energy: -52.224
flat angles P-C4'-P energy: -34.221
tors. eta vs tors. theta energy: -20.807
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 170
Temperature: 1.250000
Total energy: -480.643880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.643880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.899685 (E_RNA)
where:
Base-Base interactions energy: -268.256
where: short stacking energy: -129.526
Base-Backbone interact. energy: -0.782
local terms energy: -211.861678
where:
bonds (distance) C4'-P energy: -50.054
bonds (distance) P-C4' energy: -60.952
flat angles C4'-P-C4' energy: -49.869
flat angles P-C4'-P energy: -38.417
tors. eta vs tors. theta energy: -12.570
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 170
Temperature: 1.300000
Total energy: -449.837340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.837340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.100429 (E_RNA)
where:
Base-Base interactions energy: -220.980
where: short stacking energy: -112.176
Base-Backbone interact. energy: -0.041
local terms energy: -230.079434
where:
bonds (distance) C4'-P energy: -55.541
bonds (distance) P-C4' energy: -63.875
flat angles C4'-P-C4' energy: -65.552
flat angles P-C4'-P energy: -36.570
tors. eta vs tors. theta energy: -8.542
Dist. restrs. and SS energy: 1.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -437.908762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.908762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.104718 (E_RNA)
where:
Base-Base interactions energy: -228.422
where: short stacking energy: -107.352
Base-Backbone interact. energy: 0.674
local terms energy: -210.357373
where:
bonds (distance) C4'-P energy: -49.175
bonds (distance) P-C4' energy: -63.526
flat angles C4'-P-C4' energy: -47.316
flat angles P-C4'-P energy: -39.670
tors. eta vs tors. theta energy: -10.670
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -1061.273641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.273641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.524672 (E_RNA)
where:
Base-Base interactions energy: -688.724
where: short stacking energy: -328.177
Base-Backbone interact. energy: -0.936
local terms energy: -371.864190
where:
bonds (distance) C4'-P energy: -69.444
bonds (distance) P-C4' energy: -69.881
flat angles C4'-P-C4' energy: -80.318
flat angles P-C4'-P energy: -54.037
tors. eta vs tors. theta energy: -98.185
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 171
Temperature: 0.950000
Total energy: -982.319427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.319427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.581847 (E_RNA)
where:
Base-Base interactions energy: -654.604
where: short stacking energy: -289.770
Base-Backbone interact. energy: -2.409
local terms energy: -325.568009
where:
bonds (distance) C4'-P energy: -62.471
bonds (distance) P-C4' energy: -55.051
flat angles C4'-P-C4' energy: -73.684
flat angles P-C4'-P energy: -49.706
tors. eta vs tors. theta energy: -84.656
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 171
Temperature: 1.000000
Total energy: -905.880296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.880296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.258144 (E_RNA)
where:
Base-Base interactions energy: -590.958
where: short stacking energy: -296.754
Base-Backbone interact. energy: 0.374
local terms energy: -315.674497
where:
bonds (distance) C4'-P energy: -58.448
bonds (distance) P-C4' energy: -68.662
flat angles C4'-P-C4' energy: -68.752
flat angles P-C4'-P energy: -35.913
tors. eta vs tors. theta energy: -83.899
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 171
Temperature: 1.050000
Total energy: -888.158701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.158701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.495695 (E_RNA)
where:
Base-Base interactions energy: -587.365
where: short stacking energy: -273.468
Base-Backbone interact. energy: -2.009
local terms energy: -299.122070
where:
bonds (distance) C4'-P energy: -56.528
bonds (distance) P-C4' energy: -60.437
flat angles C4'-P-C4' energy: -73.346
flat angles P-C4'-P energy: -34.926
tors. eta vs tors. theta energy: -73.885
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 171
Temperature: 1.100000
Total energy: -601.898041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.898041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.482660 (E_RNA)
where:
Base-Base interactions energy: -335.827
where: short stacking energy: -163.505
Base-Backbone interact. energy: -1.357
local terms energy: -265.299213
where:
bonds (distance) C4'-P energy: -60.214
bonds (distance) P-C4' energy: -70.992
flat angles C4'-P-C4' energy: -61.177
flat angles P-C4'-P energy: -40.550
tors. eta vs tors. theta energy: -32.366
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 171
Temperature: 1.150000
Total energy: -636.754167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.754167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.069451 (E_RNA)
where:
Base-Base interactions energy: -388.515
where: short stacking energy: -203.249
Base-Backbone interact. energy: 4.412
local terms energy: -252.965813
where:
bonds (distance) C4'-P energy: -59.487
bonds (distance) P-C4' energy: -57.431
flat angles C4'-P-C4' energy: -45.260
flat angles P-C4'-P energy: -50.618
tors. eta vs tors. theta energy: -40.170
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 171
Temperature: 1.200000
Total energy: -522.832642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.832642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.426992 (E_RNA)
where:
Base-Base interactions energy: -292.610
where: short stacking energy: -150.877
Base-Backbone interact. energy: -1.108
local terms energy: -229.708371
where:
bonds (distance) C4'-P energy: -54.246
bonds (distance) P-C4' energy: -61.740
flat angles C4'-P-C4' energy: -52.545
flat angles P-C4'-P energy: -32.836
tors. eta vs tors. theta energy: -28.341
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 171
Temperature: 1.250000
Total energy: -479.426709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.426709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.050031 (E_RNA)
where:
Base-Base interactions energy: -271.592
where: short stacking energy: -115.046
Base-Backbone interact. energy: -1.122
local terms energy: -208.336568
where:
bonds (distance) C4'-P energy: -54.064
bonds (distance) P-C4' energy: -58.985
flat angles C4'-P-C4' energy: -59.704
flat angles P-C4'-P energy: -28.301
tors. eta vs tors. theta energy: -7.282
Dist. restrs. and SS energy: 1.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 171
Temperature: 1.300000
Total energy: -450.529299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.529299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.686991 (E_RNA)
where:
Base-Base interactions energy: -239.825
where: short stacking energy: -124.033
Base-Backbone interact. energy: 0.702
local terms energy: -211.564012
where:
bonds (distance) C4'-P energy: -52.320
bonds (distance) P-C4' energy: -56.722
flat angles C4'-P-C4' energy: -56.269
flat angles P-C4'-P energy: -35.187
tors. eta vs tors. theta energy: -11.067
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -422.163610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.163610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.427615 (E_RNA)
where:
Base-Base interactions energy: -227.679
where: short stacking energy: -109.725
Base-Backbone interact. energy: 1.716
local terms energy: -196.463927
where:
bonds (distance) C4'-P energy: -70.191
bonds (distance) P-C4' energy: -61.292
flat angles C4'-P-C4' energy: -56.976
flat angles P-C4'-P energy: -11.824
tors. eta vs tors. theta energy: 3.819
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -1043.395657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.395657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.594220 (E_RNA)
where:
Base-Base interactions energy: -681.883
where: short stacking energy: -313.071
Base-Backbone interact. energy: -0.495
local terms energy: -361.215654
where:
bonds (distance) C4'-P energy: -63.330
bonds (distance) P-C4' energy: -73.797
flat angles C4'-P-C4' energy: -69.951
flat angles P-C4'-P energy: -56.001
tors. eta vs tors. theta energy: -98.136
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 172
Temperature: 0.950000
Total energy: -999.436974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.436974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.977120 (E_RNA)
where:
Base-Base interactions energy: -663.100
where: short stacking energy: -288.604
Base-Backbone interact. energy: -2.069
local terms energy: -334.808338
where:
bonds (distance) C4'-P energy: -71.307
bonds (distance) P-C4' energy: -74.065
flat angles C4'-P-C4' energy: -69.950
flat angles P-C4'-P energy: -39.791
tors. eta vs tors. theta energy: -79.695
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 172
Temperature: 1.000000
Total energy: -941.334352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.334352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.411549 (E_RNA)
where:
Base-Base interactions energy: -608.237
where: short stacking energy: -283.883
Base-Backbone interact. energy: -2.635
local terms energy: -330.539964
where:
bonds (distance) C4'-P energy: -62.711
bonds (distance) P-C4' energy: -67.511
flat angles C4'-P-C4' energy: -67.742
flat angles P-C4'-P energy: -48.647
tors. eta vs tors. theta energy: -83.929
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 172
Temperature: 1.050000
Total energy: -886.847753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.847753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.309398 (E_RNA)
where:
Base-Base interactions energy: -564.672
where: short stacking energy: -274.003
Base-Backbone interact. energy: -0.155
local terms energy: -322.481970
where:
bonds (distance) C4'-P energy: -56.069
bonds (distance) P-C4' energy: -66.594
flat angles C4'-P-C4' energy: -70.910
flat angles P-C4'-P energy: -46.932
tors. eta vs tors. theta energy: -81.977
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 172
Temperature: 1.100000
Total energy: -698.036722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.036722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.384277 (E_RNA)
where:
Base-Base interactions energy: -411.122
where: short stacking energy: -205.450
Base-Backbone interact. energy: -1.611
local terms energy: -285.651614
where:
bonds (distance) C4'-P energy: -59.824
bonds (distance) P-C4' energy: -58.151
flat angles C4'-P-C4' energy: -70.592
flat angles P-C4'-P energy: -44.107
tors. eta vs tors. theta energy: -52.978
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 172
Temperature: 1.150000
Total energy: -602.300402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.300402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.565876 (E_RNA)
where:
Base-Base interactions energy: -355.682
where: short stacking energy: -182.803
Base-Backbone interact. energy: 2.006
local terms energy: -248.890037
where:
bonds (distance) C4'-P energy: -54.688
bonds (distance) P-C4' energy: -64.835
flat angles C4'-P-C4' energy: -66.249
flat angles P-C4'-P energy: -30.524
tors. eta vs tors. theta energy: -32.593
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 172
Temperature: 1.200000
Total energy: -532.054209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.054209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.198182 (E_RNA)
where:
Base-Base interactions energy: -268.599
where: short stacking energy: -168.990
Base-Backbone interact. energy: -0.627
local terms energy: -262.972070
where:
bonds (distance) C4'-P energy: -56.444
bonds (distance) P-C4' energy: -68.144
flat angles C4'-P-C4' energy: -60.315
flat angles P-C4'-P energy: -43.815
tors. eta vs tors. theta energy: -34.254
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 172
Temperature: 1.250000
Total energy: -508.959366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.959366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.585672 (E_RNA)
where:
Base-Base interactions energy: -263.529
where: short stacking energy: -121.746
Base-Backbone interact. energy: -1.140
local terms energy: -244.916083
where:
bonds (distance) C4'-P energy: -71.708
bonds (distance) P-C4' energy: -62.316
flat angles C4'-P-C4' energy: -56.274
flat angles P-C4'-P energy: -39.166
tors. eta vs tors. theta energy: -15.452
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 172
Temperature: 1.300000
Total energy: -467.153681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.153681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.479496 (E_RNA)
where:
Base-Base interactions energy: -238.770
where: short stacking energy: -119.111
Base-Backbone interact. energy: 0.167
local terms energy: -228.876706
where:
bonds (distance) C4'-P energy: -58.431
bonds (distance) P-C4' energy: -63.349
flat angles C4'-P-C4' energy: -49.206
flat angles P-C4'-P energy: -38.429
tors. eta vs tors. theta energy: -19.461
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -430.117232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.117232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.460051 (E_RNA)
where:
Base-Base interactions energy: -236.705
where: short stacking energy: -112.075
Base-Backbone interact. energy: -1.474
local terms energy: -192.280655
where:
bonds (distance) C4'-P energy: -42.583
bonds (distance) P-C4' energy: -60.098
flat angles C4'-P-C4' energy: -47.642
flat angles P-C4'-P energy: -34.489
tors. eta vs tors. theta energy: -7.469
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -1043.802786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.802786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.864362 (E_RNA)
where:
Base-Base interactions energy: -671.109
where: short stacking energy: -309.419
Base-Backbone interact. energy: 0.076
local terms energy: -372.831290
where:
bonds (distance) C4'-P energy: -71.995
bonds (distance) P-C4' energy: -67.179
flat angles C4'-P-C4' energy: -83.126
flat angles P-C4'-P energy: -51.708
tors. eta vs tors. theta energy: -98.823
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 173
Temperature: 0.950000
Total energy: -1010.860731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.860731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.987436 (E_RNA)
where:
Base-Base interactions energy: -666.280
where: short stacking energy: -281.482
Base-Backbone interact. energy: 0.940
local terms energy: -345.648030
where:
bonds (distance) C4'-P energy: -68.593
bonds (distance) P-C4' energy: -72.848
flat angles C4'-P-C4' energy: -72.133
flat angles P-C4'-P energy: -46.032
tors. eta vs tors. theta energy: -86.042
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 173
Temperature: 1.000000
Total energy: -930.722237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.722237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.832212 (E_RNA)
where:
Base-Base interactions energy: -591.713
where: short stacking energy: -280.498
Base-Backbone interact. energy: -1.726
local terms energy: -337.393619
where:
bonds (distance) C4'-P energy: -59.583
bonds (distance) P-C4' energy: -68.893
flat angles C4'-P-C4' energy: -67.373
flat angles P-C4'-P energy: -44.648
tors. eta vs tors. theta energy: -96.897
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 173
Temperature: 1.050000
Total energy: -877.229463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.229463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.270990 (E_RNA)
where:
Base-Base interactions energy: -572.396
where: short stacking energy: -272.875
Base-Backbone interact. energy: -4.166
local terms energy: -300.709302
where:
bonds (distance) C4'-P energy: -47.639
bonds (distance) P-C4' energy: -64.216
flat angles C4'-P-C4' energy: -67.490
flat angles P-C4'-P energy: -44.834
tors. eta vs tors. theta energy: -76.531
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 173
Temperature: 1.100000
Total energy: -674.522246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.522246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.665309 (E_RNA)
where:
Base-Base interactions energy: -392.791
where: short stacking energy: -203.763
Base-Backbone interact. energy: 0.876
local terms energy: -282.750464
where:
bonds (distance) C4'-P energy: -58.188
bonds (distance) P-C4' energy: -72.033
flat angles C4'-P-C4' energy: -66.617
flat angles P-C4'-P energy: -41.954
tors. eta vs tors. theta energy: -43.958
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 173
Temperature: 1.150000
Total energy: -571.186023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.186023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.345204 (E_RNA)
where:
Base-Base interactions energy: -305.215
where: short stacking energy: -164.306
Base-Backbone interact. energy: -0.468
local terms energy: -265.662764
where:
bonds (distance) C4'-P energy: -65.122
bonds (distance) P-C4' energy: -67.626
flat angles C4'-P-C4' energy: -61.335
flat angles P-C4'-P energy: -32.058
tors. eta vs tors. theta energy: -39.522
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 173
Temperature: 1.200000
Total energy: -519.896883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.896883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.977326 (E_RNA)
where:
Base-Base interactions energy: -288.496
where: short stacking energy: -135.690
Base-Backbone interact. energy: 2.165
local terms energy: -233.646316
where:
bonds (distance) C4'-P energy: -52.850
bonds (distance) P-C4' energy: -69.324
flat angles C4'-P-C4' energy: -56.930
flat angles P-C4'-P energy: -31.924
tors. eta vs tors. theta energy: -22.617
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 173
Temperature: 1.250000
Total energy: -581.356752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.356752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.428991 (E_RNA)
where:
Base-Base interactions energy: -339.770
where: short stacking energy: -160.043
Base-Backbone interact. energy: -2.528
local terms energy: -241.130491
where:
bonds (distance) C4'-P energy: -51.024
bonds (distance) P-C4' energy: -61.989
flat angles C4'-P-C4' energy: -64.821
flat angles P-C4'-P energy: -23.511
tors. eta vs tors. theta energy: -39.785
Dist. restrs. and SS energy: 2.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 173
Temperature: 1.300000
Total energy: -463.412314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.412314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.642316 (E_RNA)
where:
Base-Base interactions energy: -254.703
where: short stacking energy: -123.036
Base-Backbone interact. energy: -2.397
local terms energy: -207.542427
where:
bonds (distance) C4'-P energy: -57.176
bonds (distance) P-C4' energy: -58.061
flat angles C4'-P-C4' energy: -50.915
flat angles P-C4'-P energy: -31.078
tors. eta vs tors. theta energy: -10.313
Dist. restrs. and SS energy: 1.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -433.247428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.247428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.170535 (E_RNA)
where:
Base-Base interactions energy: -222.402
where: short stacking energy: -103.020
Base-Backbone interact. energy: 0.201
local terms energy: -211.969693
where:
bonds (distance) C4'-P energy: -65.763
bonds (distance) P-C4' energy: -54.934
flat angles C4'-P-C4' energy: -57.638
flat angles P-C4'-P energy: -37.154
tors. eta vs tors. theta energy: 3.519
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -1082.994775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.994775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.121173 (E_RNA)
where:
Base-Base interactions energy: -704.072
where: short stacking energy: -327.795
Base-Backbone interact. energy: -1.068
local terms energy: -377.981656
where:
bonds (distance) C4'-P energy: -63.757
bonds (distance) P-C4' energy: -72.150
flat angles C4'-P-C4' energy: -80.639
flat angles P-C4'-P energy: -55.418
tors. eta vs tors. theta energy: -106.017
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 174
Temperature: 0.950000
Total energy: -991.695011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.695011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.717931 (E_RNA)
where:
Base-Base interactions energy: -669.113
where: short stacking energy: -277.672
Base-Backbone interact. energy: -1.506
local terms energy: -321.098809
where:
bonds (distance) C4'-P energy: -63.142
bonds (distance) P-C4' energy: -67.410
flat angles C4'-P-C4' energy: -76.483
flat angles P-C4'-P energy: -43.847
tors. eta vs tors. theta energy: -70.218
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 174
Temperature: 1.000000
Total energy: -943.091891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.091891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.356522 (E_RNA)
where:
Base-Base interactions energy: -612.558
where: short stacking energy: -277.602
Base-Backbone interact. energy: 1.053
local terms energy: -331.851270
where:
bonds (distance) C4'-P energy: -60.304
bonds (distance) P-C4' energy: -73.979
flat angles C4'-P-C4' energy: -64.283
flat angles P-C4'-P energy: -47.213
tors. eta vs tors. theta energy: -86.072
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 174
Temperature: 1.050000
Total energy: -920.521309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.521309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.788651 (E_RNA)
where:
Base-Base interactions energy: -596.425
where: short stacking energy: -279.929
Base-Backbone interact. energy: 1.244
local terms energy: -325.607396
where:
bonds (distance) C4'-P energy: -53.382
bonds (distance) P-C4' energy: -70.866
flat angles C4'-P-C4' energy: -71.971
flat angles P-C4'-P energy: -48.090
tors. eta vs tors. theta energy: -81.299
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 174
Temperature: 1.100000
Total energy: -663.493087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.493087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.710437 (E_RNA)
where:
Base-Base interactions energy: -390.422
where: short stacking energy: -177.254
Base-Backbone interact. energy: -0.777
local terms energy: -272.511763
where:
bonds (distance) C4'-P energy: -62.021
bonds (distance) P-C4' energy: -68.266
flat angles C4'-P-C4' energy: -71.418
flat angles P-C4'-P energy: -35.771
tors. eta vs tors. theta energy: -35.035
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 174
Temperature: 1.150000
Total energy: -539.364967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.364967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.522772 (E_RNA)
where:
Base-Base interactions energy: -293.810
where: short stacking energy: -138.060
Base-Backbone interact. energy: -0.363
local terms energy: -245.348923
where:
bonds (distance) C4'-P energy: -60.974
bonds (distance) P-C4' energy: -60.664
flat angles C4'-P-C4' energy: -57.583
flat angles P-C4'-P energy: -38.427
tors. eta vs tors. theta energy: -27.701
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 174
Temperature: 1.200000
Total energy: -614.887924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.887924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.422368 (E_RNA)
where:
Base-Base interactions energy: -374.504
where: short stacking energy: -187.219
Base-Backbone interact. energy: -0.812
local terms energy: -240.105781
where:
bonds (distance) C4'-P energy: -59.624
bonds (distance) P-C4' energy: -46.579
flat angles C4'-P-C4' energy: -61.336
flat angles P-C4'-P energy: -35.738
tors. eta vs tors. theta energy: -36.828
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 174
Temperature: 1.250000
Total energy: -520.382438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.382438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.445137 (E_RNA)
where:
Base-Base interactions energy: -298.900
where: short stacking energy: -138.469
Base-Backbone interact. energy: -0.795
local terms energy: -220.749618
where:
bonds (distance) C4'-P energy: -59.301
bonds (distance) P-C4' energy: -44.046
flat angles C4'-P-C4' energy: -62.285
flat angles P-C4'-P energy: -36.100
tors. eta vs tors. theta energy: -19.018
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 174
Temperature: 1.300000
Total energy: -457.454268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.454268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.731431 (E_RNA)
where:
Base-Base interactions energy: -242.235
where: short stacking energy: -108.519
Base-Backbone interact. energy: -0.771
local terms energy: -214.725578
where:
bonds (distance) C4'-P energy: -54.221
bonds (distance) P-C4' energy: -63.265
flat angles C4'-P-C4' energy: -52.833
flat angles P-C4'-P energy: -37.000
tors. eta vs tors. theta energy: -7.406
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -406.812705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.812705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.059795 (E_RNA)
where:
Base-Base interactions energy: -213.938
where: short stacking energy: -113.843
Base-Backbone interact. energy: -0.477
local terms energy: -193.645111
where:
bonds (distance) C4'-P energy: -52.842
bonds (distance) P-C4' energy: -62.061
flat angles C4'-P-C4' energy: -34.260
flat angles P-C4'-P energy: -29.109
tors. eta vs tors. theta energy: -15.372
Dist. restrs. and SS energy: 1.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -1050.528637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.528637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.864982 (E_RNA)
where:
Base-Base interactions energy: -687.507
where: short stacking energy: -294.900
Base-Backbone interact. energy: 1.594
local terms energy: -364.951904
where:
bonds (distance) C4'-P energy: -71.059
bonds (distance) P-C4' energy: -73.898
flat angles C4'-P-C4' energy: -76.393
flat angles P-C4'-P energy: -50.670
tors. eta vs tors. theta energy: -92.931
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 175
Temperature: 0.950000
Total energy: -1018.412466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.412466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.505885 (E_RNA)
where:
Base-Base interactions energy: -679.731
where: short stacking energy: -274.305
Base-Backbone interact. energy: -2.355
local terms energy: -336.419673
where:
bonds (distance) C4'-P energy: -65.460
bonds (distance) P-C4' energy: -64.760
flat angles C4'-P-C4' energy: -76.167
flat angles P-C4'-P energy: -45.704
tors. eta vs tors. theta energy: -84.329
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 175
Temperature: 1.000000
Total energy: -947.695382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.695382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.005843 (E_RNA)
where:
Base-Base interactions energy: -612.467
where: short stacking energy: -287.999
Base-Backbone interact. energy: 0.832
local terms energy: -336.370821
where:
bonds (distance) C4'-P energy: -61.019
bonds (distance) P-C4' energy: -59.146
flat angles C4'-P-C4' energy: -69.087
flat angles P-C4'-P energy: -50.253
tors. eta vs tors. theta energy: -96.867
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 175
Temperature: 1.050000
Total energy: -905.578774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.578774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.734354 (E_RNA)
where:
Base-Base interactions energy: -589.279
where: short stacking energy: -281.626
Base-Backbone interact. energy: -0.556
local terms energy: -315.899761
where:
bonds (distance) C4'-P energy: -57.371
bonds (distance) P-C4' energy: -56.615
flat angles C4'-P-C4' energy: -72.184
flat angles P-C4'-P energy: -45.529
tors. eta vs tors. theta energy: -84.200
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 175
Temperature: 1.100000
Total energy: -676.430601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.430601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.526595 (E_RNA)
where:
Base-Base interactions energy: -401.633
where: short stacking energy: -195.881
Base-Backbone interact. energy: -1.618
local terms energy: -273.275535
where:
bonds (distance) C4'-P energy: -64.438
bonds (distance) P-C4' energy: -65.906
flat angles C4'-P-C4' energy: -59.213
flat angles P-C4'-P energy: -37.362
tors. eta vs tors. theta energy: -46.356
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 175
Temperature: 1.150000
Total energy: -614.629684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.629684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.860908 (E_RNA)
where:
Base-Base interactions energy: -356.514
where: short stacking energy: -178.284
Base-Backbone interact. energy: -0.990
local terms energy: -257.356458
where:
bonds (distance) C4'-P energy: -58.696
bonds (distance) P-C4' energy: -66.362
flat angles C4'-P-C4' energy: -63.064
flat angles P-C4'-P energy: -35.557
tors. eta vs tors. theta energy: -33.678
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 175
Temperature: 1.200000
Total energy: -546.144377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.144377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.276778 (E_RNA)
where:
Base-Base interactions energy: -305.052
where: short stacking energy: -145.021
Base-Backbone interact. energy: -1.117
local terms energy: -240.107012
where:
bonds (distance) C4'-P energy: -55.026
bonds (distance) P-C4' energy: -63.983
flat angles C4'-P-C4' energy: -57.049
flat angles P-C4'-P energy: -41.731
tors. eta vs tors. theta energy: -22.319
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 175
Temperature: 1.250000
Total energy: -533.813780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.813780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.861118 (E_RNA)
where:
Base-Base interactions energy: -306.197
where: short stacking energy: -161.778
Base-Backbone interact. energy: -1.833
local terms energy: -225.831422
where:
bonds (distance) C4'-P energy: -45.162
bonds (distance) P-C4' energy: -64.766
flat angles C4'-P-C4' energy: -55.952
flat angles P-C4'-P energy: -26.133
tors. eta vs tors. theta energy: -33.819
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 175
Temperature: 1.300000
Total energy: -443.289699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.289699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.854606 (E_RNA)
where:
Base-Base interactions energy: -251.310
where: short stacking energy: -123.461
Base-Backbone interact. energy: 1.091
local terms energy: -193.635898
where:
bonds (distance) C4'-P energy: -61.060
bonds (distance) P-C4' energy: -60.361
flat angles C4'-P-C4' energy: -48.628
flat angles P-C4'-P energy: -26.413
tors. eta vs tors. theta energy: 2.827
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -434.813597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.813597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.323727 (E_RNA)
where:
Base-Base interactions energy: -228.013
where: short stacking energy: -111.361
Base-Backbone interact. energy: -1.001
local terms energy: -206.309045
where:
bonds (distance) C4'-P energy: -59.513
bonds (distance) P-C4' energy: -48.712
flat angles C4'-P-C4' energy: -65.650
flat angles P-C4'-P energy: -29.205
tors. eta vs tors. theta energy: -3.229
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -1037.691008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.691008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.932619 (E_RNA)
where:
Base-Base interactions energy: -696.659
where: short stacking energy: -299.436
Base-Backbone interact. energy: 2.235
local terms energy: -343.508498
where:
bonds (distance) C4'-P energy: -67.753
bonds (distance) P-C4' energy: -65.662
flat angles C4'-P-C4' energy: -70.252
flat angles P-C4'-P energy: -51.410
tors. eta vs tors. theta energy: -88.431
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 176
Temperature: 0.950000
Total energy: -998.850144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.850144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.976078 (E_RNA)
where:
Base-Base interactions energy: -639.227
where: short stacking energy: -274.339
Base-Backbone interact. energy: 0.563
local terms energy: -360.312191
where:
bonds (distance) C4'-P energy: -73.611
bonds (distance) P-C4' energy: -72.296
flat angles C4'-P-C4' energy: -76.202
flat angles P-C4'-P energy: -48.944
tors. eta vs tors. theta energy: -89.260
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 176
Temperature: 1.000000
Total energy: -938.468252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.468252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.681337 (E_RNA)
where:
Base-Base interactions energy: -605.349
where: short stacking energy: -270.828
Base-Backbone interact. energy: -1.244
local terms energy: -332.088239
where:
bonds (distance) C4'-P energy: -65.171
bonds (distance) P-C4' energy: -65.810
flat angles C4'-P-C4' energy: -74.856
flat angles P-C4'-P energy: -45.503
tors. eta vs tors. theta energy: -80.749
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 176
Temperature: 1.050000
Total energy: -880.297580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.297580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.505373 (E_RNA)
where:
Base-Base interactions energy: -574.776
where: short stacking energy: -244.351
Base-Backbone interact. energy: -1.181
local terms energy: -304.548300
where:
bonds (distance) C4'-P energy: -59.700
bonds (distance) P-C4' energy: -72.692
flat angles C4'-P-C4' energy: -66.086
flat angles P-C4'-P energy: -32.459
tors. eta vs tors. theta energy: -73.611
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 176
Temperature: 1.100000
Total energy: -635.473998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.473998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.651332 (E_RNA)
where:
Base-Base interactions energy: -370.793
where: short stacking energy: -187.120
Base-Backbone interact. energy: -1.093
local terms energy: -263.765620
where:
bonds (distance) C4'-P energy: -65.634
bonds (distance) P-C4' energy: -60.032
flat angles C4'-P-C4' energy: -67.432
flat angles P-C4'-P energy: -29.128
tors. eta vs tors. theta energy: -41.539
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 176
Temperature: 1.150000
Total energy: -586.436859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.436859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.539194 (E_RNA)
where:
Base-Base interactions energy: -337.504
where: short stacking energy: -163.929
Base-Backbone interact. energy: 0.505
local terms energy: -249.539787
where:
bonds (distance) C4'-P energy: -62.301
bonds (distance) P-C4' energy: -68.958
flat angles C4'-P-C4' energy: -55.526
flat angles P-C4'-P energy: -35.400
tors. eta vs tors. theta energy: -27.356
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 176
Temperature: 1.200000
Total energy: -514.260247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.260247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.585147 (E_RNA)
where:
Base-Base interactions energy: -260.999
where: short stacking energy: -135.743
Base-Backbone interact. energy: 0.041
local terms energy: -253.628100
where:
bonds (distance) C4'-P energy: -55.568
bonds (distance) P-C4' energy: -63.227
flat angles C4'-P-C4' energy: -61.317
flat angles P-C4'-P energy: -45.756
tors. eta vs tors. theta energy: -27.761
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 176
Temperature: 1.250000
Total energy: -492.872479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.872479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.700587 (E_RNA)
where:
Base-Base interactions energy: -242.417
where: short stacking energy: -126.963
Base-Backbone interact. energy: -1.408
local terms energy: -249.875600
where:
bonds (distance) C4'-P energy: -66.499
bonds (distance) P-C4' energy: -70.889
flat angles C4'-P-C4' energy: -53.599
flat angles P-C4'-P energy: -41.545
tors. eta vs tors. theta energy: -17.343
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 176
Temperature: 1.300000
Total energy: -441.941337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.941337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.585271 (E_RNA)
where:
Base-Base interactions energy: -226.697
where: short stacking energy: -121.090
Base-Backbone interact. energy: 0.000
local terms energy: -215.888599
where:
bonds (distance) C4'-P energy: -65.084
bonds (distance) P-C4' energy: -53.412
flat angles C4'-P-C4' energy: -52.336
flat angles P-C4'-P energy: -36.013
tors. eta vs tors. theta energy: -9.044
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -433.088938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.088938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.365274 (E_RNA)
where:
Base-Base interactions energy: -220.987
where: short stacking energy: -106.923
Base-Backbone interact. energy: -0.628
local terms energy: -214.749389
where:
bonds (distance) C4'-P energy: -61.345
bonds (distance) P-C4' energy: -51.263
flat angles C4'-P-C4' energy: -56.702
flat angles P-C4'-P energy: -33.219
tors. eta vs tors. theta energy: -12.221
Dist. restrs. and SS energy: 3.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -1042.327246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.327246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.487255 (E_RNA)
where:
Base-Base interactions energy: -680.448
where: short stacking energy: -283.795
Base-Backbone interact. energy: 1.543
local terms energy: -363.582811
where:
bonds (distance) C4'-P energy: -67.215
bonds (distance) P-C4' energy: -76.111
flat angles C4'-P-C4' energy: -81.323
flat angles P-C4'-P energy: -50.073
tors. eta vs tors. theta energy: -88.860
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 177
Temperature: 0.950000
Total energy: -978.711749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.711749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.861474 (E_RNA)
where:
Base-Base interactions energy: -637.984
where: short stacking energy: -280.292
Base-Backbone interact. energy: 0.527
local terms energy: -341.404433
where:
bonds (distance) C4'-P energy: -71.320
bonds (distance) P-C4' energy: -59.311
flat angles C4'-P-C4' energy: -77.736
flat angles P-C4'-P energy: -53.191
tors. eta vs tors. theta energy: -79.847
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 177
Temperature: 1.000000
Total energy: -937.956218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.956218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.078579 (E_RNA)
where:
Base-Base interactions energy: -602.501
where: short stacking energy: -289.764
Base-Backbone interact. energy: -1.573
local terms energy: -334.004164
where:
bonds (distance) C4'-P energy: -66.734
bonds (distance) P-C4' energy: -65.068
flat angles C4'-P-C4' energy: -73.019
flat angles P-C4'-P energy: -46.516
tors. eta vs tors. theta energy: -82.667
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 177
Temperature: 1.050000
Total energy: -875.744306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.744306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.143636 (E_RNA)
where:
Base-Base interactions energy: -573.594
where: short stacking energy: -245.489
Base-Backbone interact. energy: -2.147
local terms energy: -300.402637
where:
bonds (distance) C4'-P energy: -65.838
bonds (distance) P-C4' energy: -61.460
flat angles C4'-P-C4' energy: -60.661
flat angles P-C4'-P energy: -49.608
tors. eta vs tors. theta energy: -62.835
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 177
Temperature: 1.100000
Total energy: -632.967708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.967708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.356728 (E_RNA)
where:
Base-Base interactions energy: -379.829
where: short stacking energy: -203.445
Base-Backbone interact. energy: 2.003
local terms energy: -255.531129
where:
bonds (distance) C4'-P energy: -66.246
bonds (distance) P-C4' energy: -61.731
flat angles C4'-P-C4' energy: -60.761
flat angles P-C4'-P energy: -26.336
tors. eta vs tors. theta energy: -40.456
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 177
Temperature: 1.150000
Total energy: -586.680993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.680993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.909579 (E_RNA)
where:
Base-Base interactions energy: -348.016
where: short stacking energy: -166.109
Base-Backbone interact. energy: -0.455
local terms energy: -238.438154
where:
bonds (distance) C4'-P energy: -55.218
bonds (distance) P-C4' energy: -71.654
flat angles C4'-P-C4' energy: -63.240
flat angles P-C4'-P energy: -33.881
tors. eta vs tors. theta energy: -14.445
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 177
Temperature: 1.200000
Total energy: -574.067397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.067397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.195239 (E_RNA)
where:
Base-Base interactions energy: -308.183
where: short stacking energy: -154.384
Base-Backbone interact. energy: 0.476
local terms energy: -266.487648
where:
bonds (distance) C4'-P energy: -65.369
bonds (distance) P-C4' energy: -68.621
flat angles C4'-P-C4' energy: -67.070
flat angles P-C4'-P energy: -36.018
tors. eta vs tors. theta energy: -29.409
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 177
Temperature: 1.250000
Total energy: -479.053787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.053787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.091049 (E_RNA)
where:
Base-Base interactions energy: -247.993
where: short stacking energy: -107.688
Base-Backbone interact. energy: 3.574
local terms energy: -234.672326
where:
bonds (distance) C4'-P energy: -71.783
bonds (distance) P-C4' energy: -76.153
flat angles C4'-P-C4' energy: -54.945
flat angles P-C4'-P energy: -32.144
tors. eta vs tors. theta energy: 0.353
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 177
Temperature: 1.300000
Total energy: -460.481760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.481760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.939720 (E_RNA)
where:
Base-Base interactions energy: -264.218
where: short stacking energy: -128.380
Base-Backbone interact. energy: 5.506
local terms energy: -202.227053
where:
bonds (distance) C4'-P energy: -49.310
bonds (distance) P-C4' energy: -55.662
flat angles C4'-P-C4' energy: -49.737
flat angles P-C4'-P energy: -31.677
tors. eta vs tors. theta energy: -15.840
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -434.883814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.883814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.062490 (E_RNA)
where:
Base-Base interactions energy: -237.908
where: short stacking energy: -103.045
Base-Backbone interact. energy: 1.110
local terms energy: -198.265003
where:
bonds (distance) C4'-P energy: -63.234
bonds (distance) P-C4' energy: -56.779
flat angles C4'-P-C4' energy: -50.381
flat angles P-C4'-P energy: -22.983
tors. eta vs tors. theta energy: -4.888
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -1055.260911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.260911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.443446 (E_RNA)
where:
Base-Base interactions energy: -698.652
where: short stacking energy: -294.167
Base-Backbone interact. energy: -2.052
local terms energy: -354.739016
where:
bonds (distance) C4'-P energy: -71.622
bonds (distance) P-C4' energy: -74.199
flat angles C4'-P-C4' energy: -74.169
flat angles P-C4'-P energy: -45.750
tors. eta vs tors. theta energy: -88.999
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 178
Temperature: 0.950000
Total energy: -992.034793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.034793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.258813 (E_RNA)
where:
Base-Base interactions energy: -649.803
where: short stacking energy: -289.508
Base-Backbone interact. energy: -1.501
local terms energy: -340.955443
where:
bonds (distance) C4'-P energy: -70.464
bonds (distance) P-C4' energy: -63.262
flat angles C4'-P-C4' energy: -75.926
flat angles P-C4'-P energy: -50.006
tors. eta vs tors. theta energy: -81.298
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 178
Temperature: 1.000000
Total energy: -936.934865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.934865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.182143 (E_RNA)
where:
Base-Base interactions energy: -597.176
where: short stacking energy: -276.230
Base-Backbone interact. energy: -1.142
local terms energy: -338.863579
where:
bonds (distance) C4'-P energy: -65.226
bonds (distance) P-C4' energy: -64.597
flat angles C4'-P-C4' energy: -73.480
flat angles P-C4'-P energy: -52.412
tors. eta vs tors. theta energy: -83.148
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 178
Temperature: 1.050000
Total energy: -886.719160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.719160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.861312 (E_RNA)
where:
Base-Base interactions energy: -562.784
where: short stacking energy: -257.628
Base-Backbone interact. energy: -0.472
local terms energy: -323.605349
where:
bonds (distance) C4'-P energy: -61.883
bonds (distance) P-C4' energy: -63.638
flat angles C4'-P-C4' energy: -66.416
flat angles P-C4'-P energy: -50.715
tors. eta vs tors. theta energy: -80.954
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 178
Temperature: 1.100000
Total energy: -666.211770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.211770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.455623 (E_RNA)
where:
Base-Base interactions energy: -433.027
where: short stacking energy: -208.857
Base-Backbone interact. energy: -0.599
local terms energy: -232.829724
where:
bonds (distance) C4'-P energy: -49.105
bonds (distance) P-C4' energy: -55.215
flat angles C4'-P-C4' energy: -61.632
flat angles P-C4'-P energy: -19.706
tors. eta vs tors. theta energy: -47.172
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 178
Temperature: 1.150000
Total energy: -656.676477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.676477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.730774 (E_RNA)
where:
Base-Base interactions energy: -402.350
where: short stacking energy: -179.201
Base-Backbone interact. energy: -0.621
local terms energy: -253.759258
where:
bonds (distance) C4'-P energy: -56.635
bonds (distance) P-C4' energy: -63.588
flat angles C4'-P-C4' energy: -56.287
flat angles P-C4'-P energy: -33.570
tors. eta vs tors. theta energy: -43.679
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 178
Temperature: 1.200000
Total energy: -502.040336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.040336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.455250 (E_RNA)
where:
Base-Base interactions energy: -271.783
where: short stacking energy: -137.622
Base-Backbone interact. energy: 0.866
local terms energy: -231.538086
where:
bonds (distance) C4'-P energy: -53.960
bonds (distance) P-C4' energy: -62.707
flat angles C4'-P-C4' energy: -59.662
flat angles P-C4'-P energy: -37.157
tors. eta vs tors. theta energy: -18.053
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 178
Temperature: 1.250000
Total energy: -493.854700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.854700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.086247 (E_RNA)
where:
Base-Base interactions energy: -284.182
where: short stacking energy: -119.022
Base-Backbone interact. energy: 0.636
local terms energy: -210.540427
where:
bonds (distance) C4'-P energy: -55.281
bonds (distance) P-C4' energy: -59.397
flat angles C4'-P-C4' energy: -44.124
flat angles P-C4'-P energy: -26.379
tors. eta vs tors. theta energy: -25.359
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 178
Temperature: 1.300000
Total energy: -461.431522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.431522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.481086 (E_RNA)
where:
Base-Base interactions energy: -263.266
where: short stacking energy: -114.776
Base-Backbone interact. energy: 0.337
local terms energy: -198.552481
where:
bonds (distance) C4'-P energy: -51.623
bonds (distance) P-C4' energy: -59.660
flat angles C4'-P-C4' energy: -35.316
flat angles P-C4'-P energy: -34.747
tors. eta vs tors. theta energy: -17.206
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -456.257083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.257083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.627940 (E_RNA)
where:
Base-Base interactions energy: -244.816
where: short stacking energy: -115.455
Base-Backbone interact. energy: -0.953
local terms energy: -210.859200
where:
bonds (distance) C4'-P energy: -56.410
bonds (distance) P-C4' energy: -55.661
flat angles C4'-P-C4' energy: -56.211
flat angles P-C4'-P energy: -31.486
tors. eta vs tors. theta energy: -11.090
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -1029.417084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.417084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.940353 (E_RNA)
where:
Base-Base interactions energy: -695.443
where: short stacking energy: -294.220
Base-Backbone interact. energy: -0.715
local terms energy: -333.782195
where:
bonds (distance) C4'-P energy: -68.918
bonds (distance) P-C4' energy: -64.677
flat angles C4'-P-C4' energy: -76.625
flat angles P-C4'-P energy: -39.693
tors. eta vs tors. theta energy: -83.869
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 179
Temperature: 0.950000
Total energy: -1011.680051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.680051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.845068 (E_RNA)
where:
Base-Base interactions energy: -678.771
where: short stacking energy: -293.033
Base-Backbone interact. energy: -0.847
local terms energy: -332.226999
where:
bonds (distance) C4'-P energy: -72.890
bonds (distance) P-C4' energy: -67.243
flat angles C4'-P-C4' energy: -74.878
flat angles P-C4'-P energy: -35.865
tors. eta vs tors. theta energy: -81.351
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 179
Temperature: 1.000000
Total energy: -976.989888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.989888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.145543 (E_RNA)
where:
Base-Base interactions energy: -626.521
where: short stacking energy: -309.700
Base-Backbone interact. energy: 1.511
local terms energy: -352.134736
where:
bonds (distance) C4'-P energy: -65.798
bonds (distance) P-C4' energy: -60.422
flat angles C4'-P-C4' energy: -76.139
flat angles P-C4'-P energy: -56.032
tors. eta vs tors. theta energy: -93.744
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 179
Temperature: 1.050000
Total energy: -845.822824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.822824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.873830 (E_RNA)
where:
Base-Base interactions energy: -526.029
where: short stacking energy: -260.937
Base-Backbone interact. energy: -1.421
local terms energy: -318.424756
where:
bonds (distance) C4'-P energy: -62.777
bonds (distance) P-C4' energy: -64.118
flat angles C4'-P-C4' energy: -70.780
flat angles P-C4'-P energy: -48.339
tors. eta vs tors. theta energy: -72.411
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 179
Temperature: 1.100000
Total energy: -632.812054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.812054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.286288 (E_RNA)
where:
Base-Base interactions energy: -394.455
where: short stacking energy: -177.924
Base-Backbone interact. energy: -0.132
local terms energy: -238.699301
where:
bonds (distance) C4'-P energy: -53.458
bonds (distance) P-C4' energy: -54.555
flat angles C4'-P-C4' energy: -60.201
flat angles P-C4'-P energy: -35.876
tors. eta vs tors. theta energy: -34.609
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 179
Temperature: 1.150000
Total energy: -674.228579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.228579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.895159 (E_RNA)
where:
Base-Base interactions energy: -409.416
where: short stacking energy: -172.569
Base-Backbone interact. energy: 0.770
local terms energy: -266.248849
where:
bonds (distance) C4'-P energy: -58.344
bonds (distance) P-C4' energy: -69.077
flat angles C4'-P-C4' energy: -59.035
flat angles P-C4'-P energy: -38.741
tors. eta vs tors. theta energy: -41.052
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 179
Temperature: 1.200000
Total energy: -537.307252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.307252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.435676 (E_RNA)
where:
Base-Base interactions energy: -314.870
where: short stacking energy: -165.472
Base-Backbone interact. energy: 1.374
local terms energy: -223.940372
where:
bonds (distance) C4'-P energy: -55.073
bonds (distance) P-C4' energy: -52.638
flat angles C4'-P-C4' energy: -60.904
flat angles P-C4'-P energy: -27.562
tors. eta vs tors. theta energy: -27.762
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 179
Temperature: 1.250000
Total energy: -483.010189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.010189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.386799 (E_RNA)
where:
Base-Base interactions energy: -255.660
where: short stacking energy: -125.560
Base-Backbone interact. energy: 5.305
local terms energy: -233.031284
where:
bonds (distance) C4'-P energy: -47.828
bonds (distance) P-C4' energy: -63.932
flat angles C4'-P-C4' energy: -57.048
flat angles P-C4'-P energy: -42.953
tors. eta vs tors. theta energy: -21.271
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 179
Temperature: 1.300000
Total energy: -440.707111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.707111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.171901 (E_RNA)
where:
Base-Base interactions energy: -231.454
where: short stacking energy: -132.797
Base-Backbone interact. energy: 1.089
local terms energy: -210.806609
where:
bonds (distance) C4'-P energy: -48.821
bonds (distance) P-C4' energy: -57.304
flat angles C4'-P-C4' energy: -48.769
flat angles P-C4'-P energy: -43.573
tors. eta vs tors. theta energy: -12.339
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -418.302405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.302405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.335366 (E_RNA)
where:
Base-Base interactions energy: -231.435
where: short stacking energy: -99.865
Base-Backbone interact. energy: 3.673
local terms energy: -190.573518
where:
bonds (distance) C4'-P energy: -43.452
bonds (distance) P-C4' energy: -69.127
flat angles C4'-P-C4' energy: -45.043
flat angles P-C4'-P energy: -29.850
tors. eta vs tors. theta energy: -3.101
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -1037.181163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.181163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.211442 (E_RNA)
where:
Base-Base interactions energy: -682.850
where: short stacking energy: -288.409
Base-Backbone interact. energy: -0.915
local terms energy: -353.447072
where:
bonds (distance) C4'-P energy: -72.808
bonds (distance) P-C4' energy: -71.608
flat angles C4'-P-C4' energy: -70.057
flat angles P-C4'-P energy: -50.147
tors. eta vs tors. theta energy: -88.826
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 180
Temperature: 0.950000
Total energy: -1009.960946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.960946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.003534 (E_RNA)
where:
Base-Base interactions energy: -684.486
where: short stacking energy: -305.799
Base-Backbone interact. energy: -2.748
local terms energy: -322.769055
where:
bonds (distance) C4'-P energy: -53.542
bonds (distance) P-C4' energy: -68.725
flat angles C4'-P-C4' energy: -68.890
flat angles P-C4'-P energy: -45.975
tors. eta vs tors. theta energy: -85.637
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 180
Temperature: 1.000000
Total energy: -952.069621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.069621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.174261 (E_RNA)
where:
Base-Base interactions energy: -596.866
where: short stacking energy: -259.329
Base-Backbone interact. energy: -0.854
local terms energy: -354.454117
where:
bonds (distance) C4'-P energy: -77.050
bonds (distance) P-C4' energy: -77.135
flat angles C4'-P-C4' energy: -77.488
flat angles P-C4'-P energy: -42.007
tors. eta vs tors. theta energy: -80.774
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 180
Temperature: 1.050000
Total energy: -831.572472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.572472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.764955 (E_RNA)
where:
Base-Base interactions energy: -521.318
where: short stacking energy: -239.913
Base-Backbone interact. energy: -0.611
local terms energy: -309.836612
where:
bonds (distance) C4'-P energy: -58.173
bonds (distance) P-C4' energy: -58.870
flat angles C4'-P-C4' energy: -72.389
flat angles P-C4'-P energy: -42.724
tors. eta vs tors. theta energy: -77.679
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 180
Temperature: 1.100000
Total energy: -673.345975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.345975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.176899 (E_RNA)
where:
Base-Base interactions energy: -406.948
where: short stacking energy: -173.566
Base-Backbone interact. energy: -1.746
local terms energy: -265.482644
where:
bonds (distance) C4'-P energy: -71.824
bonds (distance) P-C4' energy: -61.238
flat angles C4'-P-C4' energy: -54.734
flat angles P-C4'-P energy: -43.808
tors. eta vs tors. theta energy: -33.879
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 180
Temperature: 1.150000
Total energy: -617.739600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.739600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.909975 (E_RNA)
where:
Base-Base interactions energy: -356.257
where: short stacking energy: -180.710
Base-Backbone interact. energy: -1.538
local terms energy: -260.114414
where:
bonds (distance) C4'-P energy: -56.585
bonds (distance) P-C4' energy: -70.296
flat angles C4'-P-C4' energy: -58.231
flat angles P-C4'-P energy: -39.307
tors. eta vs tors. theta energy: -35.695
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 180
Temperature: 1.200000
Total energy: -556.097731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.097731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.574351 (E_RNA)
where:
Base-Base interactions energy: -318.533
where: short stacking energy: -165.070
Base-Backbone interact. energy: 1.673
local terms energy: -239.714989
where:
bonds (distance) C4'-P energy: -51.354
bonds (distance) P-C4' energy: -65.482
flat angles C4'-P-C4' energy: -59.731
flat angles P-C4'-P energy: -36.215
tors. eta vs tors. theta energy: -26.933
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 180
Temperature: 1.250000
Total energy: -487.461853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.461853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.796879 (E_RNA)
where:
Base-Base interactions energy: -269.522
where: short stacking energy: -129.929
Base-Backbone interact. energy: -1.842
local terms energy: -216.433042
where:
bonds (distance) C4'-P energy: -66.027
bonds (distance) P-C4' energy: -62.371
flat angles C4'-P-C4' energy: -47.722
flat angles P-C4'-P energy: -24.365
tors. eta vs tors. theta energy: -15.948
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 180
Temperature: 1.300000
Total energy: -454.334224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.334224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.270286 (E_RNA)
where:
Base-Base interactions energy: -236.079
where: short stacking energy: -114.523
Base-Backbone interact. energy: -1.442
local terms energy: -217.748925
where:
bonds (distance) C4'-P energy: -53.874
bonds (distance) P-C4' energy: -61.129
flat angles C4'-P-C4' energy: -59.832
flat angles P-C4'-P energy: -31.011
tors. eta vs tors. theta energy: -11.903
Dist. restrs. and SS energy: 0.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -421.589428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.589428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.406053 (E_RNA)
where:
Base-Base interactions energy: -231.697
where: short stacking energy: -102.782
Base-Backbone interact. energy: -1.404
local terms energy: -189.305082
where:
bonds (distance) C4'-P energy: -49.218
bonds (distance) P-C4' energy: -56.361
flat angles C4'-P-C4' energy: -49.893
flat angles P-C4'-P energy: -30.695
tors. eta vs tors. theta energy: -3.138
Dist. restrs. and SS energy: 0.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -1024.935641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.935641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.970286 (E_RNA)
where:
Base-Base interactions energy: -678.799
where: short stacking energy: -293.250
Base-Backbone interact. energy: -1.745
local terms energy: -344.426906
where:
bonds (distance) C4'-P energy: -63.930
bonds (distance) P-C4' energy: -65.129
flat angles C4'-P-C4' energy: -75.869
flat angles P-C4'-P energy: -54.818
tors. eta vs tors. theta energy: -84.682
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 181
Temperature: 0.950000
Total energy: -1023.020054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.020054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.184003 (E_RNA)
where:
Base-Base interactions energy: -671.731
where: short stacking energy: -287.441
Base-Backbone interact. energy: 0.005
local terms energy: -351.457432
where:
bonds (distance) C4'-P energy: -69.269
bonds (distance) P-C4' energy: -67.991
flat angles C4'-P-C4' energy: -74.486
flat angles P-C4'-P energy: -43.670
tors. eta vs tors. theta energy: -96.041
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 181
Temperature: 1.000000
Total energy: -935.450942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.450942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.548319 (E_RNA)
where:
Base-Base interactions energy: -587.506
where: short stacking energy: -274.620
Base-Backbone interact. energy: 2.624
local terms energy: -350.665470
where:
bonds (distance) C4'-P energy: -71.070
bonds (distance) P-C4' energy: -64.781
flat angles C4'-P-C4' energy: -72.444
flat angles P-C4'-P energy: -50.122
tors. eta vs tors. theta energy: -92.249
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 181
Temperature: 1.050000
Total energy: -881.167493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.167493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.690674 (E_RNA)
where:
Base-Base interactions energy: -603.435
where: short stacking energy: -280.906
Base-Backbone interact. energy: -0.338
local terms energy: -277.916939
where:
bonds (distance) C4'-P energy: -47.181
bonds (distance) P-C4' energy: -55.317
flat angles C4'-P-C4' energy: -63.114
flat angles P-C4'-P energy: -41.075
tors. eta vs tors. theta energy: -71.230
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 181
Temperature: 1.100000
Total energy: -726.231519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.231519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.907426 (E_RNA)
where:
Base-Base interactions energy: -442.690
where: short stacking energy: -200.247
Base-Backbone interact. energy: -2.301
local terms energy: -281.916489
where:
bonds (distance) C4'-P energy: -61.475
bonds (distance) P-C4' energy: -68.642
flat angles C4'-P-C4' energy: -61.021
flat angles P-C4'-P energy: -42.745
tors. eta vs tors. theta energy: -48.033
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 181
Temperature: 1.150000
Total energy: -606.151941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.151941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.490504 (E_RNA)
where:
Base-Base interactions energy: -336.001
where: short stacking energy: -185.528
Base-Backbone interact. energy: -0.807
local terms energy: -269.682251
where:
bonds (distance) C4'-P energy: -51.595
bonds (distance) P-C4' energy: -71.666
flat angles C4'-P-C4' energy: -60.735
flat angles P-C4'-P energy: -40.558
tors. eta vs tors. theta energy: -45.127
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 181
Temperature: 1.200000
Total energy: -591.906352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.906352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.015994 (E_RNA)
where:
Base-Base interactions energy: -323.307
where: short stacking energy: -169.798
Base-Backbone interact. energy: -1.224
local terms energy: -267.485343
where:
bonds (distance) C4'-P energy: -76.090
bonds (distance) P-C4' energy: -57.987
flat angles C4'-P-C4' energy: -60.605
flat angles P-C4'-P energy: -38.077
tors. eta vs tors. theta energy: -34.725
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 181
Temperature: 1.250000
Total energy: -469.012826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.012826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.196510 (E_RNA)
where:
Base-Base interactions energy: -252.416
where: short stacking energy: -124.639
Base-Backbone interact. energy: -0.374
local terms energy: -216.406583
where:
bonds (distance) C4'-P energy: -62.802
bonds (distance) P-C4' energy: -63.131
flat angles C4'-P-C4' energy: -51.455
flat angles P-C4'-P energy: -32.078
tors. eta vs tors. theta energy: -6.940
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 181
Temperature: 1.300000
Total energy: -464.241337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.241337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.645828 (E_RNA)
where:
Base-Base interactions energy: -254.196
where: short stacking energy: -111.065
Base-Backbone interact. energy: -0.088
local terms energy: -210.362468
where:
bonds (distance) C4'-P energy: -59.429
bonds (distance) P-C4' energy: -58.735
flat angles C4'-P-C4' energy: -48.626
flat angles P-C4'-P energy: -36.648
tors. eta vs tors. theta energy: -6.924
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -425.671969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.671969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.232996 (E_RNA)
where:
Base-Base interactions energy: -233.336
where: short stacking energy: -121.322
Base-Backbone interact. energy: -0.857
local terms energy: -193.039594
where:
bonds (distance) C4'-P energy: -54.824
bonds (distance) P-C4' energy: -60.298
flat angles C4'-P-C4' energy: -29.839
flat angles P-C4'-P energy: -36.959
tors. eta vs tors. theta energy: -11.120
Dist. restrs. and SS energy: 1.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -1037.625309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.625309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.804523 (E_RNA)
where:
Base-Base interactions energy: -696.027
where: short stacking energy: -317.098
Base-Backbone interact. energy: -0.915
local terms energy: -340.863407
where:
bonds (distance) C4'-P energy: -60.726
bonds (distance) P-C4' energy: -68.407
flat angles C4'-P-C4' energy: -68.079
flat angles P-C4'-P energy: -44.929
tors. eta vs tors. theta energy: -98.723
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 182
Temperature: 0.950000
Total energy: -995.099344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.099344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.351159 (E_RNA)
where:
Base-Base interactions energy: -682.245
where: short stacking energy: -288.876
Base-Backbone interact. energy: -0.045
local terms energy: -313.060865
where:
bonds (distance) C4'-P energy: -57.438
bonds (distance) P-C4' energy: -61.125
flat angles C4'-P-C4' energy: -76.730
flat angles P-C4'-P energy: -43.062
tors. eta vs tors. theta energy: -74.706
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 182
Temperature: 1.000000
Total energy: -918.811018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.811018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.954532 (E_RNA)
where:
Base-Base interactions energy: -588.073
where: short stacking energy: -263.188
Base-Backbone interact. energy: -2.406
local terms energy: -328.475325
where:
bonds (distance) C4'-P energy: -67.889
bonds (distance) P-C4' energy: -72.914
flat angles C4'-P-C4' energy: -65.978
flat angles P-C4'-P energy: -42.623
tors. eta vs tors. theta energy: -79.072
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 182
Temperature: 1.050000
Total energy: -881.538073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.538073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.172295 (E_RNA)
where:
Base-Base interactions energy: -565.032
where: short stacking energy: -266.565
Base-Backbone interact. energy: -2.177
local terms energy: -314.963856
where:
bonds (distance) C4'-P energy: -66.477
bonds (distance) P-C4' energy: -64.506
flat angles C4'-P-C4' energy: -71.365
flat angles P-C4'-P energy: -44.046
tors. eta vs tors. theta energy: -68.571
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 182
Temperature: 1.100000
Total energy: -632.298349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.298349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.563234 (E_RNA)
where:
Base-Base interactions energy: -374.091
where: short stacking energy: -179.983
Base-Backbone interact. energy: 0.936
local terms energy: -259.408099
where:
bonds (distance) C4'-P energy: -57.845
bonds (distance) P-C4' energy: -61.874
flat angles C4'-P-C4' energy: -61.638
flat angles P-C4'-P energy: -44.476
tors. eta vs tors. theta energy: -33.576
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 182
Temperature: 1.150000
Total energy: -609.868738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.868738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.437871 (E_RNA)
where:
Base-Base interactions energy: -355.772
where: short stacking energy: -158.960
Base-Backbone interact. energy: -0.245
local terms energy: -254.421600
where:
bonds (distance) C4'-P energy: -63.112
bonds (distance) P-C4' energy: -65.541
flat angles C4'-P-C4' energy: -68.298
flat angles P-C4'-P energy: -38.061
tors. eta vs tors. theta energy: -19.409
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 182
Temperature: 1.200000
Total energy: -558.084546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.084546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.507232 (E_RNA)
where:
Base-Base interactions energy: -310.642
where: short stacking energy: -138.831
Base-Backbone interact. energy: -1.782
local terms energy: -246.083228
where:
bonds (distance) C4'-P energy: -64.819
bonds (distance) P-C4' energy: -64.133
flat angles C4'-P-C4' energy: -54.292
flat angles P-C4'-P energy: -43.576
tors. eta vs tors. theta energy: -19.263
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 182
Temperature: 1.250000
Total energy: -474.237537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.237537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.390147 (E_RNA)
where:
Base-Base interactions energy: -238.321
where: short stacking energy: -124.105
Base-Backbone interact. energy: -2.268
local terms energy: -234.801687
where:
bonds (distance) C4'-P energy: -54.993
bonds (distance) P-C4' energy: -49.502
flat angles C4'-P-C4' energy: -65.427
flat angles P-C4'-P energy: -41.556
tors. eta vs tors. theta energy: -23.324
Dist. restrs. and SS energy: 1.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 182
Temperature: 1.300000
Total energy: -456.707563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.707563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.609041 (E_RNA)
where:
Base-Base interactions energy: -238.248
where: short stacking energy: -122.974
Base-Backbone interact. energy: -0.985
local terms energy: -218.375999
where:
bonds (distance) C4'-P energy: -45.091
bonds (distance) P-C4' energy: -58.198
flat angles C4'-P-C4' energy: -63.304
flat angles P-C4'-P energy: -33.783
tors. eta vs tors. theta energy: -17.999
Dist. restrs. and SS energy: 0.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -440.915730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.915730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.389511 (E_RNA)
where:
Base-Base interactions energy: -225.162
where: short stacking energy: -125.147
Base-Backbone interact. energy: 0.250
local terms energy: -216.477317
where:
bonds (distance) C4'-P energy: -52.157
bonds (distance) P-C4' energy: -48.251
flat angles C4'-P-C4' energy: -50.953
flat angles P-C4'-P energy: -39.511
tors. eta vs tors. theta energy: -25.604
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -1057.994049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.994049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.371507 (E_RNA)
where:
Base-Base interactions energy: -693.405
where: short stacking energy: -303.625
Base-Backbone interact. energy: 0.093
local terms energy: -365.058598
where:
bonds (distance) C4'-P energy: -74.367
bonds (distance) P-C4' energy: -66.174
flat angles C4'-P-C4' energy: -77.679
flat angles P-C4'-P energy: -50.964
tors. eta vs tors. theta energy: -95.875
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 183
Temperature: 0.950000
Total energy: -1023.657623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.657623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.807237 (E_RNA)
where:
Base-Base interactions energy: -694.182
where: short stacking energy: -289.335
Base-Backbone interact. energy: -2.249
local terms energy: -327.376372
where:
bonds (distance) C4'-P energy: -68.003
bonds (distance) P-C4' energy: -61.112
flat angles C4'-P-C4' energy: -76.551
flat angles P-C4'-P energy: -36.959
tors. eta vs tors. theta energy: -84.752
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 183
Temperature: 1.000000
Total energy: -918.804665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.804665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.958994 (E_RNA)
where:
Base-Base interactions energy: -589.633
where: short stacking energy: -274.597
Base-Backbone interact. energy: -1.880
local terms energy: -327.446423
where:
bonds (distance) C4'-P energy: -63.827
bonds (distance) P-C4' energy: -72.440
flat angles C4'-P-C4' energy: -69.818
flat angles P-C4'-P energy: -39.574
tors. eta vs tors. theta energy: -81.787
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 183
Temperature: 1.050000
Total energy: -858.624097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.624097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.164229 (E_RNA)
where:
Base-Base interactions energy: -542.965
where: short stacking energy: -243.040
Base-Backbone interact. energy: -0.699
local terms energy: -315.500725
where:
bonds (distance) C4'-P energy: -59.401
bonds (distance) P-C4' energy: -71.308
flat angles C4'-P-C4' energy: -71.025
flat angles P-C4'-P energy: -45.820
tors. eta vs tors. theta energy: -67.947
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 183
Temperature: 1.100000
Total energy: -670.052047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.052047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.162646 (E_RNA)
where:
Base-Base interactions energy: -395.995
where: short stacking energy: -187.710
Base-Backbone interact. energy: -2.526
local terms energy: -271.641661
where:
bonds (distance) C4'-P energy: -56.015
bonds (distance) P-C4' energy: -64.844
flat angles C4'-P-C4' energy: -66.173
flat angles P-C4'-P energy: -37.144
tors. eta vs tors. theta energy: -47.465
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 183
Temperature: 1.150000
Total energy: -596.030432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.030432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.345497 (E_RNA)
where:
Base-Base interactions energy: -330.973
where: short stacking energy: -162.630
Base-Backbone interact. energy: -0.728
local terms energy: -264.644005
where:
bonds (distance) C4'-P energy: -61.584
bonds (distance) P-C4' energy: -77.171
flat angles C4'-P-C4' energy: -59.419
flat angles P-C4'-P energy: -38.071
tors. eta vs tors. theta energy: -28.399
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 183
Temperature: 1.200000
Total energy: -534.072587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.072587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.350661 (E_RNA)
where:
Base-Base interactions energy: -295.014
where: short stacking energy: -121.320
Base-Backbone interact. energy: 3.135
local terms energy: -242.471217
where:
bonds (distance) C4'-P energy: -60.215
bonds (distance) P-C4' energy: -72.996
flat angles C4'-P-C4' energy: -57.988
flat angles P-C4'-P energy: -36.406
tors. eta vs tors. theta energy: -14.866
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 183
Temperature: 1.250000
Total energy: -489.164704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.164704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.655861 (E_RNA)
where:
Base-Base interactions energy: -261.107
where: short stacking energy: -135.471
Base-Backbone interact. energy: -5.316
local terms energy: -223.233062
where:
bonds (distance) C4'-P energy: -61.312
bonds (distance) P-C4' energy: -70.966
flat angles C4'-P-C4' energy: -44.119
flat angles P-C4'-P energy: -25.388
tors. eta vs tors. theta energy: -21.447
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 183
Temperature: 1.300000
Total energy: -498.740180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.740180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.228758 (E_RNA)
where:
Base-Base interactions energy: -269.047
where: short stacking energy: -109.331
Base-Backbone interact. energy: -0.121
local terms energy: -230.060548
where:
bonds (distance) C4'-P energy: -55.254
bonds (distance) P-C4' energy: -57.376
flat angles C4'-P-C4' energy: -51.135
flat angles P-C4'-P energy: -46.657
tors. eta vs tors. theta energy: -19.638
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -433.731978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.731978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.218940 (E_RNA)
where:
Base-Base interactions energy: -228.934
where: short stacking energy: -105.437
Base-Backbone interact. energy: 0.519
local terms energy: -205.803065
where:
bonds (distance) C4'-P energy: -64.404
bonds (distance) P-C4' energy: -64.997
flat angles C4'-P-C4' energy: -48.510
flat angles P-C4'-P energy: -26.344
tors. eta vs tors. theta energy: -1.547
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -1043.798155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.798155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.124064 (E_RNA)
where:
Base-Base interactions energy: -690.532
where: short stacking energy: -309.146
Base-Backbone interact. energy: -1.947
local terms energy: -351.644919
where:
bonds (distance) C4'-P energy: -54.284
bonds (distance) P-C4' energy: -75.974
flat angles C4'-P-C4' energy: -72.762
flat angles P-C4'-P energy: -57.935
tors. eta vs tors. theta energy: -90.690
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 184
Temperature: 0.950000
Total energy: -1013.052148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.052148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.150072 (E_RNA)
where:
Base-Base interactions energy: -689.036
where: short stacking energy: -279.389
Base-Backbone interact. energy: 3.648
local terms energy: -327.762194
where:
bonds (distance) C4'-P energy: -59.628
bonds (distance) P-C4' energy: -72.017
flat angles C4'-P-C4' energy: -64.711
flat angles P-C4'-P energy: -49.929
tors. eta vs tors. theta energy: -81.476
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 184
Temperature: 1.000000
Total energy: -918.334982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.334982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.713689 (E_RNA)
where:
Base-Base interactions energy: -574.342
where: short stacking energy: -262.909
Base-Backbone interact. energy: 1.326
local terms energy: -345.697626
where:
bonds (distance) C4'-P energy: -69.624
bonds (distance) P-C4' energy: -70.399
flat angles C4'-P-C4' energy: -76.774
flat angles P-C4'-P energy: -53.228
tors. eta vs tors. theta energy: -75.673
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 184
Temperature: 1.050000
Total energy: -876.760719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.760719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.229566 (E_RNA)
where:
Base-Base interactions energy: -563.270
where: short stacking energy: -252.905
Base-Backbone interact. energy: -1.084
local terms energy: -312.875517
where:
bonds (distance) C4'-P energy: -66.703
bonds (distance) P-C4' energy: -60.204
flat angles C4'-P-C4' energy: -70.555
flat angles P-C4'-P energy: -40.799
tors. eta vs tors. theta energy: -74.615
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 184
Temperature: 1.100000
Total energy: -698.210047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.210047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.411787 (E_RNA)
where:
Base-Base interactions energy: -400.249
where: short stacking energy: -201.795
Base-Backbone interact. energy: -2.784
local terms energy: -295.378480
where:
bonds (distance) C4'-P energy: -67.837
bonds (distance) P-C4' energy: -65.971
flat angles C4'-P-C4' energy: -65.688
flat angles P-C4'-P energy: -44.596
tors. eta vs tors. theta energy: -51.287
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 184
Temperature: 1.150000
Total energy: -633.937282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.937282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.218723 (E_RNA)
where:
Base-Base interactions energy: -377.893
where: short stacking energy: -162.549
Base-Backbone interact. energy: -0.617
local terms energy: -255.709064
where:
bonds (distance) C4'-P energy: -57.672
bonds (distance) P-C4' energy: -67.647
flat angles C4'-P-C4' energy: -72.163
flat angles P-C4'-P energy: -29.069
tors. eta vs tors. theta energy: -29.158
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 184
Temperature: 1.200000
Total energy: -528.095094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.095094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.646006 (E_RNA)
where:
Base-Base interactions energy: -296.528
where: short stacking energy: -149.603
Base-Backbone interact. energy: 2.861
local terms energy: -234.978438
where:
bonds (distance) C4'-P energy: -54.718
bonds (distance) P-C4' energy: -58.204
flat angles C4'-P-C4' energy: -65.115
flat angles P-C4'-P energy: -31.750
tors. eta vs tors. theta energy: -25.191
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 184
Temperature: 1.250000
Total energy: -503.241688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.241688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.738958 (E_RNA)
where:
Base-Base interactions energy: -275.347
where: short stacking energy: -124.911
Base-Backbone interact. energy: -1.632
local terms energy: -226.760350
where:
bonds (distance) C4'-P energy: -67.368
bonds (distance) P-C4' energy: -63.245
flat angles C4'-P-C4' energy: -56.468
flat angles P-C4'-P energy: -24.965
tors. eta vs tors. theta energy: -14.715
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 184
Temperature: 1.300000
Total energy: -471.586098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.586098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.894723 (E_RNA)
where:
Base-Base interactions energy: -252.405
where: short stacking energy: -116.262
Base-Backbone interact. energy: -1.340
local terms energy: -218.150390
where:
bonds (distance) C4'-P energy: -46.847
bonds (distance) P-C4' energy: -62.829
flat angles C4'-P-C4' energy: -51.413
flat angles P-C4'-P energy: -41.101
tors. eta vs tors. theta energy: -15.961
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -432.313872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.313872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.993716 (E_RNA)
where:
Base-Base interactions energy: -229.412
where: short stacking energy: -104.953
Base-Backbone interact. energy: -0.899
local terms energy: -202.682874
where:
bonds (distance) C4'-P energy: -50.783
bonds (distance) P-C4' energy: -61.967
flat angles C4'-P-C4' energy: -53.317
flat angles P-C4'-P energy: -26.783
tors. eta vs tors. theta energy: -9.833
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -1027.593502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.593502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.062242 (E_RNA)
where:
Base-Base interactions energy: -663.732
where: short stacking energy: -306.880
Base-Backbone interact. energy: -0.739
local terms energy: -363.591191
where:
bonds (distance) C4'-P energy: -68.559
bonds (distance) P-C4' energy: -77.972
flat angles C4'-P-C4' energy: -73.775
flat angles P-C4'-P energy: -41.525
tors. eta vs tors. theta energy: -101.760
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 185
Temperature: 0.950000
Total energy: -1014.726395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.726395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.798346 (E_RNA)
where:
Base-Base interactions energy: -681.379
where: short stacking energy: -277.693
Base-Backbone interact. energy: -0.248
local terms energy: -333.170659
where:
bonds (distance) C4'-P energy: -59.071
bonds (distance) P-C4' energy: -63.325
flat angles C4'-P-C4' energy: -81.099
flat angles P-C4'-P energy: -49.280
tors. eta vs tors. theta energy: -80.396
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 185
Temperature: 1.000000
Total energy: -932.028464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.028464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.680888 (E_RNA)
where:
Base-Base interactions energy: -610.600
where: short stacking energy: -283.998
Base-Backbone interact. energy: -0.661
local terms energy: -321.419387
where:
bonds (distance) C4'-P energy: -66.008
bonds (distance) P-C4' energy: -61.023
flat angles C4'-P-C4' energy: -67.343
flat angles P-C4'-P energy: -42.535
tors. eta vs tors. theta energy: -84.511
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 185
Temperature: 1.050000
Total energy: -846.245880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.245880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.801338 (E_RNA)
where:
Base-Base interactions energy: -545.483
where: short stacking energy: -250.944
Base-Backbone interact. energy: -0.146
local terms energy: -301.172913
where:
bonds (distance) C4'-P energy: -59.602
bonds (distance) P-C4' energy: -61.645
flat angles C4'-P-C4' energy: -67.308
flat angles P-C4'-P energy: -42.953
tors. eta vs tors. theta energy: -69.665
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 185
Temperature: 1.100000
Total energy: -668.391430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.391430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.745934 (E_RNA)
where:
Base-Base interactions energy: -411.916
where: short stacking energy: -192.478
Base-Backbone interact. energy: 1.001
local terms energy: -257.830583
where:
bonds (distance) C4'-P energy: -47.597
bonds (distance) P-C4' energy: -56.600
flat angles C4'-P-C4' energy: -60.314
flat angles P-C4'-P energy: -41.533
tors. eta vs tors. theta energy: -51.786
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 185
Temperature: 1.150000
Total energy: -614.157175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.157175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.286186 (E_RNA)
where:
Base-Base interactions energy: -350.706
where: short stacking energy: -165.211
Base-Backbone interact. energy: -0.439
local terms energy: -263.141206
where:
bonds (distance) C4'-P energy: -53.612
bonds (distance) P-C4' energy: -70.034
flat angles C4'-P-C4' energy: -66.496
flat angles P-C4'-P energy: -40.852
tors. eta vs tors. theta energy: -32.147
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 185
Temperature: 1.200000
Total energy: -544.882439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.882439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.111345 (E_RNA)
where:
Base-Base interactions energy: -291.088
where: short stacking energy: -148.757
Base-Backbone interact. energy: -0.086
local terms energy: -253.937527
where:
bonds (distance) C4'-P energy: -69.289
bonds (distance) P-C4' energy: -45.278
flat angles C4'-P-C4' energy: -71.112
flat angles P-C4'-P energy: -44.690
tors. eta vs tors. theta energy: -23.569
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 185
Temperature: 1.250000
Total energy: -522.841944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.841944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.327710 (E_RNA)
where:
Base-Base interactions energy: -281.821
where: short stacking energy: -163.380
Base-Backbone interact. energy: 0.523
local terms energy: -242.029914
where:
bonds (distance) C4'-P energy: -48.940
bonds (distance) P-C4' energy: -69.561
flat angles C4'-P-C4' energy: -60.658
flat angles P-C4'-P energy: -38.347
tors. eta vs tors. theta energy: -24.524
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 185
Temperature: 1.300000
Total energy: -492.835177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.835177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.071303 (E_RNA)
where:
Base-Base interactions energy: -269.797
where: short stacking energy: -130.564
Base-Backbone interact. energy: 0.688
local terms energy: -223.962152
where:
bonds (distance) C4'-P energy: -60.403
bonds (distance) P-C4' energy: -53.622
flat angles C4'-P-C4' energy: -63.113
flat angles P-C4'-P energy: -30.992
tors. eta vs tors. theta energy: -15.832
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -447.264865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.264865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.306316 (E_RNA)
where:
Base-Base interactions energy: -231.777
where: short stacking energy: -102.186
Base-Backbone interact. energy: -2.556
local terms energy: -212.973055
where:
bonds (distance) C4'-P energy: -62.837
bonds (distance) P-C4' energy: -62.370
flat angles C4'-P-C4' energy: -54.646
flat angles P-C4'-P energy: -32.057
tors. eta vs tors. theta energy: -1.064
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -1039.665156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.665156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.317274 (E_RNA)
where:
Base-Base interactions energy: -671.428
where: short stacking energy: -305.192
Base-Backbone interact. energy: -1.433
local terms energy: -367.455654
where:
bonds (distance) C4'-P energy: -69.167
bonds (distance) P-C4' energy: -78.251
flat angles C4'-P-C4' energy: -75.348
flat angles P-C4'-P energy: -41.921
tors. eta vs tors. theta energy: -102.768
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 186
Temperature: 0.950000
Total energy: -1019.636867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.636867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.095633 (E_RNA)
where:
Base-Base interactions energy: -668.744
where: short stacking energy: -283.544
Base-Backbone interact. energy: 2.653
local terms energy: -354.004672
where:
bonds (distance) C4'-P energy: -70.692
bonds (distance) P-C4' energy: -79.920
flat angles C4'-P-C4' energy: -64.260
flat angles P-C4'-P energy: -47.376
tors. eta vs tors. theta energy: -91.757
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 186
Temperature: 1.000000
Total energy: -943.031705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.031705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.053566 (E_RNA)
where:
Base-Base interactions energy: -603.769
where: short stacking energy: -289.186
Base-Backbone interact. energy: -1.248
local terms energy: -338.036142
where:
bonds (distance) C4'-P energy: -66.204
bonds (distance) P-C4' energy: -66.392
flat angles C4'-P-C4' energy: -75.183
flat angles P-C4'-P energy: -42.907
tors. eta vs tors. theta energy: -87.349
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 186
Temperature: 1.050000
Total energy: -864.209655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.209655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.473626 (E_RNA)
where:
Base-Base interactions energy: -552.402
where: short stacking energy: -249.092
Base-Backbone interact. energy: -1.840
local terms energy: -310.231318
where:
bonds (distance) C4'-P energy: -49.933
bonds (distance) P-C4' energy: -70.981
flat angles C4'-P-C4' energy: -68.150
flat angles P-C4'-P energy: -45.615
tors. eta vs tors. theta energy: -75.553
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 186
Temperature: 1.100000
Total energy: -634.691192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.691192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.116520 (E_RNA)
where:
Base-Base interactions energy: -367.196
where: short stacking energy: -183.102
Base-Backbone interact. energy: -1.535
local terms energy: -266.385811
where:
bonds (distance) C4'-P energy: -59.130
bonds (distance) P-C4' energy: -61.065
flat angles C4'-P-C4' energy: -52.268
flat angles P-C4'-P energy: -46.529
tors. eta vs tors. theta energy: -47.393
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 186
Temperature: 1.150000
Total energy: -626.840485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.840485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.596240 (E_RNA)
where:
Base-Base interactions energy: -357.603
where: short stacking energy: -176.443
Base-Backbone interact. energy: -0.543
local terms energy: -269.450248
where:
bonds (distance) C4'-P energy: -70.392
bonds (distance) P-C4' energy: -59.997
flat angles C4'-P-C4' energy: -60.168
flat angles P-C4'-P energy: -33.213
tors. eta vs tors. theta energy: -45.680
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 186
Temperature: 1.200000
Total energy: -520.806307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.806307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.001305 (E_RNA)
where:
Base-Base interactions energy: -274.098
where: short stacking energy: -136.736
Base-Backbone interact. energy: -1.160
local terms energy: -245.743032
where:
bonds (distance) C4'-P energy: -62.408
bonds (distance) P-C4' energy: -78.573
flat angles C4'-P-C4' energy: -48.186
flat angles P-C4'-P energy: -36.392
tors. eta vs tors. theta energy: -20.184
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 186
Temperature: 1.250000
Total energy: -491.788285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.788285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.906121 (E_RNA)
where:
Base-Base interactions energy: -247.190
where: short stacking energy: -111.984
Base-Backbone interact. energy: 3.487
local terms energy: -248.202440
where:
bonds (distance) C4'-P energy: -70.149
bonds (distance) P-C4' energy: -60.167
flat angles C4'-P-C4' energy: -55.952
flat angles P-C4'-P energy: -37.187
tors. eta vs tors. theta energy: -24.747
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 186
Temperature: 1.300000
Total energy: -493.741870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.741870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.008929 (E_RNA)
where:
Base-Base interactions energy: -267.216
where: short stacking energy: -115.547
Base-Backbone interact. energy: -0.865
local terms energy: -225.927364
where:
bonds (distance) C4'-P energy: -59.195
bonds (distance) P-C4' energy: -53.597
flat angles C4'-P-C4' energy: -66.692
flat angles P-C4'-P energy: -41.976
tors. eta vs tors. theta energy: -4.467
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -434.456005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.456005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.616378 (E_RNA)
where:
Base-Base interactions energy: -224.221
where: short stacking energy: -105.132
Base-Backbone interact. energy: 2.679
local terms energy: -213.073931
where:
bonds (distance) C4'-P energy: -51.160
bonds (distance) P-C4' energy: -65.623
flat angles C4'-P-C4' energy: -57.819
flat angles P-C4'-P energy: -31.800
tors. eta vs tors. theta energy: -6.672
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -1061.044503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.044503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.254976 (E_RNA)
where:
Base-Base interactions energy: -695.828
where: short stacking energy: -334.237
Base-Backbone interact. energy: -0.802
local terms energy: -364.624861
where:
bonds (distance) C4'-P energy: -70.779
bonds (distance) P-C4' energy: -68.659
flat angles C4'-P-C4' energy: -77.933
flat angles P-C4'-P energy: -51.881
tors. eta vs tors. theta energy: -95.372
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 187
Temperature: 0.950000
Total energy: -980.009356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.009356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.338034 (E_RNA)
where:
Base-Base interactions energy: -625.448
where: short stacking energy: -303.048
Base-Backbone interact. energy: -1.661
local terms energy: -353.228920
where:
bonds (distance) C4'-P energy: -56.191
bonds (distance) P-C4' energy: -68.611
flat angles C4'-P-C4' energy: -74.067
flat angles P-C4'-P energy: -60.341
tors. eta vs tors. theta energy: -94.019
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 187
Temperature: 1.000000
Total energy: -967.738400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.738400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.779704 (E_RNA)
where:
Base-Base interactions energy: -644.913
where: short stacking energy: -260.425
Base-Backbone interact. energy: 0.232
local terms energy: -323.098600
where:
bonds (distance) C4'-P energy: -68.192
bonds (distance) P-C4' energy: -69.781
flat angles C4'-P-C4' energy: -63.903
flat angles P-C4'-P energy: -38.487
tors. eta vs tors. theta energy: -82.737
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 187
Temperature: 1.050000
Total energy: -899.035045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.035045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.228365 (E_RNA)
where:
Base-Base interactions energy: -550.592
where: short stacking energy: -251.186
Base-Backbone interact. energy: -1.821
local terms energy: -346.815186
where:
bonds (distance) C4'-P energy: -66.898
bonds (distance) P-C4' energy: -74.218
flat angles C4'-P-C4' energy: -74.713
flat angles P-C4'-P energy: -51.430
tors. eta vs tors. theta energy: -79.557
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 187
Temperature: 1.100000
Total energy: -634.091152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.091152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.328229 (E_RNA)
where:
Base-Base interactions energy: -374.803
where: short stacking energy: -191.574
Base-Backbone interact. energy: 1.223
local terms energy: -260.748226
where:
bonds (distance) C4'-P energy: -59.749
bonds (distance) P-C4' energy: -69.379
flat angles C4'-P-C4' energy: -64.328
flat angles P-C4'-P energy: -42.270
tors. eta vs tors. theta energy: -25.023
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 187
Temperature: 1.150000
Total energy: -593.515285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.515285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.131543 (E_RNA)
where:
Base-Base interactions energy: -346.672
where: short stacking energy: -170.546
Base-Backbone interact. energy: 0.488
local terms energy: -247.947601
where:
bonds (distance) C4'-P energy: -60.111
bonds (distance) P-C4' energy: -65.044
flat angles C4'-P-C4' energy: -52.210
flat angles P-C4'-P energy: -38.600
tors. eta vs tors. theta energy: -31.982
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 187
Temperature: 1.200000
Total energy: -555.499448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.499448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.613745 (E_RNA)
where:
Base-Base interactions energy: -312.392
where: short stacking energy: -158.146
Base-Backbone interact. energy: 0.167
local terms energy: -243.388562
where:
bonds (distance) C4'-P energy: -61.779
bonds (distance) P-C4' energy: -54.994
flat angles C4'-P-C4' energy: -54.819
flat angles P-C4'-P energy: -32.325
tors. eta vs tors. theta energy: -39.472
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 187
Temperature: 1.250000
Total energy: -485.458428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.458428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.612289 (E_RNA)
where:
Base-Base interactions energy: -273.704
where: short stacking energy: -120.166
Base-Backbone interact. energy: -1.597
local terms energy: -210.311276
where:
bonds (distance) C4'-P energy: -55.410
bonds (distance) P-C4' energy: -57.096
flat angles C4'-P-C4' energy: -55.895
flat angles P-C4'-P energy: -29.762
tors. eta vs tors. theta energy: -12.148
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 187
Temperature: 1.300000
Total energy: -473.250932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.250932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.281458 (E_RNA)
where:
Base-Base interactions energy: -290.724
where: short stacking energy: -138.453
Base-Backbone interact. energy: -1.589
local terms energy: -180.969117
where:
bonds (distance) C4'-P energy: -46.216
bonds (distance) P-C4' energy: -58.223
flat angles C4'-P-C4' energy: -30.116
flat angles P-C4'-P energy: -29.586
tors. eta vs tors. theta energy: -16.828
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -428.536731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.536731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.848655 (E_RNA)
where:
Base-Base interactions energy: -227.842
where: short stacking energy: -120.481
Base-Backbone interact. energy: 2.967
local terms energy: -203.974088
where:
bonds (distance) C4'-P energy: -48.113
bonds (distance) P-C4' energy: -58.981
flat angles C4'-P-C4' energy: -48.769
flat angles P-C4'-P energy: -41.542
tors. eta vs tors. theta energy: -6.569
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -1025.218295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.218295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.543204 (E_RNA)
where:
Base-Base interactions energy: -677.473
where: short stacking energy: -304.061
Base-Backbone interact. energy: -1.655
local terms energy: -346.415302
where:
bonds (distance) C4'-P energy: -68.143
bonds (distance) P-C4' energy: -68.014
flat angles C4'-P-C4' energy: -69.138
flat angles P-C4'-P energy: -51.956
tors. eta vs tors. theta energy: -89.164
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 188
Temperature: 0.950000
Total energy: -975.521547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.521547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.571962 (E_RNA)
where:
Base-Base interactions energy: -639.656
where: short stacking energy: -287.719
Base-Backbone interact. energy: 2.265
local terms energy: -338.180862
where:
bonds (distance) C4'-P energy: -65.835
bonds (distance) P-C4' energy: -67.351
flat angles C4'-P-C4' energy: -77.616
flat angles P-C4'-P energy: -41.423
tors. eta vs tors. theta energy: -85.956
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 188
Temperature: 1.000000
Total energy: -987.219146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.219146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.426986 (E_RNA)
where:
Base-Base interactions energy: -614.971
where: short stacking energy: -278.595
Base-Backbone interact. energy: -1.711
local terms energy: -370.744975
where:
bonds (distance) C4'-P energy: -71.467
bonds (distance) P-C4' energy: -74.705
flat angles C4'-P-C4' energy: -75.265
flat angles P-C4'-P energy: -56.519
tors. eta vs tors. theta energy: -92.790
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 188
Temperature: 1.050000
Total energy: -879.776372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.776372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.183200 (E_RNA)
where:
Base-Base interactions energy: -577.541
where: short stacking energy: -253.431
Base-Backbone interact. energy: 0.490
local terms energy: -303.132882
where:
bonds (distance) C4'-P energy: -73.272
bonds (distance) P-C4' energy: -60.568
flat angles C4'-P-C4' energy: -65.945
flat angles P-C4'-P energy: -39.061
tors. eta vs tors. theta energy: -64.286
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 188
Temperature: 1.100000
Total energy: -632.381029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.381029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.547750 (E_RNA)
where:
Base-Base interactions energy: -361.126
where: short stacking energy: -178.120
Base-Backbone interact. energy: 2.025
local terms energy: -273.446997
where:
bonds (distance) C4'-P energy: -60.631
bonds (distance) P-C4' energy: -60.936
flat angles C4'-P-C4' energy: -68.704
flat angles P-C4'-P energy: -41.462
tors. eta vs tors. theta energy: -41.714
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 188
Temperature: 1.150000
Total energy: -560.919260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.919260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.478101 (E_RNA)
where:
Base-Base interactions energy: -317.826
where: short stacking energy: -152.597
Base-Backbone interact. energy: 0.381
local terms energy: -244.033719
where:
bonds (distance) C4'-P energy: -51.361
bonds (distance) P-C4' energy: -58.476
flat angles C4'-P-C4' energy: -66.021
flat angles P-C4'-P energy: -40.525
tors. eta vs tors. theta energy: -27.650
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 188
Temperature: 1.200000
Total energy: -523.251216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.251216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.794275 (E_RNA)
where:
Base-Base interactions energy: -278.092
where: short stacking energy: -154.997
Base-Backbone interact. energy: -2.098
local terms energy: -243.604006
where:
bonds (distance) C4'-P energy: -69.950
bonds (distance) P-C4' energy: -56.305
flat angles C4'-P-C4' energy: -53.530
flat angles P-C4'-P energy: -45.123
tors. eta vs tors. theta energy: -18.696
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 188
Temperature: 1.250000
Total energy: -528.817327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.817327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.495781 (E_RNA)
where:
Base-Base interactions energy: -268.764
where: short stacking energy: -144.950
Base-Backbone interact. energy: -1.303
local terms energy: -259.428333
where:
bonds (distance) C4'-P energy: -64.923
bonds (distance) P-C4' energy: -68.283
flat angles C4'-P-C4' energy: -63.630
flat angles P-C4'-P energy: -41.624
tors. eta vs tors. theta energy: -20.968
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 188
Temperature: 1.300000
Total energy: -472.368606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.368606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.690372 (E_RNA)
where:
Base-Base interactions energy: -255.561
where: short stacking energy: -125.487
Base-Backbone interact. energy: -1.640
local terms energy: -215.490275
where:
bonds (distance) C4'-P energy: -45.931
bonds (distance) P-C4' energy: -61.191
flat angles C4'-P-C4' energy: -53.521
flat angles P-C4'-P energy: -39.230
tors. eta vs tors. theta energy: -15.617
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -392.722848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.722848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.471262 (E_RNA)
where:
Base-Base interactions energy: -184.878
where: short stacking energy: -104.022
Base-Backbone interact. energy: -0.058
local terms energy: -210.535316
where:
bonds (distance) C4'-P energy: -57.024
bonds (distance) P-C4' energy: -59.045
flat angles C4'-P-C4' energy: -46.541
flat angles P-C4'-P energy: -37.749
tors. eta vs tors. theta energy: -10.176
Dist. restrs. and SS energy: 2.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -1039.512997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.512997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.800148 (E_RNA)
where:
Base-Base interactions energy: -677.963
where: short stacking energy: -310.775
Base-Backbone interact. energy: -1.632
local terms energy: -360.205511
where:
bonds (distance) C4'-P energy: -64.899
bonds (distance) P-C4' energy: -71.325
flat angles C4'-P-C4' energy: -78.567
flat angles P-C4'-P energy: -49.502
tors. eta vs tors. theta energy: -95.912
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 189
Temperature: 0.950000
Total energy: -964.700223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.700223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.254988 (E_RNA)
where:
Base-Base interactions energy: -647.717
where: short stacking energy: -285.268
Base-Backbone interact. energy: -1.500
local terms energy: -316.037672
where:
bonds (distance) C4'-P energy: -74.123
bonds (distance) P-C4' energy: -52.938
flat angles C4'-P-C4' energy: -64.674
flat angles P-C4'-P energy: -41.161
tors. eta vs tors. theta energy: -83.141
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 189
Temperature: 1.000000
Total energy: -973.669771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.669771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.850579 (E_RNA)
where:
Base-Base interactions energy: -635.635
where: short stacking energy: -273.384
Base-Backbone interact. energy: -2.104
local terms energy: -336.111502
where:
bonds (distance) C4'-P energy: -68.865
bonds (distance) P-C4' energy: -65.396
flat angles C4'-P-C4' energy: -75.804
flat angles P-C4'-P energy: -48.582
tors. eta vs tors. theta energy: -77.465
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 189
Temperature: 1.050000
Total energy: -879.076396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.076396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.168657 (E_RNA)
where:
Base-Base interactions energy: -556.313
where: short stacking energy: -245.930
Base-Backbone interact. energy: -0.453
local terms energy: -322.402570
where:
bonds (distance) C4'-P energy: -56.763
bonds (distance) P-C4' energy: -65.364
flat angles C4'-P-C4' energy: -74.680
flat angles P-C4'-P energy: -46.602
tors. eta vs tors. theta energy: -78.993
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 189
Temperature: 1.100000
Total energy: -687.236406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.236406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.369043 (E_RNA)
where:
Base-Base interactions energy: -402.406
where: short stacking energy: -197.289
Base-Backbone interact. energy: -2.128
local terms energy: -282.834946
where:
bonds (distance) C4'-P energy: -63.319
bonds (distance) P-C4' energy: -63.112
flat angles C4'-P-C4' energy: -69.170
flat angles P-C4'-P energy: -43.883
tors. eta vs tors. theta energy: -43.351
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 189
Temperature: 1.150000
Total energy: -589.188212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.188212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.321564 (E_RNA)
where:
Base-Base interactions energy: -327.151
where: short stacking energy: -162.959
Base-Backbone interact. energy: -1.255
local terms energy: -260.915015
where:
bonds (distance) C4'-P energy: -55.638
bonds (distance) P-C4' energy: -63.171
flat angles C4'-P-C4' energy: -63.963
flat angles P-C4'-P energy: -32.520
tors. eta vs tors. theta energy: -45.623
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 189
Temperature: 1.200000
Total energy: -540.135630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.135630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.500484 (E_RNA)
where:
Base-Base interactions energy: -288.567
where: short stacking energy: -158.186
Base-Backbone interact. energy: -1.197
local terms energy: -250.737096
where:
bonds (distance) C4'-P energy: -50.066
bonds (distance) P-C4' energy: -70.235
flat angles C4'-P-C4' energy: -69.975
flat angles P-C4'-P energy: -27.813
tors. eta vs tors. theta energy: -32.649
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 189
Temperature: 1.250000
Total energy: -512.456930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.456930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.809860 (E_RNA)
where:
Base-Base interactions energy: -277.113
where: short stacking energy: -145.904
Base-Backbone interact. energy: -0.429
local terms energy: -235.267324
where:
bonds (distance) C4'-P energy: -59.095
bonds (distance) P-C4' energy: -70.830
flat angles C4'-P-C4' energy: -49.608
flat angles P-C4'-P energy: -34.237
tors. eta vs tors. theta energy: -21.497
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 189
Temperature: 1.300000
Total energy: -452.718734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.718734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.159663 (E_RNA)
where:
Base-Base interactions energy: -240.826
where: short stacking energy: -126.158
Base-Backbone interact. energy: -0.704
local terms energy: -211.629668
where:
bonds (distance) C4'-P energy: -49.482
bonds (distance) P-C4' energy: -53.170
flat angles C4'-P-C4' energy: -60.075
flat angles P-C4'-P energy: -31.672
tors. eta vs tors. theta energy: -17.232
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -402.274629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.274629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.309968 (E_RNA)
where:
Base-Base interactions energy: -219.240
where: short stacking energy: -120.473
Base-Backbone interact. energy: 6.570
local terms energy: -191.639571
where:
bonds (distance) C4'-P energy: -56.686
bonds (distance) P-C4' energy: -49.751
flat angles C4'-P-C4' energy: -42.990
flat angles P-C4'-P energy: -28.076
tors. eta vs tors. theta energy: -14.137
Dist. restrs. and SS energy: 2.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -1044.026286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.026286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.309808 (E_RNA)
where:
Base-Base interactions energy: -673.444
where: short stacking energy: -302.765
Base-Backbone interact. energy: -1.079
local terms energy: -369.786881
where:
bonds (distance) C4'-P energy: -67.227
bonds (distance) P-C4' energy: -70.789
flat angles C4'-P-C4' energy: -76.364
flat angles P-C4'-P energy: -58.687
tors. eta vs tors. theta energy: -96.720
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 190
Temperature: 0.950000
Total energy: -979.474128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.474128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.528037 (E_RNA)
where:
Base-Base interactions energy: -644.890
where: short stacking energy: -293.827
Base-Backbone interact. energy: -1.648
local terms energy: -332.990117
where:
bonds (distance) C4'-P energy: -61.293
bonds (distance) P-C4' energy: -63.974
flat angles C4'-P-C4' energy: -70.352
flat angles P-C4'-P energy: -50.299
tors. eta vs tors. theta energy: -87.073
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 190
Temperature: 1.000000
Total energy: -949.047916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.047916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.270505 (E_RNA)
where:
Base-Base interactions energy: -617.565
where: short stacking energy: -264.672
Base-Backbone interact. energy: -2.396
local terms energy: -329.308717
where:
bonds (distance) C4'-P energy: -69.343
bonds (distance) P-C4' energy: -70.247
flat angles C4'-P-C4' energy: -69.635
flat angles P-C4'-P energy: -38.533
tors. eta vs tors. theta energy: -81.550
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 190
Temperature: 1.050000
Total energy: -843.633706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.633706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.861892 (E_RNA)
where:
Base-Base interactions energy: -532.714
where: short stacking energy: -245.858
Base-Backbone interact. energy: -2.054
local terms energy: -309.094124
where:
bonds (distance) C4'-P energy: -49.560
bonds (distance) P-C4' energy: -73.772
flat angles C4'-P-C4' energy: -71.861
flat angles P-C4'-P energy: -48.114
tors. eta vs tors. theta energy: -65.787
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 190
Temperature: 1.100000
Total energy: -615.989450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.989450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.185588 (E_RNA)
where:
Base-Base interactions energy: -329.244
where: short stacking energy: -185.741
Base-Backbone interact. energy: 0.168
local terms energy: -287.109619
where:
bonds (distance) C4'-P energy: -64.433
bonds (distance) P-C4' energy: -69.703
flat angles C4'-P-C4' energy: -65.705
flat angles P-C4'-P energy: -48.314
tors. eta vs tors. theta energy: -38.954
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 190
Temperature: 1.150000
Total energy: -619.706969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.706969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.026852 (E_RNA)
where:
Base-Base interactions energy: -351.163
where: short stacking energy: -172.769
Base-Backbone interact. energy: -0.019
local terms energy: -268.844528
where:
bonds (distance) C4'-P energy: -56.961
bonds (distance) P-C4' energy: -69.876
flat angles C4'-P-C4' energy: -68.250
flat angles P-C4'-P energy: -46.975
tors. eta vs tors. theta energy: -26.781
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 190
Temperature: 1.200000
Total energy: -513.501694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.501694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.602314 (E_RNA)
where:
Base-Base interactions energy: -302.294
where: short stacking energy: -138.857
Base-Backbone interact. energy: 0.285
local terms energy: -211.592724
where:
bonds (distance) C4'-P energy: -44.369
bonds (distance) P-C4' energy: -57.250
flat angles C4'-P-C4' energy: -61.182
flat angles P-C4'-P energy: -35.309
tors. eta vs tors. theta energy: -13.483
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 190
Temperature: 1.250000
Total energy: -484.597283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.597283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.893847 (E_RNA)
where:
Base-Base interactions energy: -254.817
where: short stacking energy: -146.437
Base-Backbone interact. energy: -1.018
local terms energy: -229.058792
where:
bonds (distance) C4'-P energy: -59.998
bonds (distance) P-C4' energy: -66.555
flat angles C4'-P-C4' energy: -59.378
flat angles P-C4'-P energy: -37.277
tors. eta vs tors. theta energy: -5.851
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 190
Temperature: 1.300000
Total energy: -448.462057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.462057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.645699 (E_RNA)
where:
Base-Base interactions energy: -232.422
where: short stacking energy: -109.258
Base-Backbone interact. energy: 0.054
local terms energy: -216.277500
where:
bonds (distance) C4'-P energy: -75.186
bonds (distance) P-C4' energy: -56.473
flat angles C4'-P-C4' energy: -47.741
flat angles P-C4'-P energy: -40.334
tors. eta vs tors. theta energy: 3.456
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -440.905366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.905366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.385193 (E_RNA)
where:
Base-Base interactions energy: -241.302
where: short stacking energy: -135.946
Base-Backbone interact. energy: 0.260
local terms energy: -200.343124
where:
bonds (distance) C4'-P energy: -62.992
bonds (distance) P-C4' energy: -46.489
flat angles C4'-P-C4' energy: -50.380
flat angles P-C4'-P energy: -29.085
tors. eta vs tors. theta energy: -11.396
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -1038.002632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.002632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.068963 (E_RNA)
where:
Base-Base interactions energy: -673.347
where: short stacking energy: -312.151
Base-Backbone interact. energy: -0.591
local terms energy: -364.130570
where:
bonds (distance) C4'-P energy: -63.623
bonds (distance) P-C4' energy: -68.149
flat angles C4'-P-C4' energy: -77.104
flat angles P-C4'-P energy: -58.218
tors. eta vs tors. theta energy: -97.036
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 191
Temperature: 0.950000
Total energy: -1006.968890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.968890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.098735 (E_RNA)
where:
Base-Base interactions energy: -662.349
where: short stacking energy: -309.578
Base-Backbone interact. energy: -4.121
local terms energy: -340.629297
where:
bonds (distance) C4'-P energy: -63.178
bonds (distance) P-C4' energy: -64.892
flat angles C4'-P-C4' energy: -74.792
flat angles P-C4'-P energy: -48.884
tors. eta vs tors. theta energy: -88.883
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 191
Temperature: 1.000000
Total energy: -982.551356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.551356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.661532 (E_RNA)
where:
Base-Base interactions energy: -623.564
where: short stacking energy: -282.531
Base-Backbone interact. energy: -1.779
local terms energy: -357.319055
where:
bonds (distance) C4'-P energy: -67.179
bonds (distance) P-C4' energy: -63.936
flat angles C4'-P-C4' energy: -76.505
flat angles P-C4'-P energy: -53.529
tors. eta vs tors. theta energy: -96.170
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 191
Temperature: 1.050000
Total energy: -858.482363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.482363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.260783 (E_RNA)
where:
Base-Base interactions energy: -557.654
where: short stacking energy: -237.297
Base-Backbone interact. energy: -2.721
local terms energy: -298.885181
where:
bonds (distance) C4'-P energy: -69.511
bonds (distance) P-C4' energy: -61.640
flat angles C4'-P-C4' energy: -60.722
flat angles P-C4'-P energy: -43.857
tors. eta vs tors. theta energy: -63.155
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 191
Temperature: 1.100000
Total energy: -598.043286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.043286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.716639 (E_RNA)
where:
Base-Base interactions energy: -332.783
where: short stacking energy: -170.746
Base-Backbone interact. energy: 0.177
local terms energy: -266.111105
where:
bonds (distance) C4'-P energy: -60.852
bonds (distance) P-C4' energy: -69.951
flat angles C4'-P-C4' energy: -67.990
flat angles P-C4'-P energy: -33.383
tors. eta vs tors. theta energy: -33.935
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 191
Temperature: 1.150000
Total energy: -608.488252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.488252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.716569 (E_RNA)
where:
Base-Base interactions energy: -339.355
where: short stacking energy: -168.970
Base-Backbone interact. energy: -1.815
local terms energy: -267.546353
where:
bonds (distance) C4'-P energy: -60.606
bonds (distance) P-C4' energy: -61.679
flat angles C4'-P-C4' energy: -66.596
flat angles P-C4'-P energy: -44.156
tors. eta vs tors. theta energy: -34.508
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 191
Temperature: 1.200000
Total energy: -528.624644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.624644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.695687 (E_RNA)
where:
Base-Base interactions energy: -264.358
where: short stacking energy: -144.622
Base-Backbone interact. energy: 0.790
local terms energy: -265.127975
where:
bonds (distance) C4'-P energy: -61.702
bonds (distance) P-C4' energy: -76.280
flat angles C4'-P-C4' energy: -56.738
flat angles P-C4'-P energy: -45.026
tors. eta vs tors. theta energy: -25.381
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 191
Temperature: 1.250000
Total energy: -489.499695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.499695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.127413 (E_RNA)
where:
Base-Base interactions energy: -268.206
where: short stacking energy: -126.496
Base-Backbone interact. energy: -1.246
local terms energy: -220.676192
where:
bonds (distance) C4'-P energy: -41.318
bonds (distance) P-C4' energy: -77.101
flat angles C4'-P-C4' energy: -53.132
flat angles P-C4'-P energy: -33.966
tors. eta vs tors. theta energy: -15.160
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 191
Temperature: 1.300000
Total energy: -460.345034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.345034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.454602 (E_RNA)
where:
Base-Base interactions energy: -241.631
where: short stacking energy: -118.881
Base-Backbone interact. energy: -1.307
local terms energy: -217.517293
where:
bonds (distance) C4'-P energy: -58.347
bonds (distance) P-C4' energy: -57.649
flat angles C4'-P-C4' energy: -49.089
flat angles P-C4'-P energy: -42.141
tors. eta vs tors. theta energy: -10.291
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -423.061123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.061123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.076774 (E_RNA)
where:
Base-Base interactions energy: -195.841
where: short stacking energy: -96.547
Base-Backbone interact. energy: -3.209
local terms energy: -224.026994
where:
bonds (distance) C4'-P energy: -56.143
bonds (distance) P-C4' energy: -63.348
flat angles C4'-P-C4' energy: -48.448
flat angles P-C4'-P energy: -43.390
tors. eta vs tors. theta energy: -12.698
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -1047.800904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.800904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.884229 (E_RNA)
where:
Base-Base interactions energy: -690.330
where: short stacking energy: -306.340
Base-Backbone interact. energy: -2.124
local terms energy: -355.430567
where:
bonds (distance) C4'-P energy: -71.881
bonds (distance) P-C4' energy: -68.541
flat angles C4'-P-C4' energy: -71.516
flat angles P-C4'-P energy: -46.757
tors. eta vs tors. theta energy: -96.736
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 192
Temperature: 0.950000
Total energy: -1020.814843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.814843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.878145 (E_RNA)
where:
Base-Base interactions energy: -664.181
where: short stacking energy: -307.633
Base-Backbone interact. energy: -0.323
local terms energy: -356.373267
where:
bonds (distance) C4'-P energy: -71.742
bonds (distance) P-C4' energy: -69.606
flat angles C4'-P-C4' energy: -73.169
flat angles P-C4'-P energy: -49.856
tors. eta vs tors. theta energy: -91.999
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 192
Temperature: 1.000000
Total energy: -999.151637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.151637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.658348 (E_RNA)
where:
Base-Base interactions energy: -649.845
where: short stacking energy: -294.443
Base-Backbone interact. energy: -1.357
local terms energy: -348.456331
where:
bonds (distance) C4'-P energy: -68.755
bonds (distance) P-C4' energy: -71.905
flat angles C4'-P-C4' energy: -71.245
flat angles P-C4'-P energy: -50.189
tors. eta vs tors. theta energy: -86.363
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 192
Temperature: 1.050000
Total energy: -857.967346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.967346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.445294 (E_RNA)
where:
Base-Base interactions energy: -536.858
where: short stacking energy: -259.304
Base-Backbone interact. energy: -0.968
local terms energy: -320.619164
where:
bonds (distance) C4'-P energy: -64.386
bonds (distance) P-C4' energy: -61.071
flat angles C4'-P-C4' energy: -63.446
flat angles P-C4'-P energy: -51.125
tors. eta vs tors. theta energy: -80.591
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 192
Temperature: 1.100000
Total energy: -630.118253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.118253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.182720 (E_RNA)
where:
Base-Base interactions energy: -359.504
where: short stacking energy: -182.207
Base-Backbone interact. energy: -0.623
local terms energy: -270.055881
where:
bonds (distance) C4'-P energy: -50.425
bonds (distance) P-C4' energy: -71.830
flat angles C4'-P-C4' energy: -56.225
flat angles P-C4'-P energy: -41.175
tors. eta vs tors. theta energy: -50.401
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 192
Temperature: 1.150000
Total energy: -563.524027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.524027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.853998 (E_RNA)
where:
Base-Base interactions energy: -304.726
where: short stacking energy: -158.958
Base-Backbone interact. energy: -1.473
local terms energy: -257.655399
where:
bonds (distance) C4'-P energy: -63.243
bonds (distance) P-C4' energy: -73.674
flat angles C4'-P-C4' energy: -60.108
flat angles P-C4'-P energy: -36.192
tors. eta vs tors. theta energy: -24.439
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 192
Temperature: 1.200000
Total energy: -565.719118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.719118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.986669 (E_RNA)
where:
Base-Base interactions energy: -328.152
where: short stacking energy: -150.072
Base-Backbone interact. energy: -2.628
local terms energy: -235.206866
where:
bonds (distance) C4'-P energy: -47.343
bonds (distance) P-C4' energy: -69.808
flat angles C4'-P-C4' energy: -51.742
flat angles P-C4'-P energy: -35.217
tors. eta vs tors. theta energy: -31.096
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 192
Temperature: 1.250000
Total energy: -486.481900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.481900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.595902 (E_RNA)
where:
Base-Base interactions energy: -262.167
where: short stacking energy: -120.598
Base-Backbone interact. energy: -0.820
local terms energy: -223.608542
where:
bonds (distance) C4'-P energy: -75.293
bonds (distance) P-C4' energy: -61.508
flat angles C4'-P-C4' energy: -38.887
flat angles P-C4'-P energy: -32.710
tors. eta vs tors. theta energy: -15.210
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 192
Temperature: 1.300000
Total energy: -449.801711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.801711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.483154 (E_RNA)
where:
Base-Base interactions energy: -244.085
where: short stacking energy: -130.506
Base-Backbone interact. energy: 0.212
local terms energy: -206.610100
where:
bonds (distance) C4'-P energy: -48.198
bonds (distance) P-C4' energy: -41.928
flat angles C4'-P-C4' energy: -61.732
flat angles P-C4'-P energy: -35.842
tors. eta vs tors. theta energy: -18.910
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -435.851626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.851626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.345789 (E_RNA)
where:
Base-Base interactions energy: -227.094
where: short stacking energy: -113.596
Base-Backbone interact. energy: -0.355
local terms energy: -208.897254
where:
bonds (distance) C4'-P energy: -55.206
bonds (distance) P-C4' energy: -56.806
flat angles C4'-P-C4' energy: -56.733
flat angles P-C4'-P energy: -28.704
tors. eta vs tors. theta energy: -11.448
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -1039.200324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.200324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.389209 (E_RNA)
where:
Base-Base interactions energy: -706.596
where: short stacking energy: -299.289
Base-Backbone interact. energy: 2.005
local terms energy: -334.798867
where:
bonds (distance) C4'-P energy: -65.811
bonds (distance) P-C4' energy: -68.212
flat angles C4'-P-C4' energy: -71.038
flat angles P-C4'-P energy: -40.691
tors. eta vs tors. theta energy: -89.046
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 193
Temperature: 0.950000
Total energy: -1029.280418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.280418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.632808 (E_RNA)
where:
Base-Base interactions energy: -670.496
where: short stacking energy: -306.888
Base-Backbone interact. energy: -1.556
local terms energy: -357.581279
where:
bonds (distance) C4'-P energy: -68.710
bonds (distance) P-C4' energy: -62.876
flat angles C4'-P-C4' energy: -70.712
flat angles P-C4'-P energy: -55.764
tors. eta vs tors. theta energy: -99.519
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 193
Temperature: 1.000000
Total energy: -946.452554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.452554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.496235 (E_RNA)
where:
Base-Base interactions energy: -627.595
where: short stacking energy: -282.758
Base-Backbone interact. energy: 3.221
local terms energy: -322.122876
where:
bonds (distance) C4'-P energy: -57.477
bonds (distance) P-C4' energy: -65.983
flat angles C4'-P-C4' energy: -76.113
flat angles P-C4'-P energy: -44.250
tors. eta vs tors. theta energy: -78.300
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 193
Temperature: 1.050000
Total energy: -847.064453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.064453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.111991 (E_RNA)
where:
Base-Base interactions energy: -532.861
where: short stacking energy: -266.939
Base-Backbone interact. energy: -1.130
local terms energy: -313.120924
where:
bonds (distance) C4'-P energy: -59.839
bonds (distance) P-C4' energy: -67.601
flat angles C4'-P-C4' energy: -74.299
flat angles P-C4'-P energy: -31.208
tors. eta vs tors. theta energy: -80.174
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 193
Temperature: 1.100000
Total energy: -631.237027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.237027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.390470 (E_RNA)
where:
Base-Base interactions energy: -360.272
where: short stacking energy: -168.438
Base-Backbone interact. energy: -0.962
local terms energy: -270.157332
where:
bonds (distance) C4'-P energy: -61.836
bonds (distance) P-C4' energy: -69.541
flat angles C4'-P-C4' energy: -66.394
flat angles P-C4'-P energy: -35.706
tors. eta vs tors. theta energy: -36.681
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 193
Temperature: 1.150000
Total energy: -537.395991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.395991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.451198 (E_RNA)
where:
Base-Base interactions energy: -275.361
where: short stacking energy: -151.174
Base-Backbone interact. energy: 1.286
local terms energy: -263.376066
where:
bonds (distance) C4'-P energy: -59.653
bonds (distance) P-C4' energy: -66.187
flat angles C4'-P-C4' energy: -54.671
flat angles P-C4'-P energy: -47.541
tors. eta vs tors. theta energy: -35.323
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 193
Temperature: 1.200000
Total energy: -510.537732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.537732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.927623 (E_RNA)
where:
Base-Base interactions energy: -283.801
where: short stacking energy: -136.166
Base-Backbone interact. energy: -0.645
local terms energy: -226.481636
where:
bonds (distance) C4'-P energy: -60.197
bonds (distance) P-C4' energy: -58.574
flat angles C4'-P-C4' energy: -69.771
flat angles P-C4'-P energy: -22.557
tors. eta vs tors. theta energy: -15.382
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 193
Temperature: 1.250000
Total energy: -487.818045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.818045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.329554 (E_RNA)
where:
Base-Base interactions energy: -264.170
where: short stacking energy: -133.978
Base-Backbone interact. energy: 0.205
local terms energy: -224.364619
where:
bonds (distance) C4'-P energy: -51.869
bonds (distance) P-C4' energy: -64.717
flat angles C4'-P-C4' energy: -60.185
flat angles P-C4'-P energy: -28.480
tors. eta vs tors. theta energy: -19.113
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 193
Temperature: 1.300000
Total energy: -441.720660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.720660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.009227 (E_RNA)
where:
Base-Base interactions energy: -221.329
where: short stacking energy: -101.879
Base-Backbone interact. energy: -2.282
local terms energy: -218.398297
where:
bonds (distance) C4'-P energy: -61.992
bonds (distance) P-C4' energy: -55.986
flat angles C4'-P-C4' energy: -43.862
flat angles P-C4'-P energy: -48.286
tors. eta vs tors. theta energy: -8.272
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -418.868979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.868979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.027803 (E_RNA)
where:
Base-Base interactions energy: -236.708
where: short stacking energy: -114.468
Base-Backbone interact. energy: 2.288
local terms energy: -184.607236
where:
bonds (distance) C4'-P energy: -45.034
bonds (distance) P-C4' energy: -61.733
flat angles C4'-P-C4' energy: -43.887
flat angles P-C4'-P energy: -24.078
tors. eta vs tors. theta energy: -9.876
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -1047.510379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.510379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.813953 (E_RNA)
where:
Base-Base interactions energy: -708.220
where: short stacking energy: -305.099
Base-Backbone interact. energy: -1.468
local terms energy: -338.125512
where:
bonds (distance) C4'-P energy: -66.687
bonds (distance) P-C4' energy: -69.365
flat angles C4'-P-C4' energy: -68.800
flat angles P-C4'-P energy: -44.478
tors. eta vs tors. theta energy: -88.795
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 194
Temperature: 0.950000
Total energy: -1017.448180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.448180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.800146 (E_RNA)
where:
Base-Base interactions energy: -660.388
where: short stacking energy: -304.687
Base-Backbone interact. energy: -1.583
local terms energy: -355.829809
where:
bonds (distance) C4'-P energy: -66.568
bonds (distance) P-C4' energy: -70.553
flat angles C4'-P-C4' energy: -69.407
flat angles P-C4'-P energy: -58.419
tors. eta vs tors. theta energy: -90.882
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 194
Temperature: 1.000000
Total energy: -934.431875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.431875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.772337 (E_RNA)
where:
Base-Base interactions energy: -601.468
where: short stacking energy: -282.229
Base-Backbone interact. energy: 1.091
local terms energy: -334.395570
where:
bonds (distance) C4'-P energy: -53.486
bonds (distance) P-C4' energy: -75.271
flat angles C4'-P-C4' energy: -72.445
flat angles P-C4'-P energy: -52.766
tors. eta vs tors. theta energy: -80.429
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 194
Temperature: 1.050000
Total energy: -868.777417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.777417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.908289 (E_RNA)
where:
Base-Base interactions energy: -548.659
where: short stacking energy: -248.566
Base-Backbone interact. energy: 1.283
local terms energy: -321.532260
where:
bonds (distance) C4'-P energy: -72.830
bonds (distance) P-C4' energy: -64.759
flat angles C4'-P-C4' energy: -53.675
flat angles P-C4'-P energy: -50.800
tors. eta vs tors. theta energy: -79.468
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 194
Temperature: 1.100000
Total energy: -592.301566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.301566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.580660 (E_RNA)
where:
Base-Base interactions energy: -346.022
where: short stacking energy: -173.311
Base-Backbone interact. energy: 0.904
local terms energy: -247.462608
where:
bonds (distance) C4'-P energy: -68.478
bonds (distance) P-C4' energy: -59.511
flat angles C4'-P-C4' energy: -55.236
flat angles P-C4'-P energy: -32.208
tors. eta vs tors. theta energy: -32.030
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 194
Temperature: 1.150000
Total energy: -536.266672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.266672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.525077 (E_RNA)
where:
Base-Base interactions energy: -302.205
where: short stacking energy: -144.728
Base-Backbone interact. energy: -1.308
local terms energy: -233.011883
where:
bonds (distance) C4'-P energy: -55.010
bonds (distance) P-C4' energy: -64.827
flat angles C4'-P-C4' energy: -59.230
flat angles P-C4'-P energy: -34.985
tors. eta vs tors. theta energy: -18.960
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 194
Temperature: 1.200000
Total energy: -482.198297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.198297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.692093 (E_RNA)
where:
Base-Base interactions energy: -267.509
where: short stacking energy: -149.040
Base-Backbone interact. energy: 3.610
local terms energy: -218.793535
where:
bonds (distance) C4'-P energy: -50.493
bonds (distance) P-C4' energy: -69.454
flat angles C4'-P-C4' energy: -50.780
flat angles P-C4'-P energy: -25.433
tors. eta vs tors. theta energy: -22.633
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 194
Temperature: 1.250000
Total energy: -466.625989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.625989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.696130 (E_RNA)
where:
Base-Base interactions energy: -244.031
where: short stacking energy: -120.842
Base-Backbone interact. energy: 3.094
local terms energy: -225.759303
where:
bonds (distance) C4'-P energy: -55.490
bonds (distance) P-C4' energy: -66.567
flat angles C4'-P-C4' energy: -45.341
flat angles P-C4'-P energy: -33.926
tors. eta vs tors. theta energy: -24.437
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 194
Temperature: 1.300000
Total energy: -484.102023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.102023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.152409 (E_RNA)
where:
Base-Base interactions energy: -237.063
where: short stacking energy: -120.341
Base-Backbone interact. energy: -1.038
local terms energy: -246.051234
where:
bonds (distance) C4'-P energy: -67.686
bonds (distance) P-C4' energy: -60.361
flat angles C4'-P-C4' energy: -56.574
flat angles P-C4'-P energy: -40.553
tors. eta vs tors. theta energy: -20.877
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -437.667964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.667964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.167029 (E_RNA)
where:
Base-Base interactions energy: -235.795
where: short stacking energy: -114.864
Base-Backbone interact. energy: 1.593
local terms energy: -203.965686
where:
bonds (distance) C4'-P energy: -55.623
bonds (distance) P-C4' energy: -55.005
flat angles C4'-P-C4' energy: -53.156
flat angles P-C4'-P energy: -40.920
tors. eta vs tors. theta energy: 0.739
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -1018.343568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.343568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.419759 (E_RNA)
where:
Base-Base interactions energy: -677.128
where: short stacking energy: -289.275
Base-Backbone interact. energy: -1.195
local terms energy: -340.097735
where:
bonds (distance) C4'-P energy: -57.725
bonds (distance) P-C4' energy: -75.063
flat angles C4'-P-C4' energy: -75.767
flat angles P-C4'-P energy: -51.046
tors. eta vs tors. theta energy: -80.497
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 195
Temperature: 0.950000
Total energy: -1006.476884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.476884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.717381 (E_RNA)
where:
Base-Base interactions energy: -641.754
where: short stacking energy: -279.914
Base-Backbone interact. energy: -2.258
local terms energy: -362.705297
where:
bonds (distance) C4'-P energy: -67.850
bonds (distance) P-C4' energy: -76.683
flat angles C4'-P-C4' energy: -72.850
flat angles P-C4'-P energy: -55.643
tors. eta vs tors. theta energy: -89.680
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 195
Temperature: 1.000000
Total energy: -910.931551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.931551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.987859 (E_RNA)
where:
Base-Base interactions energy: -594.867
where: short stacking energy: -260.187
Base-Backbone interact. energy: -1.649
local terms energy: -314.472328
where:
bonds (distance) C4'-P energy: -63.533
bonds (distance) P-C4' energy: -60.247
flat angles C4'-P-C4' energy: -77.454
flat angles P-C4'-P energy: -31.606
tors. eta vs tors. theta energy: -81.632
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 195
Temperature: 1.050000
Total energy: -850.024567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.024567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.150782 (E_RNA)
where:
Base-Base interactions energy: -549.453
where: short stacking energy: -236.587
Base-Backbone interact. energy: -0.726
local terms energy: -299.972208
where:
bonds (distance) C4'-P energy: -57.502
bonds (distance) P-C4' energy: -58.900
flat angles C4'-P-C4' energy: -68.469
flat angles P-C4'-P energy: -40.642
tors. eta vs tors. theta energy: -74.460
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 195
Temperature: 1.100000
Total energy: -585.071314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.071314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.551487 (E_RNA)
where:
Base-Base interactions energy: -328.532
where: short stacking energy: -187.251
Base-Backbone interact. energy: -0.691
local terms energy: -256.328679
where:
bonds (distance) C4'-P energy: -66.356
bonds (distance) P-C4' energy: -67.415
flat angles C4'-P-C4' energy: -57.034
flat angles P-C4'-P energy: -21.236
tors. eta vs tors. theta energy: -44.288
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 195
Temperature: 1.150000
Total energy: -536.223226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.223226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.800326 (E_RNA)
where:
Base-Base interactions energy: -278.892
where: short stacking energy: -146.643
Base-Backbone interact. energy: 1.967
local terms energy: -259.875570
where:
bonds (distance) C4'-P energy: -57.177
bonds (distance) P-C4' energy: -68.452
flat angles C4'-P-C4' energy: -63.714
flat angles P-C4'-P energy: -43.390
tors. eta vs tors. theta energy: -27.142
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 195
Temperature: 1.200000
Total energy: -493.956841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.956841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.231642 (E_RNA)
where:
Base-Base interactions energy: -266.396
where: short stacking energy: -134.861
Base-Backbone interact. energy: 0.999
local terms energy: -228.834315
where:
bonds (distance) C4'-P energy: -57.458
bonds (distance) P-C4' energy: -64.414
flat angles C4'-P-C4' energy: -50.056
flat angles P-C4'-P energy: -29.570
tors. eta vs tors. theta energy: -27.336
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 195
Temperature: 1.250000
Total energy: -539.291492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.291492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.754545 (E_RNA)
where:
Base-Base interactions energy: -308.799
where: short stacking energy: -144.692
Base-Backbone interact. energy: 1.993
local terms energy: -232.948622
where:
bonds (distance) C4'-P energy: -61.633
bonds (distance) P-C4' energy: -45.726
flat angles C4'-P-C4' energy: -72.261
flat angles P-C4'-P energy: -34.411
tors. eta vs tors. theta energy: -18.917
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 195
Temperature: 1.300000
Total energy: -442.780008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.780008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.299936 (E_RNA)
where:
Base-Base interactions energy: -237.106
where: short stacking energy: -119.847
Base-Backbone interact. energy: 0.841
local terms energy: -207.034908
where:
bonds (distance) C4'-P energy: -52.251
bonds (distance) P-C4' energy: -57.364
flat angles C4'-P-C4' energy: -44.923
flat angles P-C4'-P energy: -36.474
tors. eta vs tors. theta energy: -16.023
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -426.646070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.646070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.022689 (E_RNA)
where:
Base-Base interactions energy: -239.512
where: short stacking energy: -131.507
Base-Backbone interact. energy: -2.308
local terms energy: -187.203229
where:
bonds (distance) C4'-P energy: -63.113
bonds (distance) P-C4' energy: -54.356
flat angles C4'-P-C4' energy: -42.040
flat angles P-C4'-P energy: -9.598
tors. eta vs tors. theta energy: -18.096
Dist. restrs. and SS energy: 2.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -1027.301120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.301120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.379277 (E_RNA)
where:
Base-Base interactions energy: -689.366
where: short stacking energy: -293.306
Base-Backbone interact. energy: -0.785
local terms energy: -337.228946
where:
bonds (distance) C4'-P energy: -71.263
bonds (distance) P-C4' energy: -73.797
flat angles C4'-P-C4' energy: -74.156
flat angles P-C4'-P energy: -35.015
tors. eta vs tors. theta energy: -82.998
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 196
Temperature: 0.950000
Total energy: -989.732413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.732413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.950678 (E_RNA)
where:
Base-Base interactions energy: -655.416
where: short stacking energy: -258.975
Base-Backbone interact. energy: -1.031
local terms energy: -333.504271
where:
bonds (distance) C4'-P energy: -69.632
bonds (distance) P-C4' energy: -67.531
flat angles C4'-P-C4' energy: -72.328
flat angles P-C4'-P energy: -42.462
tors. eta vs tors. theta energy: -81.552
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 196
Temperature: 1.000000
Total energy: -913.277580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.277580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.638710 (E_RNA)
where:
Base-Base interactions energy: -576.238
where: short stacking energy: -265.201
Base-Backbone interact. energy: 1.718
local terms energy: -339.119244
where:
bonds (distance) C4'-P energy: -59.106
bonds (distance) P-C4' energy: -74.019
flat angles C4'-P-C4' energy: -72.222
flat angles P-C4'-P energy: -50.925
tors. eta vs tors. theta energy: -82.847
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 196
Temperature: 1.050000
Total energy: -857.144744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.144744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.158855 (E_RNA)
where:
Base-Base interactions energy: -538.397
where: short stacking energy: -249.297
Base-Backbone interact. energy: -1.068
local terms energy: -317.693507
where:
bonds (distance) C4'-P energy: -60.511
bonds (distance) P-C4' energy: -68.825
flat angles C4'-P-C4' energy: -69.684
flat angles P-C4'-P energy: -44.986
tors. eta vs tors. theta energy: -73.687
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 196
Temperature: 1.100000
Total energy: -599.825870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.825870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.943136 (E_RNA)
where:
Base-Base interactions energy: -336.025
where: short stacking energy: -185.226
Base-Backbone interact. energy: 0.712
local terms energy: -264.630360
where:
bonds (distance) C4'-P energy: -62.695
bonds (distance) P-C4' energy: -68.926
flat angles C4'-P-C4' energy: -55.138
flat angles P-C4'-P energy: -36.612
tors. eta vs tors. theta energy: -41.260
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 196
Temperature: 1.150000
Total energy: -519.552383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.552383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.564491 (E_RNA)
where:
Base-Base interactions energy: -268.600
where: short stacking energy: -156.092
Base-Backbone interact. energy: -0.924
local terms energy: -250.039856
where:
bonds (distance) C4'-P energy: -45.511
bonds (distance) P-C4' energy: -78.539
flat angles C4'-P-C4' energy: -63.743
flat angles P-C4'-P energy: -38.173
tors. eta vs tors. theta energy: -24.073
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 196
Temperature: 1.200000
Total energy: -534.204858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.204858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.620478 (E_RNA)
where:
Base-Base interactions energy: -289.449
where: short stacking energy: -135.844
Base-Backbone interact. energy: -2.037
local terms energy: -243.134720
where:
bonds (distance) C4'-P energy: -65.274
bonds (distance) P-C4' energy: -68.165
flat angles C4'-P-C4' energy: -59.963
flat angles P-C4'-P energy: -34.979
tors. eta vs tors. theta energy: -14.753
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 196
Temperature: 1.250000
Total energy: -510.258063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.258063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.444434 (E_RNA)
where:
Base-Base interactions energy: -269.519
where: short stacking energy: -125.107
Base-Backbone interact. energy: -2.026
local terms energy: -238.899864
where:
bonds (distance) C4'-P energy: -68.142
bonds (distance) P-C4' energy: -58.431
flat angles C4'-P-C4' energy: -53.931
flat angles P-C4'-P energy: -35.724
tors. eta vs tors. theta energy: -22.671
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 196
Temperature: 1.300000
Total energy: -455.628131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.628131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.177639 (E_RNA)
where:
Base-Base interactions energy: -246.294
where: short stacking energy: -129.445
Base-Backbone interact. energy: -2.445
local terms energy: -207.438913
where:
bonds (distance) C4'-P energy: -47.796
bonds (distance) P-C4' energy: -55.744
flat angles C4'-P-C4' energy: -54.001
flat angles P-C4'-P energy: -36.215
tors. eta vs tors. theta energy: -13.683
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -401.340060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.340060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.538518 (E_RNA)
where:
Base-Base interactions energy: -205.466
where: short stacking energy: -107.995
Base-Backbone interact. energy: -0.632
local terms energy: -195.440558
where:
bonds (distance) C4'-P energy: -47.927
bonds (distance) P-C4' energy: -57.865
flat angles C4'-P-C4' energy: -52.211
flat angles P-C4'-P energy: -36.702
tors. eta vs tors. theta energy: -0.736
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -1011.114877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.114877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.243787 (E_RNA)
where:
Base-Base interactions energy: -666.829
where: short stacking energy: -287.075
Base-Backbone interact. energy: -0.895
local terms energy: -343.519682
where:
bonds (distance) C4'-P energy: -68.251
bonds (distance) P-C4' energy: -66.705
flat angles C4'-P-C4' energy: -76.559
flat angles P-C4'-P energy: -48.555
tors. eta vs tors. theta energy: -83.450
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 197
Temperature: 0.950000
Total energy: -982.158182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.158182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.796650 (E_RNA)
where:
Base-Base interactions energy: -637.429
where: short stacking energy: -290.509
Base-Backbone interact. energy: -0.680
local terms energy: -344.687382
where:
bonds (distance) C4'-P energy: -77.039
bonds (distance) P-C4' energy: -60.932
flat angles C4'-P-C4' energy: -71.578
flat angles P-C4'-P energy: -48.773
tors. eta vs tors. theta energy: -86.365
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 197
Temperature: 1.000000
Total energy: -920.579173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.579173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.698859 (E_RNA)
where:
Base-Base interactions energy: -597.094
where: short stacking energy: -293.711
Base-Backbone interact. energy: -0.855
local terms energy: -322.750207
where:
bonds (distance) C4'-P energy: -70.424
bonds (distance) P-C4' energy: -58.205
flat angles C4'-P-C4' energy: -64.369
flat angles P-C4'-P energy: -47.522
tors. eta vs tors. theta energy: -82.230
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 197
Temperature: 1.050000
Total energy: -843.495998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.495998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.038464 (E_RNA)
where:
Base-Base interactions energy: -533.760
where: short stacking energy: -252.852
Base-Backbone interact. energy: -1.026
local terms energy: -309.252048
where:
bonds (distance) C4'-P energy: -55.449
bonds (distance) P-C4' energy: -69.967
flat angles C4'-P-C4' energy: -68.194
flat angles P-C4'-P energy: -37.702
tors. eta vs tors. theta energy: -77.940
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 197
Temperature: 1.100000
Total energy: -629.870512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.870512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.298578 (E_RNA)
where:
Base-Base interactions energy: -361.334
where: short stacking energy: -170.460
Base-Backbone interact. energy: -1.519
local terms energy: -267.445653
where:
bonds (distance) C4'-P energy: -61.160
bonds (distance) P-C4' energy: -55.743
flat angles C4'-P-C4' energy: -71.617
flat angles P-C4'-P energy: -42.039
tors. eta vs tors. theta energy: -36.886
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 197
Temperature: 1.150000
Total energy: -589.288450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.288450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.360309 (E_RNA)
where:
Base-Base interactions energy: -334.221
where: short stacking energy: -167.338
Base-Backbone interact. energy: -0.929
local terms energy: -254.210525
where:
bonds (distance) C4'-P energy: -70.921
bonds (distance) P-C4' energy: -41.473
flat angles C4'-P-C4' energy: -62.584
flat angles P-C4'-P energy: -46.414
tors. eta vs tors. theta energy: -32.819
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 197
Temperature: 1.200000
Total energy: -505.727847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.727847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.932126 (E_RNA)
where:
Base-Base interactions energy: -254.172
where: short stacking energy: -136.185
Base-Backbone interact. energy: -1.843
local terms energy: -249.917311
where:
bonds (distance) C4'-P energy: -60.390
bonds (distance) P-C4' energy: -63.156
flat angles C4'-P-C4' energy: -50.299
flat angles P-C4'-P energy: -53.512
tors. eta vs tors. theta energy: -22.559
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 197
Temperature: 1.250000
Total energy: -504.246057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.246057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.379765 (E_RNA)
where:
Base-Base interactions energy: -262.648
where: short stacking energy: -120.540
Base-Backbone interact. energy: 1.997
local terms energy: -243.729111
where:
bonds (distance) C4'-P energy: -56.124
bonds (distance) P-C4' energy: -57.683
flat angles C4'-P-C4' energy: -58.362
flat angles P-C4'-P energy: -45.961
tors. eta vs tors. theta energy: -25.599
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 197
Temperature: 1.300000
Total energy: -463.134487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.134487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.274589 (E_RNA)
where:
Base-Base interactions energy: -247.923
where: short stacking energy: -135.893
Base-Backbone interact. energy: 0.752
local terms energy: -217.104068
where:
bonds (distance) C4'-P energy: -54.434
bonds (distance) P-C4' energy: -56.519
flat angles C4'-P-C4' energy: -60.379
flat angles P-C4'-P energy: -27.643
tors. eta vs tors. theta energy: -18.130
Dist. restrs. and SS energy: 1.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -433.113833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.113833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.201601 (E_RNA)
where:
Base-Base interactions energy: -233.733
where: short stacking energy: -114.787
Base-Backbone interact. energy: -1.188
local terms energy: -198.280877
where:
bonds (distance) C4'-P energy: -55.237
bonds (distance) P-C4' energy: -57.956
flat angles C4'-P-C4' energy: -42.536
flat angles P-C4'-P energy: -30.338
tors. eta vs tors. theta energy: -12.214
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -1039.725171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.725171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.032343 (E_RNA)
where:
Base-Base interactions energy: -696.050
where: short stacking energy: -308.071
Base-Backbone interact. energy: 2.633
local terms energy: -346.614934
where:
bonds (distance) C4'-P energy: -66.719
bonds (distance) P-C4' energy: -75.366
flat angles C4'-P-C4' energy: -69.873
flat angles P-C4'-P energy: -42.444
tors. eta vs tors. theta energy: -92.212
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 198
Temperature: 0.950000
Total energy: -982.055275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.055275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.339517 (E_RNA)
where:
Base-Base interactions energy: -638.909
where: short stacking energy: -302.169
Base-Backbone interact. energy: -4.582
local terms energy: -338.848816
where:
bonds (distance) C4'-P energy: -61.754
bonds (distance) P-C4' energy: -68.730
flat angles C4'-P-C4' energy: -75.186
flat angles P-C4'-P energy: -44.471
tors. eta vs tors. theta energy: -88.707
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 198
Temperature: 1.000000
Total energy: -945.994582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.994582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.482222 (E_RNA)
where:
Base-Base interactions energy: -615.406
where: short stacking energy: -287.882
Base-Backbone interact. energy: 0.405
local terms energy: -331.481561
where:
bonds (distance) C4'-P energy: -70.567
bonds (distance) P-C4' energy: -69.444
flat angles C4'-P-C4' energy: -65.335
flat angles P-C4'-P energy: -46.864
tors. eta vs tors. theta energy: -79.272
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 198
Temperature: 1.050000
Total energy: -802.307023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.307023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.436889 (E_RNA)
where:
Base-Base interactions energy: -485.362
where: short stacking energy: -224.264
Base-Backbone interact. energy: 1.436
local terms energy: -318.511263
where:
bonds (distance) C4'-P energy: -61.331
bonds (distance) P-C4' energy: -64.885
flat angles C4'-P-C4' energy: -71.253
flat angles P-C4'-P energy: -44.928
tors. eta vs tors. theta energy: -76.114
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 198
Temperature: 1.100000
Total energy: -599.842115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.842115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.254677 (E_RNA)
where:
Base-Base interactions energy: -333.191
where: short stacking energy: -178.214
Base-Backbone interact. energy: 0.071
local terms energy: -267.134575
where:
bonds (distance) C4'-P energy: -67.705
bonds (distance) P-C4' energy: -58.724
flat angles C4'-P-C4' energy: -69.192
flat angles P-C4'-P energy: -28.787
tors. eta vs tors. theta energy: -42.726
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 198
Temperature: 1.150000
Total energy: -574.739846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.739846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.117098 (E_RNA)
where:
Base-Base interactions energy: -312.602
where: short stacking energy: -151.527
Base-Backbone interact. energy: -0.898
local terms energy: -261.617461
where:
bonds (distance) C4'-P energy: -47.995
bonds (distance) P-C4' energy: -64.833
flat angles C4'-P-C4' energy: -64.841
flat angles P-C4'-P energy: -51.896
tors. eta vs tors. theta energy: -32.054
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 198
Temperature: 1.200000
Total energy: -533.707529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.707529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.495755 (E_RNA)
where:
Base-Base interactions energy: -280.178
where: short stacking energy: -155.589
Base-Backbone interact. energy: -0.227
local terms energy: -254.091388
where:
bonds (distance) C4'-P energy: -58.894
bonds (distance) P-C4' energy: -64.597
flat angles C4'-P-C4' energy: -64.639
flat angles P-C4'-P energy: -43.716
tors. eta vs tors. theta energy: -22.247
Dist. restrs. and SS energy: 0.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 198
Temperature: 1.250000
Total energy: -479.297825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.297825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.613145 (E_RNA)
where:
Base-Base interactions energy: -274.517
where: short stacking energy: -122.064
Base-Backbone interact. energy: 3.255
local terms energy: -208.351431
where:
bonds (distance) C4'-P energy: -51.253
bonds (distance) P-C4' energy: -56.410
flat angles C4'-P-C4' energy: -57.579
flat angles P-C4'-P energy: -30.327
tors. eta vs tors. theta energy: -12.782
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 198
Temperature: 1.300000
Total energy: -457.288352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.288352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.505616 (E_RNA)
where:
Base-Base interactions energy: -245.935
where: short stacking energy: -110.083
Base-Backbone interact. energy: 0.142
local terms energy: -212.712170
where:
bonds (distance) C4'-P energy: -60.221
bonds (distance) P-C4' energy: -63.539
flat angles C4'-P-C4' energy: -60.913
flat angles P-C4'-P energy: -30.363
tors. eta vs tors. theta energy: 2.323
Dist. restrs. and SS energy: 1.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -426.794152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.794152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.931566 (E_RNA)
where:
Base-Base interactions energy: -227.392
where: short stacking energy: -115.856
Base-Backbone interact. energy: -0.483
local terms energy: -199.056514
where:
bonds (distance) C4'-P energy: -59.629
bonds (distance) P-C4' energy: -51.794
flat angles C4'-P-C4' energy: -45.300
flat angles P-C4'-P energy: -33.864
tors. eta vs tors. theta energy: -8.469
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -1027.549507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.549507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.650889 (E_RNA)
where:
Base-Base interactions energy: -683.697
where: short stacking energy: -310.771
Base-Backbone interact. energy: 5.539
local terms energy: -349.493551
where:
bonds (distance) C4'-P energy: -64.221
bonds (distance) P-C4' energy: -70.652
flat angles C4'-P-C4' energy: -72.032
flat angles P-C4'-P energy: -50.796
tors. eta vs tors. theta energy: -91.793
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 199
Temperature: 0.950000
Total energy: -981.279630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.279630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.318825 (E_RNA)
where:
Base-Base interactions energy: -634.646
where: short stacking energy: -301.117
Base-Backbone interact. energy: -1.393
local terms energy: -345.279785
where:
bonds (distance) C4'-P energy: -70.261
bonds (distance) P-C4' energy: -68.172
flat angles C4'-P-C4' energy: -75.981
flat angles P-C4'-P energy: -47.713
tors. eta vs tors. theta energy: -83.153
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 199
Temperature: 1.000000
Total energy: -941.581687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.581687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.707272 (E_RNA)
where:
Base-Base interactions energy: -613.517
where: short stacking energy: -272.768
Base-Backbone interact. energy: -1.669
local terms energy: -326.520477
where:
bonds (distance) C4'-P energy: -61.518
bonds (distance) P-C4' energy: -65.502
flat angles C4'-P-C4' energy: -67.208
flat angles P-C4'-P energy: -42.008
tors. eta vs tors. theta energy: -90.284
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 199
Temperature: 1.050000
Total energy: -834.229378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.229378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.310749 (E_RNA)
where:
Base-Base interactions energy: -527.455
where: short stacking energy: -242.491
Base-Backbone interact. energy: 0.128
local terms energy: -306.984222
where:
bonds (distance) C4'-P energy: -65.314
bonds (distance) P-C4' energy: -77.115
flat angles C4'-P-C4' energy: -66.093
flat angles P-C4'-P energy: -32.291
tors. eta vs tors. theta energy: -66.170
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 199
Temperature: 1.100000
Total energy: -616.610957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.610957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.858504 (E_RNA)
where:
Base-Base interactions energy: -356.714
where: short stacking energy: -193.683
Base-Backbone interact. energy: -2.200
local terms energy: -257.945191
where:
bonds (distance) C4'-P energy: -66.580
bonds (distance) P-C4' energy: -58.548
flat angles C4'-P-C4' energy: -51.774
flat angles P-C4'-P energy: -42.320
tors. eta vs tors. theta energy: -38.723
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 199
Temperature: 1.150000
Total energy: -601.748577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.748577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.850128 (E_RNA)
where:
Base-Base interactions energy: -357.281
where: short stacking energy: -175.586
Base-Backbone interact. energy: 2.358
local terms energy: -246.927195
where:
bonds (distance) C4'-P energy: -60.303
bonds (distance) P-C4' energy: -68.173
flat angles C4'-P-C4' energy: -52.183
flat angles P-C4'-P energy: -35.774
tors. eta vs tors. theta energy: -30.494
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 199
Temperature: 1.200000
Total energy: -509.071372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.071372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.203471 (E_RNA)
where:
Base-Base interactions energy: -273.080
where: short stacking energy: -142.487
Base-Backbone interact. energy: 0.471
local terms energy: -236.595029
where:
bonds (distance) C4'-P energy: -52.889
bonds (distance) P-C4' energy: -70.534
flat angles C4'-P-C4' energy: -58.203
flat angles P-C4'-P energy: -44.151
tors. eta vs tors. theta energy: -10.818
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 199
Temperature: 1.250000
Total energy: -461.377248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.377248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.011774 (E_RNA)
where:
Base-Base interactions energy: -250.359
where: short stacking energy: -120.462
Base-Backbone interact. energy: -0.139
local terms energy: -211.513396
where:
bonds (distance) C4'-P energy: -57.334
bonds (distance) P-C4' energy: -49.462
flat angles C4'-P-C4' energy: -54.618
flat angles P-C4'-P energy: -29.284
tors. eta vs tors. theta energy: -20.816
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 199
Temperature: 1.300000
Total energy: -447.474548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.474548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.370601 (E_RNA)
where:
Base-Base interactions energy: -225.024
where: short stacking energy: -123.334
Base-Backbone interact. energy: 0.288
local terms energy: -223.634795
where:
bonds (distance) C4'-P energy: -67.819
bonds (distance) P-C4' energy: -56.009
flat angles C4'-P-C4' energy: -50.408
flat angles P-C4'-P energy: -34.258
tors. eta vs tors. theta energy: -15.140
Dist. restrs. and SS energy: 0.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -458.442646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.442646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.782534 (E_RNA)
where:
Base-Base interactions energy: -254.943
where: short stacking energy: -132.898
Base-Backbone interact. energy: 0.119
local terms energy: -204.958828
where:
bonds (distance) C4'-P energy: -64.403
bonds (distance) P-C4' energy: -57.550
flat angles C4'-P-C4' energy: -49.127
flat angles P-C4'-P energy: -22.897
tors. eta vs tors. theta energy: -10.981
Dist. restrs. and SS energy: 1.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -1044.773895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.773895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.939187 (E_RNA)
where:
Base-Base interactions energy: -689.149
where: short stacking energy: -303.568
Base-Backbone interact. energy: 0.929
local terms energy: -356.718497
where:
bonds (distance) C4'-P energy: -67.746
bonds (distance) P-C4' energy: -67.914
flat angles C4'-P-C4' energy: -74.631
flat angles P-C4'-P energy: -55.627
tors. eta vs tors. theta energy: -90.800
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 200
Temperature: 0.950000
Total energy: -980.987504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.987504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.697362 (E_RNA)
where:
Base-Base interactions energy: -632.097
where: short stacking energy: -278.259
Base-Backbone interact. energy: -3.067
local terms energy: -346.532609
where:
bonds (distance) C4'-P energy: -62.289
bonds (distance) P-C4' energy: -78.033
flat angles C4'-P-C4' energy: -74.177
flat angles P-C4'-P energy: -50.073
tors. eta vs tors. theta energy: -81.961
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 200
Temperature: 1.000000
Total energy: -931.216982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.216982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.718160 (E_RNA)
where:
Base-Base interactions energy: -604.785
where: short stacking energy: -273.859
Base-Backbone interact. energy: -0.022
local terms energy: -326.910782
where:
bonds (distance) C4'-P energy: -60.267
bonds (distance) P-C4' energy: -73.194
flat angles C4'-P-C4' energy: -65.572
flat angles P-C4'-P energy: -47.286
tors. eta vs tors. theta energy: -80.591
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 200
Temperature: 1.050000
Total energy: -830.693803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.693803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.824219 (E_RNA)
where:
Base-Base interactions energy: -518.745
where: short stacking energy: -257.561
Base-Backbone interact. energy: -1.067
local terms energy: -311.012379
where:
bonds (distance) C4'-P energy: -55.488
bonds (distance) P-C4' energy: -70.383
flat angles C4'-P-C4' energy: -75.284
flat angles P-C4'-P energy: -46.503
tors. eta vs tors. theta energy: -63.355
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 200
Temperature: 1.100000
Total energy: -641.556180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.556180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.875790 (E_RNA)
where:
Base-Base interactions energy: -352.877
where: short stacking energy: -181.929
Base-Backbone interact. energy: 0.679
local terms energy: -289.677959
where:
bonds (distance) C4'-P energy: -58.122
bonds (distance) P-C4' energy: -79.114
flat angles C4'-P-C4' energy: -65.136
flat angles P-C4'-P energy: -40.358
tors. eta vs tors. theta energy: -46.948
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 200
Temperature: 1.150000
Total energy: -601.788312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.788312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.820598 (E_RNA)
where:
Base-Base interactions energy: -339.910
where: short stacking energy: -166.936
Base-Backbone interact. energy: -1.711
local terms energy: -260.199391
where:
bonds (distance) C4'-P energy: -47.298
bonds (distance) P-C4' energy: -67.955
flat angles C4'-P-C4' energy: -68.653
flat angles P-C4'-P energy: -42.711
tors. eta vs tors. theta energy: -33.583
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 200
Temperature: 1.200000
Total energy: -508.390923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.390923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.665816 (E_RNA)
where:
Base-Base interactions energy: -281.998
where: short stacking energy: -133.321
Base-Backbone interact. energy: -0.888
local terms energy: -225.778996
where:
bonds (distance) C4'-P energy: -63.465
bonds (distance) P-C4' energy: -55.857
flat angles C4'-P-C4' energy: -62.595
flat angles P-C4'-P energy: -31.491
tors. eta vs tors. theta energy: -12.371
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 200
Temperature: 1.250000
Total energy: -478.444935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.444935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.664208 (E_RNA)
where:
Base-Base interactions energy: -256.678
where: short stacking energy: -113.838
Base-Backbone interact. energy: -0.798
local terms energy: -221.187751
where:
bonds (distance) C4'-P energy: -68.287
bonds (distance) P-C4' energy: -58.051
flat angles C4'-P-C4' energy: -57.024
flat angles P-C4'-P energy: -26.319
tors. eta vs tors. theta energy: -11.507
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 200
Temperature: 1.300000
Total energy: -464.319397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.319397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.019081 (E_RNA)
where:
Base-Base interactions energy: -249.620
where: short stacking energy: -124.221
Base-Backbone interact. energy: 0.972
local terms energy: -216.370310
where:
bonds (distance) C4'-P energy: -51.724
bonds (distance) P-C4' energy: -68.115
flat angles C4'-P-C4' energy: -51.685
flat angles P-C4'-P energy: -22.213
tors. eta vs tors. theta energy: -22.634
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -439.068562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.068562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.216767 (E_RNA)
where:
Base-Base interactions energy: -242.824
where: short stacking energy: -123.140
Base-Backbone interact. energy: 3.597
local terms energy: -199.989463
where:
bonds (distance) C4'-P energy: -48.415
bonds (distance) P-C4' energy: -58.443
flat angles C4'-P-C4' energy: -46.803
flat angles P-C4'-P energy: -31.458
tors. eta vs tors. theta energy: -14.870
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -1031.026631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.026631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.242886 (E_RNA)
where:
Base-Base interactions energy: -666.847
where: short stacking energy: -301.128
Base-Backbone interact. energy: -0.968
local terms energy: -363.428307
where:
bonds (distance) C4'-P energy: -67.226
bonds (distance) P-C4' energy: -69.206
flat angles C4'-P-C4' energy: -76.929
flat angles P-C4'-P energy: -55.899
tors. eta vs tors. theta energy: -94.168
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 201
Temperature: 0.950000
Total energy: -1006.761341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.761341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.943718 (E_RNA)
where:
Base-Base interactions energy: -646.919
where: short stacking energy: -282.925
Base-Backbone interact. energy: -1.683
local terms energy: -358.341012
where:
bonds (distance) C4'-P energy: -80.372
bonds (distance) P-C4' energy: -63.897
flat angles C4'-P-C4' energy: -80.701
flat angles P-C4'-P energy: -50.799
tors. eta vs tors. theta energy: -82.572
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 201
Temperature: 1.000000
Total energy: -916.926548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.926548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.009337 (E_RNA)
where:
Base-Base interactions energy: -581.812
where: short stacking energy: -260.293
Base-Backbone interact. energy: -1.117
local terms energy: -334.080464
where:
bonds (distance) C4'-P energy: -69.272
bonds (distance) P-C4' energy: -66.316
flat angles C4'-P-C4' energy: -73.684
flat angles P-C4'-P energy: -50.078
tors. eta vs tors. theta energy: -74.730
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 201
Temperature: 1.050000
Total energy: -836.067154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.067154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.177237 (E_RNA)
where:
Base-Base interactions energy: -540.820
where: short stacking energy: -255.685
Base-Backbone interact. energy: -1.752
local terms energy: -293.605536
where:
bonds (distance) C4'-P energy: -63.431
bonds (distance) P-C4' energy: -47.405
flat angles C4'-P-C4' energy: -67.832
flat angles P-C4'-P energy: -47.414
tors. eta vs tors. theta energy: -67.523
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 201
Temperature: 1.100000
Total energy: -641.605914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.605914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.638476 (E_RNA)
where:
Base-Base interactions energy: -372.836
where: short stacking energy: -166.602
Base-Backbone interact. energy: -0.531
local terms energy: -268.271137
where:
bonds (distance) C4'-P energy: -61.756
bonds (distance) P-C4' energy: -65.984
flat angles C4'-P-C4' energy: -58.170
flat angles P-C4'-P energy: -40.082
tors. eta vs tors. theta energy: -42.281
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 201
Temperature: 1.150000
Total energy: -608.853941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.853941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.173303 (E_RNA)
where:
Base-Base interactions energy: -337.622
where: short stacking energy: -156.426
Base-Backbone interact. energy: -2.113
local terms energy: -269.437618
where:
bonds (distance) C4'-P energy: -59.604
bonds (distance) P-C4' energy: -66.193
flat angles C4'-P-C4' energy: -55.163
flat angles P-C4'-P energy: -53.485
tors. eta vs tors. theta energy: -34.994
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 201
Temperature: 1.200000
Total energy: -511.747566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.747566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.868363 (E_RNA)
where:
Base-Base interactions energy: -260.739
where: short stacking energy: -144.832
Base-Backbone interact. energy: 1.226
local terms energy: -252.355087
where:
bonds (distance) C4'-P energy: -58.833
bonds (distance) P-C4' energy: -72.981
flat angles C4'-P-C4' energy: -64.403
flat angles P-C4'-P energy: -29.087
tors. eta vs tors. theta energy: -27.051
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 201
Temperature: 1.250000
Total energy: -500.848727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.848727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.121415 (E_RNA)
where:
Base-Base interactions energy: -289.766
where: short stacking energy: -143.462
Base-Backbone interact. energy: 1.009
local terms energy: -212.363995
where:
bonds (distance) C4'-P energy: -51.898
bonds (distance) P-C4' energy: -51.953
flat angles C4'-P-C4' energy: -50.970
flat angles P-C4'-P energy: -30.123
tors. eta vs tors. theta energy: -27.420
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 201
Temperature: 1.300000
Total energy: -441.378774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.378774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.585039 (E_RNA)
where:
Base-Base interactions energy: -214.374
where: short stacking energy: -106.750
Base-Backbone interact. energy: -0.251
local terms energy: -226.960248
where:
bonds (distance) C4'-P energy: -59.799
bonds (distance) P-C4' energy: -68.650
flat angles C4'-P-C4' energy: -59.155
flat angles P-C4'-P energy: -35.096
tors. eta vs tors. theta energy: -4.261
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -416.337168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.337168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.859817 (E_RNA)
where:
Base-Base interactions energy: -217.849
where: short stacking energy: -93.586
Base-Backbone interact. energy: 0.248
local terms energy: -199.258557
where:
bonds (distance) C4'-P energy: -49.558
bonds (distance) P-C4' energy: -66.815
flat angles C4'-P-C4' energy: -43.752
flat angles P-C4'-P energy: -31.715
tors. eta vs tors. theta energy: -7.419
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -1027.217326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.217326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.278522 (E_RNA)
where:
Base-Base interactions energy: -687.351
where: short stacking energy: -313.052
Base-Backbone interact. energy: -0.513
local terms energy: -339.414913
where:
bonds (distance) C4'-P energy: -59.756
bonds (distance) P-C4' energy: -66.934
flat angles C4'-P-C4' energy: -77.769
flat angles P-C4'-P energy: -46.197
tors. eta vs tors. theta energy: -88.759
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 202
Temperature: 0.950000
Total energy: -998.080902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.080902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.755329 (E_RNA)
where:
Base-Base interactions energy: -646.928
where: short stacking energy: -312.181
Base-Backbone interact. energy: -3.224
local terms energy: -348.603334
where:
bonds (distance) C4'-P energy: -69.483
bonds (distance) P-C4' energy: -73.490
flat angles C4'-P-C4' energy: -64.796
flat angles P-C4'-P energy: -51.631
tors. eta vs tors. theta energy: -89.203
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 202
Temperature: 1.000000
Total energy: -938.801828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.801828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.267514 (E_RNA)
where:
Base-Base interactions energy: -590.506
where: short stacking energy: -305.467
Base-Backbone interact. energy: -1.135
local terms energy: -347.625928
where:
bonds (distance) C4'-P energy: -70.428
bonds (distance) P-C4' energy: -74.994
flat angles C4'-P-C4' energy: -68.640
flat angles P-C4'-P energy: -45.754
tors. eta vs tors. theta energy: -87.809
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 202
Temperature: 1.050000
Total energy: -812.942627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.942627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.457223 (E_RNA)
where:
Base-Base interactions energy: -494.862
where: short stacking energy: -215.057
Base-Backbone interact. energy: 2.275
local terms energy: -320.870715
where:
bonds (distance) C4'-P energy: -67.333
bonds (distance) P-C4' energy: -73.251
flat angles C4'-P-C4' energy: -71.349
flat angles P-C4'-P energy: -44.299
tors. eta vs tors. theta energy: -64.638
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 202
Temperature: 1.100000
Total energy: -682.827376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.827376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.904128 (E_RNA)
where:
Base-Base interactions energy: -402.859
where: short stacking energy: -184.968
Base-Backbone interact. energy: -1.624
local terms energy: -278.420986
where:
bonds (distance) C4'-P energy: -69.687
bonds (distance) P-C4' energy: -65.336
flat angles C4'-P-C4' energy: -61.766
flat angles P-C4'-P energy: -40.144
tors. eta vs tors. theta energy: -41.487
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 202
Temperature: 1.150000
Total energy: -616.249307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.249307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.441475 (E_RNA)
where:
Base-Base interactions energy: -359.064
where: short stacking energy: -185.076
Base-Backbone interact. energy: 1.982
local terms energy: -259.359804
where:
bonds (distance) C4'-P energy: -58.100
bonds (distance) P-C4' energy: -61.949
flat angles C4'-P-C4' energy: -68.498
flat angles P-C4'-P energy: -35.853
tors. eta vs tors. theta energy: -34.960
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 202
Temperature: 1.200000
Total energy: -524.084720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.084720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.526522 (E_RNA)
where:
Base-Base interactions energy: -295.688
where: short stacking energy: -149.948
Base-Backbone interact. energy: 0.025
local terms energy: -228.864187
where:
bonds (distance) C4'-P energy: -65.743
bonds (distance) P-C4' energy: -59.227
flat angles C4'-P-C4' energy: -49.912
flat angles P-C4'-P energy: -33.111
tors. eta vs tors. theta energy: -20.871
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 202
Temperature: 1.250000
Total energy: -475.495508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.495508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.191558 (E_RNA)
where:
Base-Base interactions energy: -244.427
where: short stacking energy: -119.874
Base-Backbone interact. energy: 3.084
local terms energy: -234.849239
where:
bonds (distance) C4'-P energy: -69.945
bonds (distance) P-C4' energy: -55.409
flat angles C4'-P-C4' energy: -56.466
flat angles P-C4'-P energy: -43.064
tors. eta vs tors. theta energy: -9.965
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 202
Temperature: 1.300000
Total energy: -472.798295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.798295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.058173 (E_RNA)
where:
Base-Base interactions energy: -263.958
where: short stacking energy: -149.627
Base-Backbone interact. energy: -0.919
local terms energy: -208.180837
where:
bonds (distance) C4'-P energy: -46.922
bonds (distance) P-C4' energy: -57.813
flat angles C4'-P-C4' energy: -47.800
flat angles P-C4'-P energy: -28.365
tors. eta vs tors. theta energy: -27.281
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -436.460687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.460687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.222336 (E_RNA)
where:
Base-Base interactions energy: -233.997
where: short stacking energy: -116.487
Base-Backbone interact. energy: -1.523
local terms energy: -201.702294
where:
bonds (distance) C4'-P energy: -43.309
bonds (distance) P-C4' energy: -64.676
flat angles C4'-P-C4' energy: -52.727
flat angles P-C4'-P energy: -25.748
tors. eta vs tors. theta energy: -15.243
Dist. restrs. and SS energy: 0.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -1028.146065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.146065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.191961 (E_RNA)
where:
Base-Base interactions energy: -679.473
where: short stacking energy: -307.085
Base-Backbone interact. energy: 4.020
local terms energy: -352.738993
where:
bonds (distance) C4'-P energy: -72.304
bonds (distance) P-C4' energy: -74.491
flat angles C4'-P-C4' energy: -71.215
flat angles P-C4'-P energy: -48.833
tors. eta vs tors. theta energy: -85.896
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 203
Temperature: 0.950000
Total energy: -1005.944683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.944683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.094862 (E_RNA)
where:
Base-Base interactions energy: -665.306
where: short stacking energy: -306.221
Base-Backbone interact. energy: -1.882
local terms energy: -338.906399
where:
bonds (distance) C4'-P energy: -61.198
bonds (distance) P-C4' energy: -68.219
flat angles C4'-P-C4' energy: -75.135
flat angles P-C4'-P energy: -43.258
tors. eta vs tors. theta energy: -91.097
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 203
Temperature: 1.000000
Total energy: -955.976707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.976707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.558235 (E_RNA)
where:
Base-Base interactions energy: -613.796
where: short stacking energy: -297.047
Base-Backbone interact. energy: -1.520
local terms energy: -341.242259
where:
bonds (distance) C4'-P energy: -62.048
bonds (distance) P-C4' energy: -60.969
flat angles C4'-P-C4' energy: -72.147
flat angles P-C4'-P energy: -50.138
tors. eta vs tors. theta energy: -95.941
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 203
Temperature: 1.050000
Total energy: -803.487696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.487696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.955002 (E_RNA)
where:
Base-Base interactions energy: -498.068
where: short stacking energy: -215.847
Base-Backbone interact. energy: -0.859
local terms energy: -305.027728
where:
bonds (distance) C4'-P energy: -61.737
bonds (distance) P-C4' energy: -75.634
flat angles C4'-P-C4' energy: -64.652
flat angles P-C4'-P energy: -52.399
tors. eta vs tors. theta energy: -50.605
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 203
Temperature: 1.100000
Total energy: -648.477332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.477332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.228298 (E_RNA)
where:
Base-Base interactions energy: -386.615
where: short stacking energy: -197.529
Base-Backbone interact. energy: -1.080
local terms energy: -261.533080
where:
bonds (distance) C4'-P energy: -47.543
bonds (distance) P-C4' energy: -64.467
flat angles C4'-P-C4' energy: -57.562
flat angles P-C4'-P energy: -48.264
tors. eta vs tors. theta energy: -43.697
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 203
Temperature: 1.150000
Total energy: -574.790940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.790940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.160317 (E_RNA)
where:
Base-Base interactions energy: -315.937
where: short stacking energy: -155.253
Base-Backbone interact. energy: 4.824
local terms energy: -264.047008
where:
bonds (distance) C4'-P energy: -62.410
bonds (distance) P-C4' energy: -70.070
flat angles C4'-P-C4' energy: -55.772
flat angles P-C4'-P energy: -39.410
tors. eta vs tors. theta energy: -36.385
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 203
Temperature: 1.200000
Total energy: -520.652191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.652191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.449532 (E_RNA)
where:
Base-Base interactions energy: -291.153
where: short stacking energy: -155.787
Base-Backbone interact. energy: -0.243
local terms energy: -230.052837
where:
bonds (distance) C4'-P energy: -58.342
bonds (distance) P-C4' energy: -53.861
flat angles C4'-P-C4' energy: -60.425
flat angles P-C4'-P energy: -35.671
tors. eta vs tors. theta energy: -21.753
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 203
Temperature: 1.250000
Total energy: -476.794218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.794218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.043648 (E_RNA)
where:
Base-Base interactions energy: -262.055
where: short stacking energy: -144.557
Base-Backbone interact. energy: -0.777
local terms energy: -214.211185
where:
bonds (distance) C4'-P energy: -59.391
bonds (distance) P-C4' energy: -60.519
flat angles C4'-P-C4' energy: -55.461
flat angles P-C4'-P energy: -35.625
tors. eta vs tors. theta energy: -3.215
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 203
Temperature: 1.300000
Total energy: -466.123778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.123778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.686878 (E_RNA)
where:
Base-Base interactions energy: -245.134
where: short stacking energy: -127.136
Base-Backbone interact. energy: -1.798
local terms energy: -219.755044
where:
bonds (distance) C4'-P energy: -49.821
bonds (distance) P-C4' energy: -64.827
flat angles C4'-P-C4' energy: -47.750
flat angles P-C4'-P energy: -36.799
tors. eta vs tors. theta energy: -20.558
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -427.602203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.602203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.244162 (E_RNA)
where:
Base-Base interactions energy: -201.908
where: short stacking energy: -93.053
Base-Backbone interact. energy: 2.101
local terms energy: -228.437148
where:
bonds (distance) C4'-P energy: -69.745
bonds (distance) P-C4' energy: -58.870
flat angles C4'-P-C4' energy: -57.923
flat angles P-C4'-P energy: -33.917
tors. eta vs tors. theta energy: -7.983
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -1020.180169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.180169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.320276 (E_RNA)
where:
Base-Base interactions energy: -665.573
where: short stacking energy: -289.243
Base-Backbone interact. energy: -0.371
local terms energy: -354.376030
where:
bonds (distance) C4'-P energy: -72.056
bonds (distance) P-C4' energy: -69.176
flat angles C4'-P-C4' energy: -71.037
flat angles P-C4'-P energy: -53.187
tors. eta vs tors. theta energy: -88.920
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 204
Temperature: 0.950000
Total energy: -993.032364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.032364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.423633 (E_RNA)
where:
Base-Base interactions energy: -650.146
where: short stacking energy: -289.318
Base-Backbone interact. energy: -2.730
local terms energy: -340.548066
where:
bonds (distance) C4'-P energy: -66.643
bonds (distance) P-C4' energy: -66.169
flat angles C4'-P-C4' energy: -70.206
flat angles P-C4'-P energy: -51.599
tors. eta vs tors. theta energy: -85.931
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 204
Temperature: 1.000000
Total energy: -920.472347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.472347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.647550 (E_RNA)
where:
Base-Base interactions energy: -584.033
where: short stacking energy: -259.259
Base-Backbone interact. energy: -0.093
local terms energy: -336.521471
where:
bonds (distance) C4'-P energy: -71.828
bonds (distance) P-C4' energy: -66.451
flat angles C4'-P-C4' energy: -72.207
flat angles P-C4'-P energy: -43.367
tors. eta vs tors. theta energy: -82.669
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 204
Temperature: 1.050000
Total energy: -844.317628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.317628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.579565 (E_RNA)
where:
Base-Base interactions energy: -547.144
where: short stacking energy: -249.434
Base-Backbone interact. energy: 1.756
local terms energy: -299.191450
where:
bonds (distance) C4'-P energy: -69.292
bonds (distance) P-C4' energy: -65.485
flat angles C4'-P-C4' energy: -55.296
flat angles P-C4'-P energy: -35.024
tors. eta vs tors. theta energy: -74.094
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 204
Temperature: 1.100000
Total energy: -665.768127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.768127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.378946 (E_RNA)
where:
Base-Base interactions energy: -373.921
where: short stacking energy: -211.802
Base-Backbone interact. energy: -1.081
local terms energy: -291.376710
where:
bonds (distance) C4'-P energy: -54.550
bonds (distance) P-C4' energy: -59.662
flat angles C4'-P-C4' energy: -72.431
flat angles P-C4'-P energy: -47.654
tors. eta vs tors. theta energy: -57.081
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 204
Temperature: 1.150000
Total energy: -580.597594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.597594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.818307 (E_RNA)
where:
Base-Base interactions energy: -319.814
where: short stacking energy: -149.744
Base-Backbone interact. energy: 1.867
local terms energy: -262.870801
where:
bonds (distance) C4'-P energy: -66.646
bonds (distance) P-C4' energy: -67.224
flat angles C4'-P-C4' energy: -52.806
flat angles P-C4'-P energy: -49.592
tors. eta vs tors. theta energy: -26.603
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 204
Temperature: 1.200000
Total energy: -489.274367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.274367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.456131 (E_RNA)
where:
Base-Base interactions energy: -256.259
where: short stacking energy: -140.541
Base-Backbone interact. energy: -1.155
local terms energy: -232.043086
where:
bonds (distance) C4'-P energy: -62.833
bonds (distance) P-C4' energy: -60.900
flat angles C4'-P-C4' energy: -49.625
flat angles P-C4'-P energy: -39.187
tors. eta vs tors. theta energy: -19.497
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 204
Temperature: 1.250000
Total energy: -479.753263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.753263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.854218 (E_RNA)
where:
Base-Base interactions energy: -252.544
where: short stacking energy: -119.974
Base-Backbone interact. energy: -0.138
local terms energy: -227.171947
where:
bonds (distance) C4'-P energy: -53.648
bonds (distance) P-C4' energy: -63.729
flat angles C4'-P-C4' energy: -52.472
flat angles P-C4'-P energy: -37.190
tors. eta vs tors. theta energy: -20.133
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 204
Temperature: 1.300000
Total energy: -447.867701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.867701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.931536 (E_RNA)
where:
Base-Base interactions energy: -256.799
where: short stacking energy: -129.171
Base-Backbone interact. energy: -0.424
local terms energy: -190.708107
where:
bonds (distance) C4'-P energy: -52.540
bonds (distance) P-C4' energy: -56.230
flat angles C4'-P-C4' energy: -36.094
flat angles P-C4'-P energy: -28.468
tors. eta vs tors. theta energy: -17.376
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -445.749638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.749638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.295931 (E_RNA)
where:
Base-Base interactions energy: -248.567
where: short stacking energy: -127.444
Base-Backbone interact. energy: 0.201
local terms energy: -197.929802
where:
bonds (distance) C4'-P energy: -62.240
bonds (distance) P-C4' energy: -49.303
flat angles C4'-P-C4' energy: -43.295
flat angles P-C4'-P energy: -37.322
tors. eta vs tors. theta energy: -5.770
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -1016.335929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.335929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.671800 (E_RNA)
where:
Base-Base interactions energy: -650.752
where: short stacking energy: -306.516
Base-Backbone interact. energy: -0.643
local terms energy: -365.276891
where:
bonds (distance) C4'-P energy: -70.253
bonds (distance) P-C4' energy: -72.554
flat angles C4'-P-C4' energy: -80.969
flat angles P-C4'-P energy: -54.540
tors. eta vs tors. theta energy: -86.960
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 205
Temperature: 0.950000
Total energy: -998.470424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.470424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.601137 (E_RNA)
where:
Base-Base interactions energy: -649.427
where: short stacking energy: -282.520
Base-Backbone interact. energy: -1.624
local terms energy: -347.550184
where:
bonds (distance) C4'-P energy: -57.085
bonds (distance) P-C4' energy: -76.051
flat angles C4'-P-C4' energy: -71.142
flat angles P-C4'-P energy: -56.603
tors. eta vs tors. theta energy: -86.669
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 205
Temperature: 1.000000
Total energy: -932.983027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.983027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.192699 (E_RNA)
where:
Base-Base interactions energy: -599.844
where: short stacking energy: -276.603
Base-Backbone interact. energy: -0.864
local terms energy: -332.484213
where:
bonds (distance) C4'-P energy: -63.596
bonds (distance) P-C4' energy: -64.484
flat angles C4'-P-C4' energy: -74.142
flat angles P-C4'-P energy: -51.205
tors. eta vs tors. theta energy: -79.058
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 205
Temperature: 1.050000
Total energy: -852.675882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.675882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.947827 (E_RNA)
where:
Base-Base interactions energy: -540.242
where: short stacking energy: -242.769
Base-Backbone interact. energy: -1.468
local terms energy: -311.237780
where:
bonds (distance) C4'-P energy: -60.409
bonds (distance) P-C4' energy: -65.524
flat angles C4'-P-C4' energy: -68.179
flat angles P-C4'-P energy: -37.707
tors. eta vs tors. theta energy: -79.418
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 205
Temperature: 1.100000
Total energy: -702.584997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.584997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.765829 (E_RNA)
where:
Base-Base interactions energy: -397.254
where: short stacking energy: -225.392
Base-Backbone interact. energy: -1.753
local terms energy: -303.758622
where:
bonds (distance) C4'-P energy: -58.135
bonds (distance) P-C4' energy: -65.113
flat angles C4'-P-C4' energy: -73.635
flat angles P-C4'-P energy: -46.267
tors. eta vs tors. theta energy: -60.609
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 205
Temperature: 1.150000
Total energy: -570.316648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.316648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.610666 (E_RNA)
where:
Base-Base interactions energy: -320.456
where: short stacking energy: -166.275
Base-Backbone interact. energy: -1.134
local terms energy: -249.020302
where:
bonds (distance) C4'-P energy: -60.035
bonds (distance) P-C4' energy: -54.832
flat angles C4'-P-C4' energy: -55.387
flat angles P-C4'-P energy: -49.220
tors. eta vs tors. theta energy: -29.546
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 205
Temperature: 1.200000
Total energy: -480.819927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.819927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.930116 (E_RNA)
where:
Base-Base interactions energy: -244.969
where: short stacking energy: -123.764
Base-Backbone interact. energy: 0.324
local terms energy: -236.284988
where:
bonds (distance) C4'-P energy: -66.880
bonds (distance) P-C4' energy: -62.000
flat angles C4'-P-C4' energy: -60.551
flat angles P-C4'-P energy: -40.216
tors. eta vs tors. theta energy: -6.639
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 205
Temperature: 1.250000
Total energy: -490.927822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.927822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.795244 (E_RNA)
where:
Base-Base interactions energy: -263.246
where: short stacking energy: -131.723
Base-Backbone interact. energy: 1.177
local terms energy: -229.725987
where:
bonds (distance) C4'-P energy: -56.409
bonds (distance) P-C4' energy: -53.442
flat angles C4'-P-C4' energy: -60.028
flat angles P-C4'-P energy: -40.675
tors. eta vs tors. theta energy: -19.172
Dist. restrs. and SS energy: 0.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 205
Temperature: 1.300000
Total energy: -499.879882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.879882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.365877 (E_RNA)
where:
Base-Base interactions energy: -289.509
where: short stacking energy: -137.380
Base-Backbone interact. energy: 1.355
local terms energy: -212.211955
where:
bonds (distance) C4'-P energy: -62.828
bonds (distance) P-C4' energy: -53.342
flat angles C4'-P-C4' energy: -46.865
flat angles P-C4'-P energy: -35.420
tors. eta vs tors. theta energy: -13.757
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -429.330902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.330902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.521974 (E_RNA)
where:
Base-Base interactions energy: -228.867
where: short stacking energy: -118.569
Base-Backbone interact. energy: 0.281
local terms energy: -200.935556
where:
bonds (distance) C4'-P energy: -54.169
bonds (distance) P-C4' energy: -60.502
flat angles C4'-P-C4' energy: -54.854
flat angles P-C4'-P energy: -18.318
tors. eta vs tors. theta energy: -13.092
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -1063.553606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.553606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.568310 (E_RNA)
where:
Base-Base interactions energy: -707.143
where: short stacking energy: -309.472
Base-Backbone interact. energy: -0.802
local terms energy: -355.623322
where:
bonds (distance) C4'-P energy: -62.925
bonds (distance) P-C4' energy: -70.373
flat angles C4'-P-C4' energy: -81.569
flat angles P-C4'-P energy: -44.156
tors. eta vs tors. theta energy: -96.600
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 206
Temperature: 0.950000
Total energy: -1005.634259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.634259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.849149 (E_RNA)
where:
Base-Base interactions energy: -685.077
where: short stacking energy: -298.595
Base-Backbone interact. energy: 2.705
local terms energy: -323.477485
where:
bonds (distance) C4'-P energy: -67.641
bonds (distance) P-C4' energy: -60.094
flat angles C4'-P-C4' energy: -64.006
flat angles P-C4'-P energy: -48.097
tors. eta vs tors. theta energy: -83.639
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 206
Temperature: 1.000000
Total energy: -940.087092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.087092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.270746 (E_RNA)
where:
Base-Base interactions energy: -613.707
where: short stacking energy: -277.556
Base-Backbone interact. energy: -0.503
local terms energy: -326.060909
where:
bonds (distance) C4'-P energy: -53.527
bonds (distance) P-C4' energy: -63.475
flat angles C4'-P-C4' energy: -74.566
flat angles P-C4'-P energy: -45.607
tors. eta vs tors. theta energy: -88.886
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 206
Temperature: 1.050000
Total energy: -830.540692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.540692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.004395 (E_RNA)
where:
Base-Base interactions energy: -530.822
where: short stacking energy: -256.617
Base-Backbone interact. energy: -1.312
local terms energy: -298.870935
where:
bonds (distance) C4'-P energy: -51.611
bonds (distance) P-C4' energy: -66.282
flat angles C4'-P-C4' energy: -69.832
flat angles P-C4'-P energy: -43.432
tors. eta vs tors. theta energy: -67.715
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 206
Temperature: 1.100000
Total energy: -697.134364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.134364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.411448 (E_RNA)
where:
Base-Base interactions energy: -418.828
where: short stacking energy: -218.681
Base-Backbone interact. energy: 0.453
local terms energy: -279.036409
where:
bonds (distance) C4'-P energy: -62.499
bonds (distance) P-C4' energy: -66.865
flat angles C4'-P-C4' energy: -58.771
flat angles P-C4'-P energy: -39.077
tors. eta vs tors. theta energy: -51.824
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 206
Temperature: 1.150000
Total energy: -574.204124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.204124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.550767 (E_RNA)
where:
Base-Base interactions energy: -307.711
where: short stacking energy: -159.774
Base-Backbone interact. energy: -0.283
local terms energy: -266.556936
where:
bonds (distance) C4'-P energy: -61.400
bonds (distance) P-C4' energy: -70.961
flat angles C4'-P-C4' energy: -63.370
flat angles P-C4'-P energy: -43.662
tors. eta vs tors. theta energy: -27.164
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 206
Temperature: 1.200000
Total energy: -482.276496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.276496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.450370 (E_RNA)
where:
Base-Base interactions energy: -277.462
where: short stacking energy: -152.791
Base-Backbone interact. energy: -2.066
local terms energy: -202.922562
where:
bonds (distance) C4'-P energy: -50.928
bonds (distance) P-C4' energy: -64.283
flat angles C4'-P-C4' energy: -50.789
flat angles P-C4'-P energy: -19.935
tors. eta vs tors. theta energy: -16.987
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 206
Temperature: 1.250000
Total energy: -518.029184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.029184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.369197 (E_RNA)
where:
Base-Base interactions energy: -274.471
where: short stacking energy: -140.453
Base-Backbone interact. energy: 0.493
local terms energy: -244.391426
where:
bonds (distance) C4'-P energy: -52.180
bonds (distance) P-C4' energy: -65.357
flat angles C4'-P-C4' energy: -55.458
flat angles P-C4'-P energy: -42.824
tors. eta vs tors. theta energy: -28.572
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 206
Temperature: 1.300000
Total energy: -449.775017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.775017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.219060 (E_RNA)
where:
Base-Base interactions energy: -240.323
where: short stacking energy: -124.804
Base-Backbone interact. energy: -0.373
local terms energy: -209.523308
where:
bonds (distance) C4'-P energy: -55.806
bonds (distance) P-C4' energy: -61.617
flat angles C4'-P-C4' energy: -50.299
flat angles P-C4'-P energy: -33.382
tors. eta vs tors. theta energy: -8.420
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -432.088248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.088248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.406798 (E_RNA)
where:
Base-Base interactions energy: -242.256
where: short stacking energy: -96.628
Base-Backbone interact. energy: -1.816
local terms energy: -188.334206
where:
bonds (distance) C4'-P energy: -42.317
bonds (distance) P-C4' energy: -55.394
flat angles C4'-P-C4' energy: -55.169
flat angles P-C4'-P energy: -37.103
tors. eta vs tors. theta energy: 1.649
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -1039.189971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.189971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.356042 (E_RNA)
where:
Base-Base interactions energy: -694.561
where: short stacking energy: -299.770
Base-Backbone interact. energy: -2.466
local terms energy: -342.329309
where:
bonds (distance) C4'-P energy: -65.777
bonds (distance) P-C4' energy: -62.982
flat angles C4'-P-C4' energy: -73.564
flat angles P-C4'-P energy: -51.273
tors. eta vs tors. theta energy: -88.733
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 207
Temperature: 0.950000
Total energy: -1030.247251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.247251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.341881 (E_RNA)
where:
Base-Base interactions energy: -678.188
where: short stacking energy: -293.532
Base-Backbone interact. energy: 0.156
local terms energy: -352.310083
where:
bonds (distance) C4'-P energy: -62.195
bonds (distance) P-C4' energy: -73.557
flat angles C4'-P-C4' energy: -74.470
flat angles P-C4'-P energy: -53.271
tors. eta vs tors. theta energy: -88.818
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 207
Temperature: 1.000000
Total energy: -976.773370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.773370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.329691 (E_RNA)
where:
Base-Base interactions energy: -655.683
where: short stacking energy: -294.802
Base-Backbone interact. energy: -3.122
local terms energy: -318.524401
where:
bonds (distance) C4'-P energy: -53.693
bonds (distance) P-C4' energy: -54.943
flat angles C4'-P-C4' energy: -72.272
flat angles P-C4'-P energy: -52.161
tors. eta vs tors. theta energy: -85.455
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 207
Temperature: 1.050000
Total energy: -814.197198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.197198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.230906 (E_RNA)
where:
Base-Base interactions energy: -500.323
where: short stacking energy: -215.238
Base-Backbone interact. energy: 2.431
local terms energy: -316.339076
where:
bonds (distance) C4'-P energy: -65.525
bonds (distance) P-C4' energy: -70.747
flat angles C4'-P-C4' energy: -69.136
flat angles P-C4'-P energy: -50.946
tors. eta vs tors. theta energy: -59.985
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 207
Temperature: 1.100000
Total energy: -666.222706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.222706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.486266 (E_RNA)
where:
Base-Base interactions energy: -387.738
where: short stacking energy: -195.283
Base-Backbone interact. energy: 3.716
local terms energy: -282.464044
where:
bonds (distance) C4'-P energy: -66.745
bonds (distance) P-C4' energy: -54.238
flat angles C4'-P-C4' energy: -69.694
flat angles P-C4'-P energy: -43.980
tors. eta vs tors. theta energy: -47.806
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 207
Temperature: 1.150000
Total energy: -604.590724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.590724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.412347 (E_RNA)
where:
Base-Base interactions energy: -333.635
where: short stacking energy: -171.650
Base-Backbone interact. energy: -0.755
local terms energy: -271.022363
where:
bonds (distance) C4'-P energy: -60.857
bonds (distance) P-C4' energy: -66.676
flat angles C4'-P-C4' energy: -57.015
flat angles P-C4'-P energy: -46.301
tors. eta vs tors. theta energy: -40.172
Dist. restrs. and SS energy: 0.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 207
Temperature: 1.200000
Total energy: -526.953928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.953928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.257611 (E_RNA)
where:
Base-Base interactions energy: -306.966
where: short stacking energy: -151.644
Base-Backbone interact. energy: 0.574
local terms energy: -220.865791
where:
bonds (distance) C4'-P energy: -66.803
bonds (distance) P-C4' energy: -57.125
flat angles C4'-P-C4' energy: -47.730
flat angles P-C4'-P energy: -34.355
tors. eta vs tors. theta energy: -14.852
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 207
Temperature: 1.250000
Total energy: -478.153949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.153949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.351505 (E_RNA)
where:
Base-Base interactions energy: -255.456
where: short stacking energy: -127.219
Base-Backbone interact. energy: -2.233
local terms energy: -220.661933
where:
bonds (distance) C4'-P energy: -56.900
bonds (distance) P-C4' energy: -61.999
flat angles C4'-P-C4' energy: -53.696
flat angles P-C4'-P energy: -30.103
tors. eta vs tors. theta energy: -17.964
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 207
Temperature: 1.300000
Total energy: -452.234783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.234783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.732141 (E_RNA)
where:
Base-Base interactions energy: -226.913
where: short stacking energy: -114.178
Base-Backbone interact. energy: -2.186
local terms energy: -223.633225
where:
bonds (distance) C4'-P energy: -57.196
bonds (distance) P-C4' energy: -59.776
flat angles C4'-P-C4' energy: -66.149
flat angles P-C4'-P energy: -27.162
tors. eta vs tors. theta energy: -13.351
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -441.723838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.723838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.027175 (E_RNA)
where:
Base-Base interactions energy: -239.539
where: short stacking energy: -115.766
Base-Backbone interact. energy: -0.978
local terms energy: -201.510342
where:
bonds (distance) C4'-P energy: -63.211
bonds (distance) P-C4' energy: -49.181
flat angles C4'-P-C4' energy: -47.266
flat angles P-C4'-P energy: -32.722
tors. eta vs tors. theta energy: -9.131
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -1035.344431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.344431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.457343 (E_RNA)
where:
Base-Base interactions energy: -695.303
where: short stacking energy: -285.470
Base-Backbone interact. energy: 0.128
local terms energy: -340.282379
where:
bonds (distance) C4'-P energy: -66.814
bonds (distance) P-C4' energy: -68.730
flat angles C4'-P-C4' energy: -69.482
flat angles P-C4'-P energy: -46.894
tors. eta vs tors. theta energy: -88.363
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 208
Temperature: 0.950000
Total energy: -1019.774825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.774825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.184072 (E_RNA)
where:
Base-Base interactions energy: -646.913
where: short stacking energy: -299.322
Base-Backbone interact. energy: 2.586
local terms energy: -375.857198
where:
bonds (distance) C4'-P energy: -78.446
bonds (distance) P-C4' energy: -77.854
flat angles C4'-P-C4' energy: -75.564
flat angles P-C4'-P energy: -50.064
tors. eta vs tors. theta energy: -93.930
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 208
Temperature: 1.000000
Total energy: -990.811639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.811639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.228902 (E_RNA)
where:
Base-Base interactions energy: -650.449
where: short stacking energy: -273.302
Base-Backbone interact. energy: 4.303
local terms energy: -345.082603
where:
bonds (distance) C4'-P energy: -70.734
bonds (distance) P-C4' energy: -58.898
flat angles C4'-P-C4' energy: -74.402
flat angles P-C4'-P energy: -61.894
tors. eta vs tors. theta energy: -79.155
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 208
Temperature: 1.050000
Total energy: -858.977523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.977523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.225266 (E_RNA)
where:
Base-Base interactions energy: -548.880
where: short stacking energy: -262.295
Base-Backbone interact. energy: -1.718
local terms energy: -308.627766
where:
bonds (distance) C4'-P energy: -61.557
bonds (distance) P-C4' energy: -59.704
flat angles C4'-P-C4' energy: -71.344
flat angles P-C4'-P energy: -41.448
tors. eta vs tors. theta energy: -74.574
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 208
Temperature: 1.100000
Total energy: -738.787715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.787715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.062619 (E_RNA)
where:
Base-Base interactions energy: -468.524
where: short stacking energy: -229.572
Base-Backbone interact. energy: -0.996
local terms energy: -269.543167
where:
bonds (distance) C4'-P energy: -60.352
bonds (distance) P-C4' energy: -72.121
flat angles C4'-P-C4' energy: -60.010
flat angles P-C4'-P energy: -29.302
tors. eta vs tors. theta energy: -47.758
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 208
Temperature: 1.150000
Total energy: -577.486540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.486540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.649835 (E_RNA)
where:
Base-Base interactions energy: -330.722
where: short stacking energy: -163.253
Base-Backbone interact. energy: -1.064
local terms energy: -245.864378
where:
bonds (distance) C4'-P energy: -48.744
bonds (distance) P-C4' energy: -57.198
flat angles C4'-P-C4' energy: -57.523
flat angles P-C4'-P energy: -48.191
tors. eta vs tors. theta energy: -34.208
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 208
Temperature: 1.200000
Total energy: -547.707381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.707381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.868981 (E_RNA)
where:
Base-Base interactions energy: -283.544
where: short stacking energy: -150.816
Base-Backbone interact. energy: 0.097
local terms energy: -264.421922
where:
bonds (distance) C4'-P energy: -58.696
bonds (distance) P-C4' energy: -68.620
flat angles C4'-P-C4' energy: -62.265
flat angles P-C4'-P energy: -39.907
tors. eta vs tors. theta energy: -34.934
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 208
Temperature: 1.250000
Total energy: -477.782409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.782409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.190252 (E_RNA)
where:
Base-Base interactions energy: -248.545
where: short stacking energy: -130.753
Base-Backbone interact. energy: 0.894
local terms energy: -231.539465
where:
bonds (distance) C4'-P energy: -59.638
bonds (distance) P-C4' energy: -63.911
flat angles C4'-P-C4' energy: -64.489
flat angles P-C4'-P energy: -39.238
tors. eta vs tors. theta energy: -4.263
Dist. restrs. and SS energy: 1.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 208
Temperature: 1.300000
Total energy: -475.138787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.138787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.691671 (E_RNA)
where:
Base-Base interactions energy: -262.218
where: short stacking energy: -136.747
Base-Backbone interact. energy: 1.202
local terms energy: -214.675553
where:
bonds (distance) C4'-P energy: -58.931
bonds (distance) P-C4' energy: -63.960
flat angles C4'-P-C4' energy: -58.184
flat angles P-C4'-P energy: -27.306
tors. eta vs tors. theta energy: -6.296
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -429.901352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.901352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.619894 (E_RNA)
where:
Base-Base interactions energy: -213.402
where: short stacking energy: -96.268
Base-Backbone interact. energy: 0.219
local terms energy: -217.437029
where:
bonds (distance) C4'-P energy: -57.495
bonds (distance) P-C4' energy: -56.447
flat angles C4'-P-C4' energy: -62.247
flat angles P-C4'-P energy: -37.629
tors. eta vs tors. theta energy: -3.619
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -1027.883463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.883463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.144661 (E_RNA)
where:
Base-Base interactions energy: -690.671
where: short stacking energy: -283.978
Base-Backbone interact. energy: -2.102
local terms energy: -335.371423
where:
bonds (distance) C4'-P energy: -69.182
bonds (distance) P-C4' energy: -65.506
flat angles C4'-P-C4' energy: -69.871
flat angles P-C4'-P energy: -45.286
tors. eta vs tors. theta energy: -85.526
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 209
Temperature: 0.950000
Total energy: -997.174691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.174691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.610178 (E_RNA)
where:
Base-Base interactions energy: -647.537
where: short stacking energy: -300.272
Base-Backbone interact. energy: -0.883
local terms energy: -349.190688
where:
bonds (distance) C4'-P energy: -73.306
bonds (distance) P-C4' energy: -55.201
flat angles C4'-P-C4' energy: -78.569
flat angles P-C4'-P energy: -44.050
tors. eta vs tors. theta energy: -98.064
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 209
Temperature: 1.000000
Total energy: -969.709893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.709893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.749670 (E_RNA)
where:
Base-Base interactions energy: -630.525
where: short stacking energy: -261.033
Base-Backbone interact. energy: -3.552
local terms energy: -335.672766
where:
bonds (distance) C4'-P energy: -67.009
bonds (distance) P-C4' energy: -69.944
flat angles C4'-P-C4' energy: -75.897
flat angles P-C4'-P energy: -42.095
tors. eta vs tors. theta energy: -80.728
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 209
Temperature: 1.050000
Total energy: -830.738427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.738427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.288270 (E_RNA)
where:
Base-Base interactions energy: -519.772
where: short stacking energy: -241.339
Base-Backbone interact. energy: -1.483
local terms energy: -310.032835
where:
bonds (distance) C4'-P energy: -62.229
bonds (distance) P-C4' energy: -62.098
flat angles C4'-P-C4' energy: -73.063
flat angles P-C4'-P energy: -43.088
tors. eta vs tors. theta energy: -69.556
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 209
Temperature: 1.100000
Total energy: -748.360313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.360313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.562154 (E_RNA)
where:
Base-Base interactions energy: -464.373
where: short stacking energy: -199.356
Base-Backbone interact. energy: -0.576
local terms energy: -283.612953
where:
bonds (distance) C4'-P energy: -69.963
bonds (distance) P-C4' energy: -69.750
flat angles C4'-P-C4' energy: -55.843
flat angles P-C4'-P energy: -37.145
tors. eta vs tors. theta energy: -50.912
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 209
Temperature: 1.150000
Total energy: -545.760016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.760016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.897715 (E_RNA)
where:
Base-Base interactions energy: -297.564
where: short stacking energy: -152.732
Base-Backbone interact. energy: -3.237
local terms energy: -245.096329
where:
bonds (distance) C4'-P energy: -59.350
bonds (distance) P-C4' energy: -60.271
flat angles C4'-P-C4' energy: -59.168
flat angles P-C4'-P energy: -31.336
tors. eta vs tors. theta energy: -34.971
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 209
Temperature: 1.200000
Total energy: -532.508226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.508226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.926235 (E_RNA)
where:
Base-Base interactions energy: -290.820
where: short stacking energy: -140.362
Base-Backbone interact. energy: -2.317
local terms energy: -239.789370
where:
bonds (distance) C4'-P energy: -51.860
bonds (distance) P-C4' energy: -70.954
flat angles C4'-P-C4' energy: -63.968
flat angles P-C4'-P energy: -40.302
tors. eta vs tors. theta energy: -12.704
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 209
Temperature: 1.250000
Total energy: -503.332597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.332597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.758984 (E_RNA)
where:
Base-Base interactions energy: -272.679
where: short stacking energy: -118.503
Base-Backbone interact. energy: 0.728
local terms energy: -231.807747
where:
bonds (distance) C4'-P energy: -55.770
bonds (distance) P-C4' energy: -57.159
flat angles C4'-P-C4' energy: -62.744
flat angles P-C4'-P energy: -38.434
tors. eta vs tors. theta energy: -17.701
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 209
Temperature: 1.300000
Total energy: -440.894761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.894761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.148968 (E_RNA)
where:
Base-Base interactions energy: -247.099
where: short stacking energy: -123.636
Base-Backbone interact. energy: 3.326
local terms energy: -197.375954
where:
bonds (distance) C4'-P energy: -38.757
bonds (distance) P-C4' energy: -51.720
flat angles C4'-P-C4' energy: -56.189
flat angles P-C4'-P energy: -32.582
tors. eta vs tors. theta energy: -18.129
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -459.887710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.887710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.232136 (E_RNA)
where:
Base-Base interactions energy: -241.420
where: short stacking energy: -122.069
Base-Backbone interact. energy: 4.111
local terms energy: -222.923786
where:
bonds (distance) C4'-P energy: -63.451
bonds (distance) P-C4' energy: -63.766
flat angles C4'-P-C4' energy: -49.064
flat angles P-C4'-P energy: -32.192
tors. eta vs tors. theta energy: -14.450
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -1025.948505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.948505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.974675 (E_RNA)
where:
Base-Base interactions energy: -682.011
where: short stacking energy: -290.635
Base-Backbone interact. energy: -2.867
local terms energy: -341.096318
where:
bonds (distance) C4'-P energy: -62.750
bonds (distance) P-C4' energy: -72.529
flat angles C4'-P-C4' energy: -73.506
flat angles P-C4'-P energy: -43.935
tors. eta vs tors. theta energy: -88.376
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 210
Temperature: 0.950000
Total energy: -980.181844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.181844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.478761 (E_RNA)
where:
Base-Base interactions energy: -641.849
where: short stacking energy: -292.089
Base-Backbone interact. energy: -0.710
local terms energy: -337.920153
where:
bonds (distance) C4'-P energy: -65.184
bonds (distance) P-C4' energy: -65.096
flat angles C4'-P-C4' energy: -62.365
flat angles P-C4'-P energy: -46.522
tors. eta vs tors. theta energy: -98.753
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 210
Temperature: 1.000000
Total energy: -989.159072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.159072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.561476 (E_RNA)
where:
Base-Base interactions energy: -646.923
where: short stacking energy: -281.081
Base-Backbone interact. energy: -0.111
local terms energy: -342.527364
where:
bonds (distance) C4'-P energy: -70.053
bonds (distance) P-C4' energy: -66.944
flat angles C4'-P-C4' energy: -71.672
flat angles P-C4'-P energy: -47.274
tors. eta vs tors. theta energy: -86.585
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 210
Temperature: 1.050000
Total energy: -828.793259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.793259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.801019 (E_RNA)
where:
Base-Base interactions energy: -523.247
where: short stacking energy: -232.547
Base-Backbone interact. energy: -0.308
local terms energy: -305.246204
where:
bonds (distance) C4'-P energy: -70.684
bonds (distance) P-C4' energy: -62.110
flat angles C4'-P-C4' energy: -72.896
flat angles P-C4'-P energy: -47.617
tors. eta vs tors. theta energy: -51.938
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 210
Temperature: 1.100000
Total energy: -776.844111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.844111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.518442 (E_RNA)
where:
Base-Base interactions energy: -484.273
where: short stacking energy: -236.101
Base-Backbone interact. energy: 0.293
local terms energy: -293.538722
where:
bonds (distance) C4'-P energy: -61.242
bonds (distance) P-C4' energy: -56.068
flat angles C4'-P-C4' energy: -68.154
flat angles P-C4'-P energy: -36.954
tors. eta vs tors. theta energy: -71.121
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 210
Temperature: 1.150000
Total energy: -522.864442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.864442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.170968 (E_RNA)
where:
Base-Base interactions energy: -269.491
where: short stacking energy: -163.126
Base-Backbone interact. energy: -1.219
local terms energy: -252.461131
where:
bonds (distance) C4'-P energy: -60.013
bonds (distance) P-C4' energy: -64.482
flat angles C4'-P-C4' energy: -65.628
flat angles P-C4'-P energy: -30.078
tors. eta vs tors. theta energy: -32.261
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 210
Temperature: 1.200000
Total energy: -525.180079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.180079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.616029 (E_RNA)
where:
Base-Base interactions energy: -291.584
where: short stacking energy: -138.762
Base-Backbone interact. energy: -0.863
local terms energy: -233.169807
where:
bonds (distance) C4'-P energy: -52.312
bonds (distance) P-C4' energy: -61.272
flat angles C4'-P-C4' energy: -54.819
flat angles P-C4'-P energy: -36.538
tors. eta vs tors. theta energy: -28.229
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 210
Temperature: 1.250000
Total energy: -521.672441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.672441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.924498 (E_RNA)
where:
Base-Base interactions energy: -288.502
where: short stacking energy: -140.889
Base-Backbone interact. energy: 0.078
local terms energy: -234.499991
where:
bonds (distance) C4'-P energy: -57.366
bonds (distance) P-C4' energy: -61.752
flat angles C4'-P-C4' energy: -57.195
flat angles P-C4'-P energy: -32.583
tors. eta vs tors. theta energy: -25.604
Dist. restrs. and SS energy: 1.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 210
Temperature: 1.300000
Total energy: -478.629231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.629231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.669494 (E_RNA)
where:
Base-Base interactions energy: -246.003
where: short stacking energy: -117.476
Base-Backbone interact. energy: -1.361
local terms energy: -231.305669
where:
bonds (distance) C4'-P energy: -57.709
bonds (distance) P-C4' energy: -58.142
flat angles C4'-P-C4' energy: -60.201
flat angles P-C4'-P energy: -33.778
tors. eta vs tors. theta energy: -21.475
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -453.796504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.796504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.218504 (E_RNA)
where:
Base-Base interactions energy: -241.995
where: short stacking energy: -137.778
Base-Backbone interact. energy: 0.520
local terms energy: -212.743177
where:
bonds (distance) C4'-P energy: -58.651
bonds (distance) P-C4' energy: -56.642
flat angles C4'-P-C4' energy: -52.967
flat angles P-C4'-P energy: -22.734
tors. eta vs tors. theta energy: -21.748
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -1017.136019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.136019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.455004 (E_RNA)
where:
Base-Base interactions energy: -665.729
where: short stacking energy: -301.387
Base-Backbone interact. energy: -0.529
local terms energy: -351.196780
where:
bonds (distance) C4'-P energy: -66.303
bonds (distance) P-C4' energy: -70.441
flat angles C4'-P-C4' energy: -72.661
flat angles P-C4'-P energy: -47.614
tors. eta vs tors. theta energy: -94.178
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 211
Temperature: 0.950000
Total energy: -998.795433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.795433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.995483 (E_RNA)
where:
Base-Base interactions energy: -655.788
where: short stacking energy: -309.755
Base-Backbone interact. energy: 0.055
local terms energy: -343.261842
where:
bonds (distance) C4'-P energy: -65.674
bonds (distance) P-C4' energy: -64.432
flat angles C4'-P-C4' energy: -79.181
flat angles P-C4'-P energy: -42.458
tors. eta vs tors. theta energy: -91.518
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 211
Temperature: 1.000000
Total energy: -954.877609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.877609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.200884 (E_RNA)
where:
Base-Base interactions energy: -615.167
where: short stacking energy: -301.768
Base-Backbone interact. energy: -1.746
local terms energy: -338.287189
where:
bonds (distance) C4'-P energy: -52.443
bonds (distance) P-C4' energy: -80.717
flat angles C4'-P-C4' energy: -78.043
flat angles P-C4'-P energy: -41.397
tors. eta vs tors. theta energy: -85.687
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 211
Temperature: 1.050000
Total energy: -826.906140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.906140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.704971 (E_RNA)
where:
Base-Base interactions energy: -509.862
where: short stacking energy: -243.967
Base-Backbone interact. energy: -1.816
local terms energy: -316.026659
where:
bonds (distance) C4'-P energy: -67.637
bonds (distance) P-C4' energy: -64.889
flat angles C4'-P-C4' energy: -69.670
flat angles P-C4'-P energy: -36.454
tors. eta vs tors. theta energy: -77.377
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 211
Temperature: 1.100000
Total energy: -809.926452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.926452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.988978 (E_RNA)
where:
Base-Base interactions energy: -496.971
where: short stacking energy: -233.247
Base-Backbone interact. energy: -1.824
local terms energy: -311.194350
where:
bonds (distance) C4'-P energy: -70.079
bonds (distance) P-C4' energy: -63.502
flat angles C4'-P-C4' energy: -59.428
flat angles P-C4'-P energy: -44.870
tors. eta vs tors. theta energy: -73.315
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 211
Temperature: 1.150000
Total energy: -549.233159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.233159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.078994 (E_RNA)
where:
Base-Base interactions energy: -287.738
where: short stacking energy: -148.967
Base-Backbone interact. energy: -0.997
local terms energy: -261.344429
where:
bonds (distance) C4'-P energy: -61.185
bonds (distance) P-C4' energy: -73.388
flat angles C4'-P-C4' energy: -60.661
flat angles P-C4'-P energy: -46.978
tors. eta vs tors. theta energy: -19.132
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 211
Temperature: 1.200000
Total energy: -522.686285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.686285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.613858 (E_RNA)
where:
Base-Base interactions energy: -283.447
where: short stacking energy: -153.776
Base-Backbone interact. energy: -0.973
local terms energy: -239.194074
where:
bonds (distance) C4'-P energy: -69.211
bonds (distance) P-C4' energy: -62.497
flat angles C4'-P-C4' energy: -54.948
flat angles P-C4'-P energy: -29.983
tors. eta vs tors. theta energy: -22.555
Dist. restrs. and SS energy: 0.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 211
Temperature: 1.250000
Total energy: -480.083177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.083177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.108855 (E_RNA)
where:
Base-Base interactions energy: -267.383
where: short stacking energy: -133.946
Base-Backbone interact. energy: -0.195
local terms energy: -212.531076
where:
bonds (distance) C4'-P energy: -59.602
bonds (distance) P-C4' energy: -68.637
flat angles C4'-P-C4' energy: -56.521
flat angles P-C4'-P energy: -10.433
tors. eta vs tors. theta energy: -17.338
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 211
Temperature: 1.300000
Total energy: -490.858806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.858806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.227657 (E_RNA)
where:
Base-Base interactions energy: -258.215
where: short stacking energy: -125.564
Base-Backbone interact. energy: -0.769
local terms energy: -232.243802
where:
bonds (distance) C4'-P energy: -63.236
bonds (distance) P-C4' energy: -67.057
flat angles C4'-P-C4' energy: -52.249
flat angles P-C4'-P energy: -26.237
tors. eta vs tors. theta energy: -23.465
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -459.970351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.970351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.211700 (E_RNA)
where:
Base-Base interactions energy: -254.049
where: short stacking energy: -131.433
Base-Backbone interact. energy: 2.995
local terms energy: -209.157997
where:
bonds (distance) C4'-P energy: -47.103
bonds (distance) P-C4' energy: -66.975
flat angles C4'-P-C4' energy: -47.583
flat angles P-C4'-P energy: -25.608
tors. eta vs tors. theta energy: -21.889
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -1034.795493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.795493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.235187 (E_RNA)
where:
Base-Base interactions energy: -683.545
where: short stacking energy: -293.917
Base-Backbone interact. energy: -2.149
local terms energy: -349.540902
where:
bonds (distance) C4'-P energy: -66.390
bonds (distance) P-C4' energy: -73.627
flat angles C4'-P-C4' energy: -84.008
flat angles P-C4'-P energy: -42.802
tors. eta vs tors. theta energy: -82.713
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 212
Temperature: 0.950000
Total energy: -997.757504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.757504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.012775 (E_RNA)
where:
Base-Base interactions energy: -671.370
where: short stacking energy: -281.874
Base-Backbone interact. energy: -1.095
local terms energy: -325.547897
where:
bonds (distance) C4'-P energy: -62.869
bonds (distance) P-C4' energy: -67.370
flat angles C4'-P-C4' energy: -76.192
flat angles P-C4'-P energy: -46.040
tors. eta vs tors. theta energy: -73.078
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 212
Temperature: 1.000000
Total energy: -943.550710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.550710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.259160 (E_RNA)
where:
Base-Base interactions energy: -610.187
where: short stacking energy: -271.322
Base-Backbone interact. energy: -2.740
local terms energy: -331.332126
where:
bonds (distance) C4'-P energy: -63.554
bonds (distance) P-C4' energy: -68.116
flat angles C4'-P-C4' energy: -68.269
flat angles P-C4'-P energy: -51.750
tors. eta vs tors. theta energy: -79.643
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 212
Temperature: 1.050000
Total energy: -825.194447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.194447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.201142 (E_RNA)
where:
Base-Base interactions energy: -523.740
where: short stacking energy: -207.653
Base-Backbone interact. energy: -1.883
local terms energy: -299.577849
where:
bonds (distance) C4'-P energy: -69.626
bonds (distance) P-C4' energy: -70.894
flat angles C4'-P-C4' energy: -65.107
flat angles P-C4'-P energy: -38.190
tors. eta vs tors. theta energy: -55.761
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 212
Temperature: 1.100000
Total energy: -778.240233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.240233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.388599 (E_RNA)
where:
Base-Base interactions energy: -491.130
where: short stacking energy: -226.008
Base-Backbone interact. energy: -0.901
local terms energy: -286.356834
where:
bonds (distance) C4'-P energy: -69.124
bonds (distance) P-C4' energy: -58.900
flat angles C4'-P-C4' energy: -62.679
flat angles P-C4'-P energy: -47.263
tors. eta vs tors. theta energy: -48.391
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 212
Temperature: 1.150000
Total energy: -563.763172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.763172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.454039 (E_RNA)
where:
Base-Base interactions energy: -320.781
where: short stacking energy: -167.576
Base-Backbone interact. energy: 2.692
local terms energy: -246.365348
where:
bonds (distance) C4'-P energy: -54.799
bonds (distance) P-C4' energy: -63.377
flat angles C4'-P-C4' energy: -54.273
flat angles P-C4'-P energy: -43.663
tors. eta vs tors. theta energy: -30.253
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 212
Temperature: 1.200000
Total energy: -499.471714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.471714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.630270 (E_RNA)
where:
Base-Base interactions energy: -296.044
where: short stacking energy: -139.484
Base-Backbone interact. energy: -3.650
local terms energy: -199.936108
where:
bonds (distance) C4'-P energy: -46.815
bonds (distance) P-C4' energy: -53.462
flat angles C4'-P-C4' energy: -47.766
flat angles P-C4'-P energy: -37.506
tors. eta vs tors. theta energy: -14.387
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 212
Temperature: 1.250000
Total energy: -467.260434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.260434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.583029 (E_RNA)
where:
Base-Base interactions energy: -265.633
where: short stacking energy: -130.639
Base-Backbone interact. energy: -1.298
local terms energy: -200.652002
where:
bonds (distance) C4'-P energy: -43.942
bonds (distance) P-C4' energy: -58.526
flat angles C4'-P-C4' energy: -57.739
flat angles P-C4'-P energy: -31.034
tors. eta vs tors. theta energy: -9.411
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 212
Temperature: 1.300000
Total energy: -474.985728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.985728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.203878 (E_RNA)
where:
Base-Base interactions energy: -244.250
where: short stacking energy: -117.645
Base-Backbone interact. energy: 1.346
local terms energy: -232.300127
where:
bonds (distance) C4'-P energy: -64.881
bonds (distance) P-C4' energy: -65.553
flat angles C4'-P-C4' energy: -51.788
flat angles P-C4'-P energy: -36.741
tors. eta vs tors. theta energy: -13.338
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -414.445945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.445945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.705958 (E_RNA)
where:
Base-Base interactions energy: -216.000
where: short stacking energy: -103.658
Base-Backbone interact. energy: 0.383
local terms energy: -199.089513
where:
bonds (distance) C4'-P energy: -58.744
bonds (distance) P-C4' energy: -51.974
flat angles C4'-P-C4' energy: -49.458
flat angles P-C4'-P energy: -39.893
tors. eta vs tors. theta energy: 0.980
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -1004.829462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.829462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.263081 (E_RNA)
where:
Base-Base interactions energy: -672.713
where: short stacking energy: -280.867
Base-Backbone interact. energy: -1.388
local terms energy: -331.162070
where:
bonds (distance) C4'-P energy: -59.028
bonds (distance) P-C4' energy: -69.127
flat angles C4'-P-C4' energy: -70.714
flat angles P-C4'-P energy: -52.120
tors. eta vs tors. theta energy: -80.174
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 213
Temperature: 0.950000
Total energy: -1022.785726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.785726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.998838 (E_RNA)
where:
Base-Base interactions energy: -680.502
where: short stacking energy: -304.322
Base-Backbone interact. energy: -0.693
local terms energy: -341.803941
where:
bonds (distance) C4'-P energy: -68.300
bonds (distance) P-C4' energy: -63.071
flat angles C4'-P-C4' energy: -75.773
flat angles P-C4'-P energy: -47.765
tors. eta vs tors. theta energy: -86.895
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 213
Temperature: 1.000000
Total energy: -949.898378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.898378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.973389 (E_RNA)
where:
Base-Base interactions energy: -612.689
where: short stacking energy: -274.146
Base-Backbone interact. energy: -2.843
local terms energy: -334.441339
where:
bonds (distance) C4'-P energy: -60.534
bonds (distance) P-C4' energy: -67.076
flat angles C4'-P-C4' energy: -82.889
flat angles P-C4'-P energy: -48.063
tors. eta vs tors. theta energy: -75.879
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 213
Temperature: 1.050000
Total energy: -819.450861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.450861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.720068 (E_RNA)
where:
Base-Base interactions energy: -511.079
where: short stacking energy: -232.661
Base-Backbone interact. energy: -0.561
local terms energy: -308.080579
where:
bonds (distance) C4'-P energy: -71.241
bonds (distance) P-C4' energy: -64.208
flat angles C4'-P-C4' energy: -68.348
flat angles P-C4'-P energy: -46.260
tors. eta vs tors. theta energy: -58.024
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 213
Temperature: 1.100000
Total energy: -787.271211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.271211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.843000 (E_RNA)
where:
Base-Base interactions energy: -488.548
where: short stacking energy: -229.669
Base-Backbone interact. energy: -1.219
local terms energy: -298.075710
where:
bonds (distance) C4'-P energy: -61.579
bonds (distance) P-C4' energy: -58.177
flat angles C4'-P-C4' energy: -60.814
flat angles P-C4'-P energy: -51.742
tors. eta vs tors. theta energy: -65.762
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 213
Temperature: 1.150000
Total energy: -528.501037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.501037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.769821 (E_RNA)
where:
Base-Base interactions energy: -273.819
where: short stacking energy: -133.127
Base-Backbone interact. energy: -1.594
local terms energy: -253.356852
where:
bonds (distance) C4'-P energy: -62.482
bonds (distance) P-C4' energy: -73.913
flat angles C4'-P-C4' energy: -56.276
flat angles P-C4'-P energy: -42.699
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 213
Temperature: 1.200000
Total energy: -551.231674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.231674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.379542 (E_RNA)
where:
Base-Base interactions energy: -304.866
where: short stacking energy: -163.267
Base-Backbone interact. energy: -1.866
local terms energy: -244.647854
where:
bonds (distance) C4'-P energy: -65.972
bonds (distance) P-C4' energy: -68.622
flat angles C4'-P-C4' energy: -53.823
flat angles P-C4'-P energy: -29.644
tors. eta vs tors. theta energy: -26.588
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 213
Temperature: 1.250000
Total energy: -474.144513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.144513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.452710 (E_RNA)
where:
Base-Base interactions energy: -244.776
where: short stacking energy: -120.016
Base-Backbone interact. energy: 1.851
local terms energy: -231.527823
where:
bonds (distance) C4'-P energy: -55.092
bonds (distance) P-C4' energy: -63.914
flat angles C4'-P-C4' energy: -67.349
flat angles P-C4'-P energy: -35.022
tors. eta vs tors. theta energy: -10.151
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 213
Temperature: 1.300000
Total energy: -447.149675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.149675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.187351 (E_RNA)
where:
Base-Base interactions energy: -236.812
where: short stacking energy: -120.890
Base-Backbone interact. energy: -0.117
local terms energy: -210.258132
where:
bonds (distance) C4'-P energy: -34.907
bonds (distance) P-C4' energy: -66.441
flat angles C4'-P-C4' energy: -48.709
flat angles P-C4'-P energy: -40.010
tors. eta vs tors. theta energy: -20.190
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -429.735656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.735656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.998285 (E_RNA)
where:
Base-Base interactions energy: -227.100
where: short stacking energy: -96.009
Base-Backbone interact. energy: -0.018
local terms energy: -202.880342
where:
bonds (distance) C4'-P energy: -57.479
bonds (distance) P-C4' energy: -56.647
flat angles C4'-P-C4' energy: -51.398
flat angles P-C4'-P energy: -33.015
tors. eta vs tors. theta energy: -4.341
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -1048.158927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.158927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.245671 (E_RNA)
where:
Base-Base interactions energy: -689.854
where: short stacking energy: -301.304
Base-Backbone interact. energy: 0.682
local terms energy: -359.073375
where:
bonds (distance) C4'-P energy: -65.508
bonds (distance) P-C4' energy: -73.794
flat angles C4'-P-C4' energy: -73.310
flat angles P-C4'-P energy: -50.139
tors. eta vs tors. theta energy: -96.323
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 214
Temperature: 0.950000
Total energy: -992.100149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.100149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.226788 (E_RNA)
where:
Base-Base interactions energy: -653.304
where: short stacking energy: -268.976
Base-Backbone interact. energy: -0.877
local terms energy: -338.046310
where:
bonds (distance) C4'-P energy: -71.057
bonds (distance) P-C4' energy: -70.321
flat angles C4'-P-C4' energy: -66.639
flat angles P-C4'-P energy: -49.033
tors. eta vs tors. theta energy: -80.996
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 214
Temperature: 1.000000
Total energy: -940.834013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.834013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.936934 (E_RNA)
where:
Base-Base interactions energy: -615.281
where: short stacking energy: -262.043
Base-Backbone interact. energy: -3.582
local terms energy: -322.073820
where:
bonds (distance) C4'-P energy: -60.223
bonds (distance) P-C4' energy: -70.222
flat angles C4'-P-C4' energy: -68.168
flat angles P-C4'-P energy: -44.655
tors. eta vs tors. theta energy: -78.806
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 214
Temperature: 1.050000
Total energy: -831.080446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.080446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.207821 (E_RNA)
where:
Base-Base interactions energy: -527.463
where: short stacking energy: -229.835
Base-Backbone interact. energy: 1.102
local terms energy: -304.847555
where:
bonds (distance) C4'-P energy: -59.894
bonds (distance) P-C4' energy: -72.915
flat angles C4'-P-C4' energy: -66.982
flat angles P-C4'-P energy: -41.196
tors. eta vs tors. theta energy: -63.861
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 214
Temperature: 1.100000
Total energy: -801.184142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.184142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.622073 (E_RNA)
where:
Base-Base interactions energy: -487.407
where: short stacking energy: -254.564
Base-Backbone interact. energy: -0.932
local terms energy: -313.282290
where:
bonds (distance) C4'-P energy: -66.650
bonds (distance) P-C4' energy: -72.345
flat angles C4'-P-C4' energy: -66.829
flat angles P-C4'-P energy: -39.639
tors. eta vs tors. theta energy: -67.819
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 214
Temperature: 1.150000
Total energy: -547.254884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.254884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.590499 (E_RNA)
where:
Base-Base interactions energy: -291.864
where: short stacking energy: -150.328
Base-Backbone interact. energy: -1.723
local terms energy: -254.004136
where:
bonds (distance) C4'-P energy: -62.489
bonds (distance) P-C4' energy: -63.688
flat angles C4'-P-C4' energy: -62.806
flat angles P-C4'-P energy: -36.809
tors. eta vs tors. theta energy: -28.212
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 214
Temperature: 1.200000
Total energy: -546.025712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.025712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.548918 (E_RNA)
where:
Base-Base interactions energy: -311.854
where: short stacking energy: -156.991
Base-Backbone interact. energy: 0.052
local terms energy: -235.746045
where:
bonds (distance) C4'-P energy: -56.221
bonds (distance) P-C4' energy: -66.534
flat angles C4'-P-C4' energy: -54.733
flat angles P-C4'-P energy: -28.024
tors. eta vs tors. theta energy: -30.234
Dist. restrs. and SS energy: 1.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 214
Temperature: 1.250000
Total energy: -487.493245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.493245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.758610 (E_RNA)
where:
Base-Base interactions energy: -270.006
where: short stacking energy: -132.047
Base-Backbone interact. energy: 0.348
local terms energy: -218.100580
where:
bonds (distance) C4'-P energy: -55.218
bonds (distance) P-C4' energy: -71.061
flat angles C4'-P-C4' energy: -49.515
flat angles P-C4'-P energy: -34.829
tors. eta vs tors. theta energy: -7.477
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 214
Temperature: 1.300000
Total energy: -464.178950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.178950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.913682 (E_RNA)
where:
Base-Base interactions energy: -248.348
where: short stacking energy: -118.987
Base-Backbone interact. energy: 0.840
local terms energy: -217.405888
where:
bonds (distance) C4'-P energy: -40.281
bonds (distance) P-C4' energy: -65.842
flat angles C4'-P-C4' energy: -59.598
flat angles P-C4'-P energy: -40.387
tors. eta vs tors. theta energy: -11.298
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -443.138294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.138294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.509880 (E_RNA)
where:
Base-Base interactions energy: -232.237
where: short stacking energy: -110.323
Base-Backbone interact. energy: 2.499
local terms energy: -213.771683
where:
bonds (distance) C4'-P energy: -62.723
bonds (distance) P-C4' energy: -60.697
flat angles C4'-P-C4' energy: -52.446
flat angles P-C4'-P energy: -37.738
tors. eta vs tors. theta energy: -0.167
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -1054.878262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.878262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.976337 (E_RNA)
where:
Base-Base interactions energy: -708.036
where: short stacking energy: -288.400
Base-Backbone interact. energy: 0.185
local terms energy: -347.125831
where:
bonds (distance) C4'-P energy: -70.135
bonds (distance) P-C4' energy: -70.373
flat angles C4'-P-C4' energy: -67.971
flat angles P-C4'-P energy: -44.679
tors. eta vs tors. theta energy: -93.967
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 215
Temperature: 0.950000
Total energy: -987.636663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.636663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.729163 (E_RNA)
where:
Base-Base interactions energy: -649.120
where: short stacking energy: -269.887
Base-Backbone interact. energy: -1.394
local terms energy: -337.214879
where:
bonds (distance) C4'-P energy: -69.381
bonds (distance) P-C4' energy: -63.848
flat angles C4'-P-C4' energy: -78.596
flat angles P-C4'-P energy: -47.117
tors. eta vs tors. theta energy: -78.272
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 215
Temperature: 1.000000
Total energy: -917.643955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.643955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.680908 (E_RNA)
where:
Base-Base interactions energy: -597.322
where: short stacking energy: -264.829
Base-Backbone interact. energy: -2.945
local terms energy: -317.414339
where:
bonds (distance) C4'-P energy: -57.071
bonds (distance) P-C4' energy: -70.114
flat angles C4'-P-C4' energy: -70.377
flat angles P-C4'-P energy: -42.407
tors. eta vs tors. theta energy: -77.445
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 215
Temperature: 1.050000
Total energy: -834.491928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.491928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.784105 (E_RNA)
where:
Base-Base interactions energy: -525.469
where: short stacking energy: -248.848
Base-Backbone interact. energy: -0.533
local terms energy: -308.781775
where:
bonds (distance) C4'-P energy: -63.707
bonds (distance) P-C4' energy: -68.872
flat angles C4'-P-C4' energy: -65.661
flat angles P-C4'-P energy: -44.225
tors. eta vs tors. theta energy: -66.318
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 215
Temperature: 1.100000
Total energy: -808.402708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.402708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.522442 (E_RNA)
where:
Base-Base interactions energy: -518.707
where: short stacking energy: -222.597
Base-Backbone interact. energy: 1.710
local terms energy: -291.525540
where:
bonds (distance) C4'-P energy: -60.521
bonds (distance) P-C4' energy: -60.304
flat angles C4'-P-C4' energy: -69.750
flat angles P-C4'-P energy: -51.348
tors. eta vs tors. theta energy: -49.603
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 215
Temperature: 1.150000
Total energy: -601.277210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.277210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.307969 (E_RNA)
where:
Base-Base interactions energy: -339.438
where: short stacking energy: -147.823
Base-Backbone interact. energy: -1.621
local terms energy: -260.248816
where:
bonds (distance) C4'-P energy: -65.574
bonds (distance) P-C4' energy: -55.374
flat angles C4'-P-C4' energy: -71.788
flat angles P-C4'-P energy: -35.816
tors. eta vs tors. theta energy: -31.696
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 215
Temperature: 1.200000
Total energy: -521.153723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.153723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.281183 (E_RNA)
where:
Base-Base interactions energy: -274.509
where: short stacking energy: -146.682
Base-Backbone interact. energy: 0.414
local terms energy: -247.186822
where:
bonds (distance) C4'-P energy: -53.138
bonds (distance) P-C4' energy: -56.371
flat angles C4'-P-C4' energy: -64.563
flat angles P-C4'-P energy: -43.866
tors. eta vs tors. theta energy: -29.249
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 215
Temperature: 1.250000
Total energy: -479.375777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.375777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.638872 (E_RNA)
where:
Base-Base interactions energy: -228.022
where: short stacking energy: -117.679
Base-Backbone interact. energy: -0.748
local terms energy: -251.869083
where:
bonds (distance) C4'-P energy: -66.481
bonds (distance) P-C4' energy: -67.800
flat angles C4'-P-C4' energy: -66.200
flat angles P-C4'-P energy: -34.372
tors. eta vs tors. theta energy: -17.015
Dist. restrs. and SS energy: 1.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 215
Temperature: 1.300000
Total energy: -513.421733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.421733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.791784 (E_RNA)
where:
Base-Base interactions energy: -284.981
where: short stacking energy: -144.012
Base-Backbone interact. energy: -0.284
local terms energy: -228.527299
where:
bonds (distance) C4'-P energy: -63.476
bonds (distance) P-C4' energy: -51.857
flat angles C4'-P-C4' energy: -53.225
flat angles P-C4'-P energy: -36.278
tors. eta vs tors. theta energy: -23.692
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -411.146695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.146695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.636911 (E_RNA)
where:
Base-Base interactions energy: -201.988
where: short stacking energy: -85.631
Base-Backbone interact. energy: 2.958
local terms energy: -212.606556
where:
bonds (distance) C4'-P energy: -54.429
bonds (distance) P-C4' energy: -68.852
flat angles C4'-P-C4' energy: -57.063
flat angles P-C4'-P energy: -19.741
tors. eta vs tors. theta energy: -12.521
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -1066.215223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.215223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.552922 (E_RNA)
where:
Base-Base interactions energy: -695.591
where: short stacking energy: -324.151
Base-Backbone interact. energy: 0.787
local terms energy: -371.749007
where:
bonds (distance) C4'-P energy: -73.205
bonds (distance) P-C4' energy: -73.706
flat angles C4'-P-C4' energy: -75.507
flat angles P-C4'-P energy: -51.421
tors. eta vs tors. theta energy: -97.910
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 216
Temperature: 0.950000
Total energy: -982.891586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.891586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.059512 (E_RNA)
where:
Base-Base interactions energy: -636.157
where: short stacking energy: -263.225
Base-Backbone interact. energy: -1.470
local terms energy: -345.432572
where:
bonds (distance) C4'-P energy: -74.875
bonds (distance) P-C4' energy: -70.413
flat angles C4'-P-C4' energy: -71.917
flat angles P-C4'-P energy: -44.960
tors. eta vs tors. theta energy: -83.268
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 216
Temperature: 1.000000
Total energy: -940.436091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.436091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.602198 (E_RNA)
where:
Base-Base interactions energy: -623.183
where: short stacking energy: -268.732
Base-Backbone interact. energy: -1.729
local terms energy: -315.690427
where:
bonds (distance) C4'-P energy: -57.552
bonds (distance) P-C4' energy: -60.799
flat angles C4'-P-C4' energy: -64.243
flat angles P-C4'-P energy: -43.686
tors. eta vs tors. theta energy: -89.410
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 216
Temperature: 1.050000
Total energy: -856.026582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.026582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.276851 (E_RNA)
where:
Base-Base interactions energy: -541.448
where: short stacking energy: -251.025
Base-Backbone interact. energy: -1.605
local terms energy: -313.223849
where:
bonds (distance) C4'-P energy: -65.911
bonds (distance) P-C4' energy: -65.495
flat angles C4'-P-C4' energy: -66.897
flat angles P-C4'-P energy: -32.598
tors. eta vs tors. theta energy: -82.323
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 216
Temperature: 1.100000
Total energy: -750.918758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.918758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.258026 (E_RNA)
where:
Base-Base interactions energy: -488.363
where: short stacking energy: -197.407
Base-Backbone interact. energy: -0.924
local terms energy: -261.971112
where:
bonds (distance) C4'-P energy: -56.621
bonds (distance) P-C4' energy: -55.038
flat angles C4'-P-C4' energy: -68.622
flat angles P-C4'-P energy: -40.332
tors. eta vs tors. theta energy: -41.358
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 216
Temperature: 1.150000
Total energy: -558.268235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.268235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.650728 (E_RNA)
where:
Base-Base interactions energy: -333.076
where: short stacking energy: -160.841
Base-Backbone interact. energy: 0.163
local terms energy: -225.737815
where:
bonds (distance) C4'-P energy: -53.051
bonds (distance) P-C4' energy: -57.517
flat angles C4'-P-C4' energy: -60.791
flat angles P-C4'-P energy: -26.165
tors. eta vs tors. theta energy: -28.214
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 216
Temperature: 1.200000
Total energy: -509.021667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.021667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.210004 (E_RNA)
where:
Base-Base interactions energy: -293.469
where: short stacking energy: -142.541
Base-Backbone interact. energy: 1.356
local terms energy: -217.097410
where:
bonds (distance) C4'-P energy: -61.615
bonds (distance) P-C4' energy: -59.222
flat angles C4'-P-C4' energy: -45.333
flat angles P-C4'-P energy: -36.806
tors. eta vs tors. theta energy: -14.122
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 216
Temperature: 1.250000
Total energy: -479.397719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.397719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.826300 (E_RNA)
where:
Base-Base interactions energy: -262.842
where: short stacking energy: -130.958
Base-Backbone interact. energy: -1.085
local terms energy: -215.899229
where:
bonds (distance) C4'-P energy: -65.007
bonds (distance) P-C4' energy: -59.660
flat angles C4'-P-C4' energy: -55.958
flat angles P-C4'-P energy: -29.935
tors. eta vs tors. theta energy: -5.340
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 216
Temperature: 1.300000
Total energy: -487.521623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.521623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.778562 (E_RNA)
where:
Base-Base interactions energy: -271.573
where: short stacking energy: -131.987
Base-Backbone interact. energy: -0.083
local terms energy: -216.122899
where:
bonds (distance) C4'-P energy: -59.828
bonds (distance) P-C4' energy: -50.682
flat angles C4'-P-C4' energy: -49.476
flat angles P-C4'-P energy: -33.708
tors. eta vs tors. theta energy: -22.429
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -421.402055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.402055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.603517 (E_RNA)
where:
Base-Base interactions energy: -214.736
where: short stacking energy: -97.383
Base-Backbone interact. energy: -0.948
local terms energy: -205.918825
where:
bonds (distance) C4'-P energy: -50.882
bonds (distance) P-C4' energy: -71.607
flat angles C4'-P-C4' energy: -59.129
flat angles P-C4'-P energy: -21.065
tors. eta vs tors. theta energy: -3.236
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -1049.068652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.068652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.290320 (E_RNA)
where:
Base-Base interactions energy: -682.529
where: short stacking energy: -307.528
Base-Backbone interact. energy: -1.039
local terms energy: -365.722677
where:
bonds (distance) C4'-P energy: -74.997
bonds (distance) P-C4' energy: -70.710
flat angles C4'-P-C4' energy: -75.314
flat angles P-C4'-P energy: -47.537
tors. eta vs tors. theta energy: -97.164
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 217
Temperature: 0.950000
Total energy: -959.900804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.900804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.151514 (E_RNA)
where:
Base-Base interactions energy: -638.521
where: short stacking energy: -294.783
Base-Backbone interact. energy: -0.227
local terms energy: -321.404060
where:
bonds (distance) C4'-P energy: -62.121
bonds (distance) P-C4' energy: -65.486
flat angles C4'-P-C4' energy: -64.864
flat angles P-C4'-P energy: -46.501
tors. eta vs tors. theta energy: -82.432
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 217
Temperature: 1.000000
Total energy: -960.571184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.571184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.128921 (E_RNA)
where:
Base-Base interactions energy: -622.934
where: short stacking energy: -258.245
Base-Backbone interact. energy: 0.136
local terms energy: -338.331445
where:
bonds (distance) C4'-P energy: -70.077
bonds (distance) P-C4' energy: -64.788
flat angles C4'-P-C4' energy: -72.074
flat angles P-C4'-P energy: -46.651
tors. eta vs tors. theta energy: -84.741
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 217
Temperature: 1.050000
Total energy: -835.021951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.021951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.443049 (E_RNA)
where:
Base-Base interactions energy: -520.294
where: short stacking energy: -244.384
Base-Backbone interact. energy: -0.976
local terms energy: -314.173356
where:
bonds (distance) C4'-P energy: -68.346
bonds (distance) P-C4' energy: -64.845
flat angles C4'-P-C4' energy: -74.556
flat angles P-C4'-P energy: -36.352
tors. eta vs tors. theta energy: -70.074
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 217
Temperature: 1.100000
Total energy: -737.760256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.760256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.033834 (E_RNA)
where:
Base-Base interactions energy: -456.514
where: short stacking energy: -203.835
Base-Backbone interact. energy: -0.802
local terms energy: -280.717902
where:
bonds (distance) C4'-P energy: -54.615
bonds (distance) P-C4' energy: -69.151
flat angles C4'-P-C4' energy: -57.798
flat angles P-C4'-P energy: -42.179
tors. eta vs tors. theta energy: -56.974
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 217
Temperature: 1.150000
Total energy: -606.131107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.131107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.282785 (E_RNA)
where:
Base-Base interactions energy: -342.994
where: short stacking energy: -178.258
Base-Backbone interact. energy: -0.720
local terms energy: -262.568843
where:
bonds (distance) C4'-P energy: -59.778
bonds (distance) P-C4' energy: -68.627
flat angles C4'-P-C4' energy: -63.056
flat angles P-C4'-P energy: -38.055
tors. eta vs tors. theta energy: -33.052
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 217
Temperature: 1.200000
Total energy: -524.734641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.734641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.095313 (E_RNA)
where:
Base-Base interactions energy: -292.692
where: short stacking energy: -143.041
Base-Backbone interact. energy: 0.460
local terms energy: -232.863689
where:
bonds (distance) C4'-P energy: -63.520
bonds (distance) P-C4' energy: -63.660
flat angles C4'-P-C4' energy: -62.337
flat angles P-C4'-P energy: -20.877
tors. eta vs tors. theta energy: -22.470
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 217
Temperature: 1.250000
Total energy: -545.565270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.565270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.730514 (E_RNA)
where:
Base-Base interactions energy: -297.821
where: short stacking energy: -154.829
Base-Backbone interact. energy: -0.809
local terms energy: -247.100067
where:
bonds (distance) C4'-P energy: -66.060
bonds (distance) P-C4' energy: -59.674
flat angles C4'-P-C4' energy: -55.841
flat angles P-C4'-P energy: -31.714
tors. eta vs tors. theta energy: -33.811
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 217
Temperature: 1.300000
Total energy: -439.719831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.719831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.033445 (E_RNA)
where:
Base-Base interactions energy: -239.259
where: short stacking energy: -114.996
Base-Backbone interact. energy: 0.243
local terms energy: -201.017724
where:
bonds (distance) C4'-P energy: -61.296
bonds (distance) P-C4' energy: -56.202
flat angles C4'-P-C4' energy: -43.207
flat angles P-C4'-P energy: -35.360
tors. eta vs tors. theta energy: -4.952
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -435.572099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.572099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.936714 (E_RNA)
where:
Base-Base interactions energy: -244.323
where: short stacking energy: -114.721
Base-Backbone interact. energy: -1.504
local terms energy: -190.109588
where:
bonds (distance) C4'-P energy: -47.779
bonds (distance) P-C4' energy: -61.315
flat angles C4'-P-C4' energy: -39.291
flat angles P-C4'-P energy: -29.106
tors. eta vs tors. theta energy: -12.618
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -997.131341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.131341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.734422 (E_RNA)
where:
Base-Base interactions energy: -639.932
where: short stacking energy: -296.251
Base-Backbone interact. energy: -1.465
local terms energy: -356.337621
where:
bonds (distance) C4'-P energy: -67.651
bonds (distance) P-C4' energy: -71.155
flat angles C4'-P-C4' energy: -83.995
flat angles P-C4'-P energy: -51.785
tors. eta vs tors. theta energy: -81.752
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 218
Temperature: 0.950000
Total energy: -1016.344195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.344195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.637624 (E_RNA)
where:
Base-Base interactions energy: -650.131
where: short stacking energy: -314.143
Base-Backbone interact. energy: -2.294
local terms energy: -364.212925
where:
bonds (distance) C4'-P energy: -68.219
bonds (distance) P-C4' energy: -76.996
flat angles C4'-P-C4' energy: -73.710
flat angles P-C4'-P energy: -47.203
tors. eta vs tors. theta energy: -98.086
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 218
Temperature: 1.000000
Total energy: -941.309364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.309364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.961658 (E_RNA)
where:
Base-Base interactions energy: -637.360
where: short stacking energy: -276.101
Base-Backbone interact. energy: -1.268
local terms energy: -303.333644
where:
bonds (distance) C4'-P energy: -63.348
bonds (distance) P-C4' energy: -63.574
flat angles C4'-P-C4' energy: -66.608
flat angles P-C4'-P energy: -36.917
tors. eta vs tors. theta energy: -72.886
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 218
Temperature: 1.050000
Total energy: -817.650750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.650750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.962749 (E_RNA)
where:
Base-Base interactions energy: -504.642
where: short stacking energy: -247.035
Base-Backbone interact. energy: 0.684
local terms energy: -314.004215
where:
bonds (distance) C4'-P energy: -61.662
bonds (distance) P-C4' energy: -67.706
flat angles C4'-P-C4' energy: -68.146
flat angles P-C4'-P energy: -45.907
tors. eta vs tors. theta energy: -70.583
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 218
Temperature: 1.100000
Total energy: -745.557520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.557520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.731184 (E_RNA)
where:
Base-Base interactions energy: -471.317
where: short stacking energy: -214.527
Base-Backbone interact. energy: -2.110
local terms energy: -272.304198
where:
bonds (distance) C4'-P energy: -57.840
bonds (distance) P-C4' energy: -68.370
flat angles C4'-P-C4' energy: -64.554
flat angles P-C4'-P energy: -31.515
tors. eta vs tors. theta energy: -50.025
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 218
Temperature: 1.150000
Total energy: -612.217062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.217062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.418236 (E_RNA)
where:
Base-Base interactions energy: -341.846
where: short stacking energy: -177.773
Base-Backbone interact. energy: -0.715
local terms energy: -269.856801
where:
bonds (distance) C4'-P energy: -58.322
bonds (distance) P-C4' energy: -63.073
flat angles C4'-P-C4' energy: -67.694
flat angles P-C4'-P energy: -46.438
tors. eta vs tors. theta energy: -34.329
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 218
Temperature: 1.200000
Total energy: -536.972439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.972439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.258253 (E_RNA)
where:
Base-Base interactions energy: -298.812
where: short stacking energy: -136.602
Base-Backbone interact. energy: -2.433
local terms energy: -236.013395
where:
bonds (distance) C4'-P energy: -61.717
bonds (distance) P-C4' energy: -53.296
flat angles C4'-P-C4' energy: -54.029
flat angles P-C4'-P energy: -40.550
tors. eta vs tors. theta energy: -26.421
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 218
Temperature: 1.250000
Total energy: -466.266346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.266346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.508047 (E_RNA)
where:
Base-Base interactions energy: -250.975
where: short stacking energy: -106.303
Base-Backbone interact. energy: 1.058
local terms energy: -216.591626
where:
bonds (distance) C4'-P energy: -48.302
bonds (distance) P-C4' energy: -60.425
flat angles C4'-P-C4' energy: -63.307
flat angles P-C4'-P energy: -33.688
tors. eta vs tors. theta energy: -10.870
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 218
Temperature: 1.300000
Total energy: -447.974134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.974134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.402008 (E_RNA)
where:
Base-Base interactions energy: -235.981
where: short stacking energy: -103.786
Base-Backbone interact. energy: -0.997
local terms energy: -211.424004
where:
bonds (distance) C4'-P energy: -52.917
bonds (distance) P-C4' energy: -59.535
flat angles C4'-P-C4' energy: -57.398
flat angles P-C4'-P energy: -33.315
tors. eta vs tors. theta energy: -8.259
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -452.648934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.648934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.010311 (E_RNA)
where:
Base-Base interactions energy: -230.716
where: short stacking energy: -98.753
Base-Backbone interact. energy: -0.465
local terms energy: -221.830278
where:
bonds (distance) C4'-P energy: -60.618
bonds (distance) P-C4' energy: -60.586
flat angles C4'-P-C4' energy: -57.777
flat angles P-C4'-P energy: -28.042
tors. eta vs tors. theta energy: -14.806
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -1007.694780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.694780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.778250 (E_RNA)
where:
Base-Base interactions energy: -655.193
where: short stacking energy: -286.081
Base-Backbone interact. energy: -0.965
local terms energy: -351.620485
where:
bonds (distance) C4'-P energy: -74.892
bonds (distance) P-C4' energy: -69.391
flat angles C4'-P-C4' energy: -63.143
flat angles P-C4'-P energy: -52.385
tors. eta vs tors. theta energy: -91.809
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 219
Temperature: 0.950000
Total energy: -1034.777699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.777699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.807283 (E_RNA)
where:
Base-Base interactions energy: -692.249
where: short stacking energy: -299.941
Base-Backbone interact. energy: -0.985
local terms energy: -341.573427
where:
bonds (distance) C4'-P energy: -53.406
bonds (distance) P-C4' energy: -64.676
flat angles C4'-P-C4' energy: -75.850
flat angles P-C4'-P energy: -52.942
tors. eta vs tors. theta energy: -94.700
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 219
Temperature: 1.000000
Total energy: -971.122338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.122338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.639213 (E_RNA)
where:
Base-Base interactions energy: -628.904
where: short stacking energy: -281.079
Base-Backbone interact. energy: -1.472
local terms energy: -341.263757
where:
bonds (distance) C4'-P energy: -67.942
bonds (distance) P-C4' energy: -77.310
flat angles C4'-P-C4' energy: -69.717
flat angles P-C4'-P energy: -50.499
tors. eta vs tors. theta energy: -75.795
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 219
Temperature: 1.050000
Total energy: -809.463720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.463720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.600206 (E_RNA)
where:
Base-Base interactions energy: -500.173
where: short stacking energy: -224.546
Base-Backbone interact. energy: -0.458
local terms energy: -308.969274
where:
bonds (distance) C4'-P energy: -64.431
bonds (distance) P-C4' energy: -73.925
flat angles C4'-P-C4' energy: -67.305
flat angles P-C4'-P energy: -40.143
tors. eta vs tors. theta energy: -63.166
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 219
Temperature: 1.100000
Total energy: -767.882114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.882114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.227630 (E_RNA)
where:
Base-Base interactions energy: -490.857
where: short stacking energy: -196.592
Base-Backbone interact. energy: -0.461
local terms energy: -276.909304
where:
bonds (distance) C4'-P energy: -57.431
bonds (distance) P-C4' energy: -63.746
flat angles C4'-P-C4' energy: -63.470
flat angles P-C4'-P energy: -36.998
tors. eta vs tors. theta energy: -55.264
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 219
Temperature: 1.150000
Total energy: -601.019288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.019288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.009952 (E_RNA)
where:
Base-Base interactions energy: -349.685
where: short stacking energy: -161.183
Base-Backbone interact. energy: 1.845
local terms energy: -254.170180
where:
bonds (distance) C4'-P energy: -59.206
bonds (distance) P-C4' energy: -58.900
flat angles C4'-P-C4' energy: -70.606
flat angles P-C4'-P energy: -33.598
tors. eta vs tors. theta energy: -31.860
Dist. restrs. and SS energy: 0.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 219
Temperature: 1.200000
Total energy: -548.907409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.907409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.087379 (E_RNA)
where:
Base-Base interactions energy: -321.410
where: short stacking energy: -146.601
Base-Backbone interact. energy: -1.722
local terms energy: -225.955794
where:
bonds (distance) C4'-P energy: -62.007
bonds (distance) P-C4' energy: -61.233
flat angles C4'-P-C4' energy: -62.898
flat angles P-C4'-P energy: -32.740
tors. eta vs tors. theta energy: -7.077
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 219
Temperature: 1.250000
Total energy: -503.468609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.468609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.756569 (E_RNA)
where:
Base-Base interactions energy: -283.815
where: short stacking energy: -145.568
Base-Backbone interact. energy: 0.016
local terms energy: -219.958333
where:
bonds (distance) C4'-P energy: -59.842
bonds (distance) P-C4' energy: -61.756
flat angles C4'-P-C4' energy: -49.978
flat angles P-C4'-P energy: -23.458
tors. eta vs tors. theta energy: -24.925
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 219
Temperature: 1.300000
Total energy: -445.201269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.201269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.567954 (E_RNA)
where:
Base-Base interactions energy: -241.301
where: short stacking energy: -110.066
Base-Backbone interact. energy: 3.830
local terms energy: -208.097640
where:
bonds (distance) C4'-P energy: -64.178
bonds (distance) P-C4' energy: -64.697
flat angles C4'-P-C4' energy: -43.263
flat angles P-C4'-P energy: -39.062
tors. eta vs tors. theta energy: 3.102
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -432.633037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.633037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.439166 (E_RNA)
where:
Base-Base interactions energy: -236.998
where: short stacking energy: -111.280
Base-Backbone interact. energy: 0.111
local terms energy: -196.551902
where:
bonds (distance) C4'-P energy: -55.429
bonds (distance) P-C4' energy: -59.019
flat angles C4'-P-C4' energy: -45.551
flat angles P-C4'-P energy: -33.117
tors. eta vs tors. theta energy: -3.435
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -1045.461854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.461854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.874943 (E_RNA)
where:
Base-Base interactions energy: -677.861
where: short stacking energy: -311.047
Base-Backbone interact. energy: -0.929
local terms energy: -367.084877
where:
bonds (distance) C4'-P energy: -75.443
bonds (distance) P-C4' energy: -70.064
flat angles C4'-P-C4' energy: -75.438
flat angles P-C4'-P energy: -46.983
tors. eta vs tors. theta energy: -99.157
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 220
Temperature: 0.950000
Total energy: -989.474034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.474034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.819205 (E_RNA)
where:
Base-Base interactions energy: -652.026
where: short stacking energy: -315.664
Base-Backbone interact. energy: -1.253
local terms energy: -336.540001
where:
bonds (distance) C4'-P energy: -60.638
bonds (distance) P-C4' energy: -64.181
flat angles C4'-P-C4' energy: -75.250
flat angles P-C4'-P energy: -51.247
tors. eta vs tors. theta energy: -85.224
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 220
Temperature: 1.000000
Total energy: -970.035268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.035268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.524386 (E_RNA)
where:
Base-Base interactions energy: -626.004
where: short stacking energy: -292.204
Base-Backbone interact. energy: -1.471
local terms energy: -343.049134
where:
bonds (distance) C4'-P energy: -70.642
bonds (distance) P-C4' energy: -70.868
flat angles C4'-P-C4' energy: -76.270
flat angles P-C4'-P energy: -44.702
tors. eta vs tors. theta energy: -80.567
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 220
Temperature: 1.050000
Total energy: -790.863860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.863860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.085728 (E_RNA)
where:
Base-Base interactions energy: -498.213
where: short stacking energy: -211.214
Base-Backbone interact. energy: 1.436
local terms energy: -294.309113
where:
bonds (distance) C4'-P energy: -69.101
bonds (distance) P-C4' energy: -62.381
flat angles C4'-P-C4' energy: -61.079
flat angles P-C4'-P energy: -40.346
tors. eta vs tors. theta energy: -61.403
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 220
Temperature: 1.100000
Total energy: -782.785144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.785144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.032118 (E_RNA)
where:
Base-Base interactions energy: -503.629
where: short stacking energy: -238.742
Base-Backbone interact. energy: -1.824
local terms energy: -277.579799
where:
bonds (distance) C4'-P energy: -47.536
bonds (distance) P-C4' energy: -69.165
flat angles C4'-P-C4' energy: -60.187
flat angles P-C4'-P energy: -42.540
tors. eta vs tors. theta energy: -58.152
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 220
Temperature: 1.150000
Total energy: -616.849283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.849283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.178600 (E_RNA)
where:
Base-Base interactions energy: -349.168
where: short stacking energy: -167.881
Base-Backbone interact. energy: -1.293
local terms energy: -266.717914
where:
bonds (distance) C4'-P energy: -55.044
bonds (distance) P-C4' energy: -62.603
flat angles C4'-P-C4' energy: -61.680
flat angles P-C4'-P energy: -48.645
tors. eta vs tors. theta energy: -38.746
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 220
Temperature: 1.200000
Total energy: -528.849083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.849083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.282102 (E_RNA)
where:
Base-Base interactions energy: -297.986
where: short stacking energy: -149.409
Base-Backbone interact. energy: 0.174
local terms energy: -231.470678
where:
bonds (distance) C4'-P energy: -57.725
bonds (distance) P-C4' energy: -61.257
flat angles C4'-P-C4' energy: -56.206
flat angles P-C4'-P energy: -25.235
tors. eta vs tors. theta energy: -31.049
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 220
Temperature: 1.250000
Total energy: -474.616562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.616562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.084567 (E_RNA)
where:
Base-Base interactions energy: -258.004
where: short stacking energy: -132.278
Base-Backbone interact. energy: 3.828
local terms energy: -220.907593
where:
bonds (distance) C4'-P energy: -56.360
bonds (distance) P-C4' energy: -55.754
flat angles C4'-P-C4' energy: -51.969
flat angles P-C4'-P energy: -35.764
tors. eta vs tors. theta energy: -21.060
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 220
Temperature: 1.300000
Total energy: -515.080863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.080863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.302195 (E_RNA)
where:
Base-Base interactions energy: -307.729
where: short stacking energy: -136.493
Base-Backbone interact. energy: -0.090
local terms energy: -207.482905
where:
bonds (distance) C4'-P energy: -54.120
bonds (distance) P-C4' energy: -58.404
flat angles C4'-P-C4' energy: -53.918
flat angles P-C4'-P energy: -26.722
tors. eta vs tors. theta energy: -14.319
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -431.817123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.817123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.157705 (E_RNA)
where:
Base-Base interactions energy: -243.424
where: short stacking energy: -107.227
Base-Backbone interact. energy: 1.822
local terms energy: -190.555545
where:
bonds (distance) C4'-P energy: -56.671
bonds (distance) P-C4' energy: -51.145
flat angles C4'-P-C4' energy: -45.238
flat angles P-C4'-P energy: -38.239
tors. eta vs tors. theta energy: 0.737
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -1039.906150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.906150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.108174 (E_RNA)
where:
Base-Base interactions energy: -677.450
where: short stacking energy: -302.874
Base-Backbone interact. energy: -0.522
local terms energy: -362.135609
where:
bonds (distance) C4'-P energy: -63.635
bonds (distance) P-C4' energy: -70.907
flat angles C4'-P-C4' energy: -76.150
flat angles P-C4'-P energy: -52.834
tors. eta vs tors. theta energy: -98.610
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 221
Temperature: 0.950000
Total energy: -1000.425770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.425770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.741310 (E_RNA)
where:
Base-Base interactions energy: -658.443
where: short stacking energy: -294.033
Base-Backbone interact. energy: 0.013
local terms energy: -342.310984
where:
bonds (distance) C4'-P energy: -65.350
bonds (distance) P-C4' energy: -69.952
flat angles C4'-P-C4' energy: -75.211
flat angles P-C4'-P energy: -47.399
tors. eta vs tors. theta energy: -84.399
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 221
Temperature: 1.000000
Total energy: -952.607893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.607893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.721429 (E_RNA)
where:
Base-Base interactions energy: -614.648
where: short stacking energy: -291.946
Base-Backbone interact. energy: -0.352
local terms energy: -337.721889
where:
bonds (distance) C4'-P energy: -56.155
bonds (distance) P-C4' energy: -72.563
flat angles C4'-P-C4' energy: -73.534
flat angles P-C4'-P energy: -53.186
tors. eta vs tors. theta energy: -82.283
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 221
Temperature: 1.050000
Total energy: -780.108616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.108616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.259520 (E_RNA)
where:
Base-Base interactions energy: -491.417
where: short stacking energy: -249.099
Base-Backbone interact. energy: -0.136
local terms energy: -288.707086
where:
bonds (distance) C4'-P energy: -54.874
bonds (distance) P-C4' energy: -62.745
flat angles C4'-P-C4' energy: -62.218
flat angles P-C4'-P energy: -45.762
tors. eta vs tors. theta energy: -63.109
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 221
Temperature: 1.100000
Total energy: -772.718656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.718656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.064186 (E_RNA)
where:
Base-Base interactions energy: -471.767
where: short stacking energy: -217.986
Base-Backbone interact. energy: -1.460
local terms energy: -299.837393
where:
bonds (distance) C4'-P energy: -56.052
bonds (distance) P-C4' energy: -57.108
flat angles C4'-P-C4' energy: -69.003
flat angles P-C4'-P energy: -46.949
tors. eta vs tors. theta energy: -70.726
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 221
Temperature: 1.150000
Total energy: -577.013530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.013530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.320472 (E_RNA)
where:
Base-Base interactions energy: -309.076
where: short stacking energy: -162.017
Base-Backbone interact. energy: -1.933
local terms energy: -266.311322
where:
bonds (distance) C4'-P energy: -62.748
bonds (distance) P-C4' energy: -62.872
flat angles C4'-P-C4' energy: -63.574
flat angles P-C4'-P energy: -38.895
tors. eta vs tors. theta energy: -38.222
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 221
Temperature: 1.200000
Total energy: -550.916199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.916199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.057834 (E_RNA)
where:
Base-Base interactions energy: -309.389
where: short stacking energy: -166.357
Base-Backbone interact. energy: 0.674
local terms energy: -242.342987
where:
bonds (distance) C4'-P energy: -53.612
bonds (distance) P-C4' energy: -62.400
flat angles C4'-P-C4' energy: -62.383
flat angles P-C4'-P energy: -32.512
tors. eta vs tors. theta energy: -31.435
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 221
Temperature: 1.250000
Total energy: -544.311028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.311028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.400334 (E_RNA)
where:
Base-Base interactions energy: -304.719
where: short stacking energy: -154.283
Base-Backbone interact. energy: -0.817
local terms energy: -238.864384
where:
bonds (distance) C4'-P energy: -60.866
bonds (distance) P-C4' energy: -65.112
flat angles C4'-P-C4' energy: -52.515
flat angles P-C4'-P energy: -27.261
tors. eta vs tors. theta energy: -33.110
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 221
Temperature: 1.300000
Total energy: -450.333701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.333701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.975157 (E_RNA)
where:
Base-Base interactions energy: -227.982
where: short stacking energy: -122.637
Base-Backbone interact. energy: -3.400
local terms energy: -219.593274
where:
bonds (distance) C4'-P energy: -53.404
bonds (distance) P-C4' energy: -63.942
flat angles C4'-P-C4' energy: -60.725
flat angles P-C4'-P energy: -31.013
tors. eta vs tors. theta energy: -10.509
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -457.411218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.411218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.897615 (E_RNA)
where:
Base-Base interactions energy: -243.063
where: short stacking energy: -100.813
Base-Backbone interact. energy: 0.269
local terms energy: -216.103658
where:
bonds (distance) C4'-P energy: -53.370
bonds (distance) P-C4' energy: -67.701
flat angles C4'-P-C4' energy: -53.681
flat angles P-C4'-P energy: -32.087
tors. eta vs tors. theta energy: -9.265
Dist. restrs. and SS energy: 1.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -1052.277428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.277428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.520014 (E_RNA)
where:
Base-Base interactions energy: -690.076
where: short stacking energy: -316.032
Base-Backbone interact. energy: -1.439
local terms energy: -361.004588
where:
bonds (distance) C4'-P energy: -76.431
bonds (distance) P-C4' energy: -71.177
flat angles C4'-P-C4' energy: -72.091
flat angles P-C4'-P energy: -49.158
tors. eta vs tors. theta energy: -92.147
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 222
Temperature: 0.950000
Total energy: -1024.471097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.471097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.625193 (E_RNA)
where:
Base-Base interactions energy: -665.872
where: short stacking energy: -302.718
Base-Backbone interact. energy: -1.799
local terms energy: -356.954417
where:
bonds (distance) C4'-P energy: -63.281
bonds (distance) P-C4' energy: -79.210
flat angles C4'-P-C4' energy: -72.465
flat angles P-C4'-P energy: -44.447
tors. eta vs tors. theta energy: -97.552
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 222
Temperature: 1.000000
Total energy: -947.821920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.821920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.826641 (E_RNA)
where:
Base-Base interactions energy: -622.631
where: short stacking energy: -303.028
Base-Backbone interact. energy: -0.922
local terms energy: -324.273082
where:
bonds (distance) C4'-P energy: -64.920
bonds (distance) P-C4' energy: -57.049
flat angles C4'-P-C4' energy: -75.146
flat angles P-C4'-P energy: -41.619
tors. eta vs tors. theta energy: -85.539
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 222
Temperature: 1.050000
Total energy: -781.593616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.593616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.632078 (E_RNA)
where:
Base-Base interactions energy: -494.598
where: short stacking energy: -234.225
Base-Backbone interact. energy: -3.756
local terms energy: -283.278238
where:
bonds (distance) C4'-P energy: -41.686
bonds (distance) P-C4' energy: -70.941
flat angles C4'-P-C4' energy: -70.507
flat angles P-C4'-P energy: -37.723
tors. eta vs tors. theta energy: -62.422
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 222
Temperature: 1.100000
Total energy: -741.606850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.606850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.964868 (E_RNA)
where:
Base-Base interactions energy: -453.227
where: short stacking energy: -194.572
Base-Backbone interact. energy: -1.597
local terms energy: -287.140922
where:
bonds (distance) C4'-P energy: -54.705
bonds (distance) P-C4' energy: -67.424
flat angles C4'-P-C4' energy: -63.491
flat angles P-C4'-P energy: -44.653
tors. eta vs tors. theta energy: -56.868
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 222
Temperature: 1.150000
Total energy: -639.024736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.024736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.242187 (E_RNA)
where:
Base-Base interactions energy: -371.804
where: short stacking energy: -195.808
Base-Backbone interact. energy: -0.193
local terms energy: -267.244764
where:
bonds (distance) C4'-P energy: -54.242
bonds (distance) P-C4' energy: -63.264
flat angles C4'-P-C4' energy: -58.802
flat angles P-C4'-P energy: -48.580
tors. eta vs tors. theta energy: -42.357
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 222
Temperature: 1.200000
Total energy: -492.267177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.267177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.255131 (E_RNA)
where:
Base-Base interactions energy: -259.024
where: short stacking energy: -153.704
Base-Backbone interact. energy: -0.392
local terms energy: -236.839656
where:
bonds (distance) C4'-P energy: -56.040
bonds (distance) P-C4' energy: -61.281
flat angles C4'-P-C4' energy: -65.753
flat angles P-C4'-P energy: -34.551
tors. eta vs tors. theta energy: -19.214
Dist. restrs. and SS energy: 3.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 222
Temperature: 1.250000
Total energy: -496.494249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.494249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.721301 (E_RNA)
where:
Base-Base interactions energy: -277.323
where: short stacking energy: -136.532
Base-Backbone interact. energy: -0.760
local terms energy: -218.637921
where:
bonds (distance) C4'-P energy: -44.651
bonds (distance) P-C4' energy: -60.449
flat angles C4'-P-C4' energy: -58.614
flat angles P-C4'-P energy: -26.942
tors. eta vs tors. theta energy: -27.981
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 222
Temperature: 1.300000
Total energy: -454.464426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.464426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.002539 (E_RNA)
where:
Base-Base interactions energy: -256.209
where: short stacking energy: -109.944
Base-Backbone interact. energy: 0.153
local terms energy: -198.945898
where:
bonds (distance) C4'-P energy: -60.897
bonds (distance) P-C4' energy: -50.829
flat angles C4'-P-C4' energy: -47.685
flat angles P-C4'-P energy: -30.904
tors. eta vs tors. theta energy: -8.630
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -451.821633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.821633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.796513 (E_RNA)
where:
Base-Base interactions energy: -232.958
where: short stacking energy: -125.459
Base-Backbone interact. energy: -2.483
local terms energy: -217.355990
where:
bonds (distance) C4'-P energy: -70.325
bonds (distance) P-C4' energy: -38.540
flat angles C4'-P-C4' energy: -50.264
flat angles P-C4'-P energy: -39.368
tors. eta vs tors. theta energy: -18.860
Dist. restrs. and SS energy: 0.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -1049.841942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.841942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.881747 (E_RNA)
where:
Base-Base interactions energy: -696.896
where: short stacking energy: -310.359
Base-Backbone interact. energy: 0.900
local terms energy: -353.885701
where:
bonds (distance) C4'-P energy: -64.522
bonds (distance) P-C4' energy: -60.300
flat angles C4'-P-C4' energy: -75.899
flat angles P-C4'-P energy: -59.187
tors. eta vs tors. theta energy: -93.977
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 223
Temperature: 0.950000
Total energy: -1018.936347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.936347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.951422 (E_RNA)
where:
Base-Base interactions energy: -665.193
where: short stacking energy: -283.628
Base-Backbone interact. energy: -0.496
local terms energy: -353.262692
where:
bonds (distance) C4'-P energy: -71.241
bonds (distance) P-C4' energy: -66.861
flat angles C4'-P-C4' energy: -74.511
flat angles P-C4'-P energy: -43.779
tors. eta vs tors. theta energy: -96.872
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 223
Temperature: 1.000000
Total energy: -933.404452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.404452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.561160 (E_RNA)
where:
Base-Base interactions energy: -608.735
where: short stacking energy: -273.333
Base-Backbone interact. energy: -0.851
local terms energy: -323.974460
where:
bonds (distance) C4'-P energy: -61.299
bonds (distance) P-C4' energy: -70.037
flat angles C4'-P-C4' energy: -77.653
flat angles P-C4'-P energy: -36.033
tors. eta vs tors. theta energy: -78.952
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 223
Temperature: 1.050000
Total energy: -842.161745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.161745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.375057 (E_RNA)
where:
Base-Base interactions energy: -527.495
where: short stacking energy: -270.098
Base-Backbone interact. energy: 1.564
local terms energy: -316.444459
where:
bonds (distance) C4'-P energy: -52.646
bonds (distance) P-C4' energy: -61.926
flat angles C4'-P-C4' energy: -71.106
flat angles P-C4'-P energy: -48.240
tors. eta vs tors. theta energy: -82.527
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 223
Temperature: 1.100000
Total energy: -789.123961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.123961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.445637 (E_RNA)
where:
Base-Base interactions energy: -501.836
where: short stacking energy: -222.965
Base-Backbone interact. energy: 5.143
local terms energy: -292.753311
where:
bonds (distance) C4'-P energy: -70.062
bonds (distance) P-C4' energy: -55.558
flat angles C4'-P-C4' energy: -64.748
flat angles P-C4'-P energy: -44.781
tors. eta vs tors. theta energy: -57.604
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 223
Temperature: 1.150000
Total energy: -627.601252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.601252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.816299 (E_RNA)
where:
Base-Base interactions energy: -379.202
where: short stacking energy: -183.285
Base-Backbone interact. energy: 0.646
local terms energy: -249.261016
where:
bonds (distance) C4'-P energy: -65.233
bonds (distance) P-C4' energy: -55.778
flat angles C4'-P-C4' energy: -55.469
flat angles P-C4'-P energy: -36.065
tors. eta vs tors. theta energy: -36.717
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 223
Temperature: 1.200000
Total energy: -531.621077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.621077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.499573 (E_RNA)
where:
Base-Base interactions energy: -286.141
where: short stacking energy: -144.457
Base-Backbone interact. energy: -1.623
local terms energy: -244.735985
where:
bonds (distance) C4'-P energy: -58.736
bonds (distance) P-C4' energy: -65.454
flat angles C4'-P-C4' energy: -56.618
flat angles P-C4'-P energy: -36.867
tors. eta vs tors. theta energy: -27.061
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 223
Temperature: 1.250000
Total energy: -503.260549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.260549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.149987 (E_RNA)
where:
Base-Base interactions energy: -281.724
where: short stacking energy: -131.191
Base-Backbone interact. energy: -2.257
local terms energy: -220.169265
where:
bonds (distance) C4'-P energy: -49.239
bonds (distance) P-C4' energy: -55.034
flat angles C4'-P-C4' energy: -63.514
flat angles P-C4'-P energy: -44.934
tors. eta vs tors. theta energy: -7.447
Dist. restrs. and SS energy: 0.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 223
Temperature: 1.300000
Total energy: -455.764082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.764082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.670952 (E_RNA)
where:
Base-Base interactions energy: -245.199
where: short stacking energy: -137.794
Base-Backbone interact. energy: 0.170
local terms energy: -211.642235
where:
bonds (distance) C4'-P energy: -44.333
bonds (distance) P-C4' energy: -60.181
flat angles C4'-P-C4' energy: -62.518
flat angles P-C4'-P energy: -35.288
tors. eta vs tors. theta energy: -9.322
Dist. restrs. and SS energy: 0.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -436.561533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.561533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.797072 (E_RNA)
where:
Base-Base interactions energy: -209.827
where: short stacking energy: -107.565
Base-Backbone interact. energy: -0.841
local terms energy: -227.129375
where:
bonds (distance) C4'-P energy: -50.124
bonds (distance) P-C4' energy: -69.678
flat angles C4'-P-C4' energy: -58.604
flat angles P-C4'-P energy: -32.868
tors. eta vs tors. theta energy: -15.856
Dist. restrs. and SS energy: 1.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -1033.952002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.952002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.079814 (E_RNA)
where:
Base-Base interactions energy: -668.110
where: short stacking energy: -308.798
Base-Backbone interact. energy: -0.582
local terms energy: -365.386978
where:
bonds (distance) C4'-P energy: -68.533
bonds (distance) P-C4' energy: -72.759
flat angles C4'-P-C4' energy: -79.156
flat angles P-C4'-P energy: -52.497
tors. eta vs tors. theta energy: -92.441
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 224
Temperature: 0.950000
Total energy: -980.909245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.909245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.076008 (E_RNA)
where:
Base-Base interactions energy: -637.738
where: short stacking energy: -284.774
Base-Backbone interact. energy: -1.869
local terms energy: -341.469406
where:
bonds (distance) C4'-P energy: -67.518
bonds (distance) P-C4' energy: -64.676
flat angles C4'-P-C4' energy: -73.959
flat angles P-C4'-P energy: -54.241
tors. eta vs tors. theta energy: -81.075
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 224
Temperature: 1.000000
Total energy: -909.325655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.325655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.814797 (E_RNA)
where:
Base-Base interactions energy: -582.378
where: short stacking energy: -261.842
Base-Backbone interact. energy: -2.154
local terms energy: -325.283167
where:
bonds (distance) C4'-P energy: -71.807
bonds (distance) P-C4' energy: -58.343
flat angles C4'-P-C4' energy: -67.762
flat angles P-C4'-P energy: -51.886
tors. eta vs tors. theta energy: -75.486
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 224
Temperature: 1.050000
Total energy: -823.983305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.983305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.126568 (E_RNA)
where:
Base-Base interactions energy: -503.949
where: short stacking energy: -247.516
Base-Backbone interact. energy: -2.098
local terms energy: -318.079325
where:
bonds (distance) C4'-P energy: -61.751
bonds (distance) P-C4' energy: -67.837
flat angles C4'-P-C4' energy: -70.194
flat angles P-C4'-P energy: -48.089
tors. eta vs tors. theta energy: -70.208
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 224
Temperature: 1.100000
Total energy: -754.642872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.642872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.949812 (E_RNA)
where:
Base-Base interactions energy: -475.598
where: short stacking energy: -204.978
Base-Backbone interact. energy: -1.596
local terms energy: -277.755583
where:
bonds (distance) C4'-P energy: -62.493
bonds (distance) P-C4' energy: -64.275
flat angles C4'-P-C4' energy: -61.098
flat angles P-C4'-P energy: -34.678
tors. eta vs tors. theta energy: -55.211
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 224
Temperature: 1.150000
Total energy: -580.444865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.444865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.812461 (E_RNA)
where:
Base-Base interactions energy: -339.601
where: short stacking energy: -157.716
Base-Backbone interact. energy: -2.011
local terms energy: -239.199907
where:
bonds (distance) C4'-P energy: -60.325
bonds (distance) P-C4' energy: -54.062
flat angles C4'-P-C4' energy: -57.816
flat angles P-C4'-P energy: -38.928
tors. eta vs tors. theta energy: -28.068
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 224
Temperature: 1.200000
Total energy: -559.123998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.123998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.218464 (E_RNA)
where:
Base-Base interactions energy: -294.291
where: short stacking energy: -156.004
Base-Backbone interact. energy: -0.467
local terms energy: -264.460403
where:
bonds (distance) C4'-P energy: -68.578
bonds (distance) P-C4' energy: -43.573
flat angles C4'-P-C4' energy: -68.089
flat angles P-C4'-P energy: -40.390
tors. eta vs tors. theta energy: -43.829
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 224
Temperature: 1.250000
Total energy: -486.798525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.798525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.193653 (E_RNA)
where:
Base-Base interactions energy: -264.156
where: short stacking energy: -132.133
Base-Backbone interact. energy: -3.358
local terms energy: -219.679651
where:
bonds (distance) C4'-P energy: -61.429
bonds (distance) P-C4' energy: -69.255
flat angles C4'-P-C4' energy: -46.606
flat angles P-C4'-P energy: -29.633
tors. eta vs tors. theta energy: -12.757
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 224
Temperature: 1.300000
Total energy: -460.655140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.655140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.000984 (E_RNA)
where:
Base-Base interactions energy: -233.067
where: short stacking energy: -113.306
Base-Backbone interact. energy: -1.585
local terms energy: -226.349047
where:
bonds (distance) C4'-P energy: -63.608
bonds (distance) P-C4' energy: -61.944
flat angles C4'-P-C4' energy: -59.675
flat angles P-C4'-P energy: -39.378
tors. eta vs tors. theta energy: -1.744
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -475.211559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.211559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.336964 (E_RNA)
where:
Base-Base interactions energy: -237.126
where: short stacking energy: -122.873
Base-Backbone interact. energy: -1.791
local terms energy: -236.419869
where:
bonds (distance) C4'-P energy: -65.727
bonds (distance) P-C4' energy: -73.614
flat angles C4'-P-C4' energy: -48.228
flat angles P-C4'-P energy: -27.271
tors. eta vs tors. theta energy: -21.579
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -1042.468483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.468483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.573286 (E_RNA)
where:
Base-Base interactions energy: -698.051
where: short stacking energy: -314.442
Base-Backbone interact. energy: -1.815
local terms energy: -342.707237
where:
bonds (distance) C4'-P energy: -71.529
bonds (distance) P-C4' energy: -62.865
flat angles C4'-P-C4' energy: -69.128
flat angles P-C4'-P energy: -47.875
tors. eta vs tors. theta energy: -91.310
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 225
Temperature: 0.950000
Total energy: -948.001778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.001778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.070034 (E_RNA)
where:
Base-Base interactions energy: -597.924
where: short stacking energy: -257.410
Base-Backbone interact. energy: -0.454
local terms energy: -349.692059
where:
bonds (distance) C4'-P energy: -71.069
bonds (distance) P-C4' energy: -67.909
flat angles C4'-P-C4' energy: -79.871
flat angles P-C4'-P energy: -49.483
tors. eta vs tors. theta energy: -81.360
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 225
Temperature: 1.000000
Total energy: -965.396563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.396563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.507576 (E_RNA)
where:
Base-Base interactions energy: -624.495
where: short stacking energy: -270.432
Base-Backbone interact. energy: -0.926
local terms energy: -340.087113
where:
bonds (distance) C4'-P energy: -64.514
bonds (distance) P-C4' energy: -66.593
flat angles C4'-P-C4' energy: -72.075
flat angles P-C4'-P energy: -54.348
tors. eta vs tors. theta energy: -82.558
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 225
Temperature: 1.050000
Total energy: -844.275787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.275787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.481480 (E_RNA)
where:
Base-Base interactions energy: -550.814
where: short stacking energy: -249.901
Base-Backbone interact. energy: 2.076
local terms energy: -295.743440
where:
bonds (distance) C4'-P energy: -65.081
bonds (distance) P-C4' energy: -54.740
flat angles C4'-P-C4' energy: -69.658
flat angles P-C4'-P energy: -31.921
tors. eta vs tors. theta energy: -74.344
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 225
Temperature: 1.100000
Total energy: -760.929894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.929894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.025536 (E_RNA)
where:
Base-Base interactions energy: -472.748
where: short stacking energy: -222.441
Base-Backbone interact. energy: -2.370
local terms energy: -285.908432
where:
bonds (distance) C4'-P energy: -62.352
bonds (distance) P-C4' energy: -57.724
flat angles C4'-P-C4' energy: -64.323
flat angles P-C4'-P energy: -42.805
tors. eta vs tors. theta energy: -58.705
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 225
Temperature: 1.150000
Total energy: -641.283035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.283035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.754853 (E_RNA)
where:
Base-Base interactions energy: -363.389
where: short stacking energy: -181.901
Base-Backbone interact. energy: -1.224
local terms energy: -277.141949
where:
bonds (distance) C4'-P energy: -56.176
bonds (distance) P-C4' energy: -69.929
flat angles C4'-P-C4' energy: -61.567
flat angles P-C4'-P energy: -39.478
tors. eta vs tors. theta energy: -49.992
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 225
Temperature: 1.200000
Total energy: -504.605640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.605640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.761591 (E_RNA)
where:
Base-Base interactions energy: -262.806
where: short stacking energy: -123.645
Base-Backbone interact. energy: 2.110
local terms energy: -244.065032
where:
bonds (distance) C4'-P energy: -55.495
bonds (distance) P-C4' energy: -68.815
flat angles C4'-P-C4' energy: -63.271
flat angles P-C4'-P energy: -27.688
tors. eta vs tors. theta energy: -28.796
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 225
Temperature: 1.250000
Total energy: -492.279994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.279994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.400292 (E_RNA)
where:
Base-Base interactions energy: -294.639
where: short stacking energy: -141.168
Base-Backbone interact. energy: -0.296
local terms energy: -203.465795
where:
bonds (distance) C4'-P energy: -51.743
bonds (distance) P-C4' energy: -53.690
flat angles C4'-P-C4' energy: -59.024
flat angles P-C4'-P energy: -29.435
tors. eta vs tors. theta energy: -9.575
Dist. restrs. and SS energy: 6.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 225
Temperature: 1.300000
Total energy: -460.680465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.680465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.317464 (E_RNA)
where:
Base-Base interactions energy: -224.179
where: short stacking energy: -121.056
Base-Backbone interact. energy: 0.098
local terms energy: -237.236283
where:
bonds (distance) C4'-P energy: -60.474
bonds (distance) P-C4' energy: -68.807
flat angles C4'-P-C4' energy: -59.998
flat angles P-C4'-P energy: -35.655
tors. eta vs tors. theta energy: -12.303
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -433.698703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.698703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.081328 (E_RNA)
where:
Base-Base interactions energy: -234.548
where: short stacking energy: -110.298
Base-Backbone interact. energy: 1.736
local terms energy: -201.269743
where:
bonds (distance) C4'-P energy: -65.860
bonds (distance) P-C4' energy: -34.150
flat angles C4'-P-C4' energy: -44.647
flat angles P-C4'-P energy: -39.011
tors. eta vs tors. theta energy: -17.602
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -1024.192441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.192441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.410454 (E_RNA)
where:
Base-Base interactions energy: -665.106
where: short stacking energy: -274.425
Base-Backbone interact. energy: -1.989
local terms energy: -357.315367
where:
bonds (distance) C4'-P energy: -69.710
bonds (distance) P-C4' energy: -70.319
flat angles C4'-P-C4' energy: -78.290
flat angles P-C4'-P energy: -52.259
tors. eta vs tors. theta energy: -86.737
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 226
Temperature: 0.950000
Total energy: -970.007591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.007591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.328908 (E_RNA)
where:
Base-Base interactions energy: -623.262
where: short stacking energy: -252.797
Base-Backbone interact. energy: -2.516
local terms energy: -344.551185
where:
bonds (distance) C4'-P energy: -78.662
bonds (distance) P-C4' energy: -75.744
flat angles C4'-P-C4' energy: -69.202
flat angles P-C4'-P energy: -46.473
tors. eta vs tors. theta energy: -74.471
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 226
Temperature: 1.000000
Total energy: -971.201237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.201237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.529160 (E_RNA)
where:
Base-Base interactions energy: -631.519
where: short stacking energy: -272.679
Base-Backbone interact. energy: 2.566
local terms energy: -342.575951
where:
bonds (distance) C4'-P energy: -75.911
bonds (distance) P-C4' energy: -62.829
flat angles C4'-P-C4' energy: -74.129
flat angles P-C4'-P energy: -50.719
tors. eta vs tors. theta energy: -78.988
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 226
Temperature: 1.050000
Total energy: -822.458132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.458132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.711782 (E_RNA)
where:
Base-Base interactions energy: -515.716
where: short stacking energy: -248.960
Base-Backbone interact. energy: -0.134
local terms energy: -306.861725
where:
bonds (distance) C4'-P energy: -63.300
bonds (distance) P-C4' energy: -75.271
flat angles C4'-P-C4' energy: -65.121
flat angles P-C4'-P energy: -41.154
tors. eta vs tors. theta energy: -62.015
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 226
Temperature: 1.100000
Total energy: -774.283874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.283874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.564994 (E_RNA)
where:
Base-Base interactions energy: -485.152
where: short stacking energy: -203.043
Base-Backbone interact. energy: -0.002
local terms energy: -289.410575
where:
bonds (distance) C4'-P energy: -65.967
bonds (distance) P-C4' energy: -59.631
flat angles C4'-P-C4' energy: -74.213
flat angles P-C4'-P energy: -51.782
tors. eta vs tors. theta energy: -37.817
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 226
Temperature: 1.150000
Total energy: -609.871185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.871185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.655621 (E_RNA)
where:
Base-Base interactions energy: -333.296
where: short stacking energy: -168.640
Base-Backbone interact. energy: -1.772
local terms energy: -275.588027
where:
bonds (distance) C4'-P energy: -66.789
bonds (distance) P-C4' energy: -66.848
flat angles C4'-P-C4' energy: -69.739
flat angles P-C4'-P energy: -38.457
tors. eta vs tors. theta energy: -33.755
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 226
Temperature: 1.200000
Total energy: -538.453436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.453436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.739212 (E_RNA)
where:
Base-Base interactions energy: -305.100
where: short stacking energy: -148.903
Base-Backbone interact. energy: 7.475
local terms energy: -241.113544
where:
bonds (distance) C4'-P energy: -60.680
bonds (distance) P-C4' energy: -69.749
flat angles C4'-P-C4' energy: -55.918
flat angles P-C4'-P energy: -39.537
tors. eta vs tors. theta energy: -15.230
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 226
Temperature: 1.250000
Total energy: -474.196175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.196175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.453002 (E_RNA)
where:
Base-Base interactions energy: -251.979
where: short stacking energy: -138.610
Base-Backbone interact. energy: 2.093
local terms energy: -224.567029
where:
bonds (distance) C4'-P energy: -48.987
bonds (distance) P-C4' energy: -62.606
flat angles C4'-P-C4' energy: -65.859
flat angles P-C4'-P energy: -35.576
tors. eta vs tors. theta energy: -11.539
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 226
Temperature: 1.300000
Total energy: -465.509668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.509668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.245735 (E_RNA)
where:
Base-Base interactions energy: -246.305
where: short stacking energy: -115.395
Base-Backbone interact. energy: -1.236
local terms energy: -218.704482
where:
bonds (distance) C4'-P energy: -59.941
bonds (distance) P-C4' energy: -71.991
flat angles C4'-P-C4' energy: -54.407
flat angles P-C4'-P energy: -29.468
tors. eta vs tors. theta energy: -2.899
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -413.795759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.795759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.998451 (E_RNA)
where:
Base-Base interactions energy: -220.930
where: short stacking energy: -111.954
Base-Backbone interact. energy: -1.210
local terms energy: -191.858485
where:
bonds (distance) C4'-P energy: -56.714
bonds (distance) P-C4' energy: -61.157
flat angles C4'-P-C4' energy: -51.730
flat angles P-C4'-P energy: -27.037
tors. eta vs tors. theta energy: 4.779
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -1025.523394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.523394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.840532 (E_RNA)
where:
Base-Base interactions energy: -688.305
where: short stacking energy: -291.298
Base-Backbone interact. energy: -0.727
local terms energy: -336.808537
where:
bonds (distance) C4'-P energy: -69.883
bonds (distance) P-C4' energy: -64.635
flat angles C4'-P-C4' energy: -73.432
flat angles P-C4'-P energy: -48.315
tors. eta vs tors. theta energy: -80.544
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 227
Temperature: 0.950000
Total energy: -983.506081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.506081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.723420 (E_RNA)
where:
Base-Base interactions energy: -644.932
where: short stacking energy: -285.702
Base-Backbone interact. energy: 0.884
local terms energy: -339.676173
where:
bonds (distance) C4'-P energy: -71.881
bonds (distance) P-C4' energy: -68.482
flat angles C4'-P-C4' energy: -76.292
flat angles P-C4'-P energy: -41.970
tors. eta vs tors. theta energy: -81.051
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 227
Temperature: 1.000000
Total energy: -938.921398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.921398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.220655 (E_RNA)
where:
Base-Base interactions energy: -604.310
where: short stacking energy: -246.938
Base-Backbone interact. energy: -0.767
local terms energy: -334.143225
where:
bonds (distance) C4'-P energy: -68.009
bonds (distance) P-C4' energy: -62.787
flat angles C4'-P-C4' energy: -73.525
flat angles P-C4'-P energy: -53.129
tors. eta vs tors. theta energy: -76.694
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 227
Temperature: 1.050000
Total energy: -804.111090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.111090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.808705 (E_RNA)
where:
Base-Base interactions energy: -501.030
where: short stacking energy: -226.439
Base-Backbone interact. energy: -0.385
local terms energy: -303.393025
where:
bonds (distance) C4'-P energy: -49.853
bonds (distance) P-C4' energy: -66.861
flat angles C4'-P-C4' energy: -73.680
flat angles P-C4'-P energy: -51.173
tors. eta vs tors. theta energy: -61.826
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 227
Temperature: 1.100000
Total energy: -775.192336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.192336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.491128 (E_RNA)
where:
Base-Base interactions energy: -469.733
where: short stacking energy: -247.381
Base-Backbone interact. energy: -2.281
local terms energy: -303.477408
where:
bonds (distance) C4'-P energy: -60.876
bonds (distance) P-C4' energy: -67.441
flat angles C4'-P-C4' energy: -63.927
flat angles P-C4'-P energy: -39.583
tors. eta vs tors. theta energy: -71.651
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 227
Temperature: 1.150000
Total energy: -658.289740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.289740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.699514 (E_RNA)
where:
Base-Base interactions energy: -402.520
where: short stacking energy: -185.734
Base-Backbone interact. energy: 7.445
local terms energy: -263.623752
where:
bonds (distance) C4'-P energy: -60.379
bonds (distance) P-C4' energy: -63.869
flat angles C4'-P-C4' energy: -59.486
flat angles P-C4'-P energy: -31.773
tors. eta vs tors. theta energy: -48.116
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 227
Temperature: 1.200000
Total energy: -577.714943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.714943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.856949 (E_RNA)
where:
Base-Base interactions energy: -326.020
where: short stacking energy: -158.287
Base-Backbone interact. energy: 0.049
local terms energy: -251.886459
where:
bonds (distance) C4'-P energy: -67.360
bonds (distance) P-C4' energy: -60.314
flat angles C4'-P-C4' energy: -52.817
flat angles P-C4'-P energy: -36.720
tors. eta vs tors. theta energy: -34.676
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 227
Temperature: 1.250000
Total energy: -497.716297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.716297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.004040 (E_RNA)
where:
Base-Base interactions energy: -274.177
where: short stacking energy: -119.796
Base-Backbone interact. energy: 2.372
local terms energy: -226.199876
where:
bonds (distance) C4'-P energy: -52.368
bonds (distance) P-C4' energy: -66.557
flat angles C4'-P-C4' energy: -50.595
flat angles P-C4'-P energy: -44.179
tors. eta vs tors. theta energy: -12.501
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 227
Temperature: 1.300000
Total energy: -473.563747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.563747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.288938 (E_RNA)
where:
Base-Base interactions energy: -270.160
where: short stacking energy: -123.485
Base-Backbone interact. energy: -1.889
local terms energy: -202.239587
where:
bonds (distance) C4'-P energy: -49.484
bonds (distance) P-C4' energy: -66.624
flat angles C4'-P-C4' energy: -46.654
flat angles P-C4'-P energy: -18.009
tors. eta vs tors. theta energy: -21.469
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -441.711301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.711301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.639948 (E_RNA)
where:
Base-Base interactions energy: -236.208
where: short stacking energy: -129.455
Base-Backbone interact. energy: 5.406
local terms energy: -211.838575
where:
bonds (distance) C4'-P energy: -56.421
bonds (distance) P-C4' energy: -54.589
flat angles C4'-P-C4' energy: -54.217
flat angles P-C4'-P energy: -41.303
tors. eta vs tors. theta energy: -5.309
Dist. restrs. and SS energy: 0.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -1045.429439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.429439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.582977 (E_RNA)
where:
Base-Base interactions energy: -695.565
where: short stacking energy: -303.632
Base-Backbone interact. energy: 1.067
local terms energy: -351.085485
where:
bonds (distance) C4'-P energy: -65.724
bonds (distance) P-C4' energy: -69.480
flat angles C4'-P-C4' energy: -80.276
flat angles P-C4'-P energy: -47.151
tors. eta vs tors. theta energy: -88.455
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 228
Temperature: 0.950000
Total energy: -995.950809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.950809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.421916 (E_RNA)
where:
Base-Base interactions energy: -646.168
where: short stacking energy: -293.123
Base-Backbone interact. energy: -0.501
local terms energy: -349.753158
where:
bonds (distance) C4'-P energy: -64.031
bonds (distance) P-C4' energy: -70.048
flat angles C4'-P-C4' energy: -82.025
flat angles P-C4'-P energy: -48.122
tors. eta vs tors. theta energy: -85.528
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 228
Temperature: 1.000000
Total energy: -928.096118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.096118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.373614 (E_RNA)
where:
Base-Base interactions energy: -593.216
where: short stacking energy: -269.873
Base-Backbone interact. energy: -1.737
local terms energy: -333.420613
where:
bonds (distance) C4'-P energy: -62.555
bonds (distance) P-C4' energy: -62.912
flat angles C4'-P-C4' energy: -69.198
flat angles P-C4'-P energy: -50.026
tors. eta vs tors. theta energy: -88.730
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 228
Temperature: 1.050000
Total energy: -768.637208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.637208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.984336 (E_RNA)
where:
Base-Base interactions energy: -504.096
where: short stacking energy: -228.936
Base-Backbone interact. energy: 2.626
local terms energy: -267.515099
where:
bonds (distance) C4'-P energy: -60.399
bonds (distance) P-C4' energy: -67.598
flat angles C4'-P-C4' energy: -61.012
flat angles P-C4'-P energy: -32.349
tors. eta vs tors. theta energy: -46.157
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 228
Temperature: 1.100000
Total energy: -783.123900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.123900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.816431 (E_RNA)
where:
Base-Base interactions energy: -480.239
where: short stacking energy: -222.207
Base-Backbone interact. energy: -1.875
local terms energy: -301.702928
where:
bonds (distance) C4'-P energy: -53.517
bonds (distance) P-C4' energy: -66.334
flat angles C4'-P-C4' energy: -70.630
flat angles P-C4'-P energy: -44.543
tors. eta vs tors. theta energy: -66.679
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 228
Temperature: 1.150000
Total energy: -618.284454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.284454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.665267 (E_RNA)
where:
Base-Base interactions energy: -367.791
where: short stacking energy: -187.943
Base-Backbone interact. energy: -2.183
local terms energy: -248.691032
where:
bonds (distance) C4'-P energy: -49.115
bonds (distance) P-C4' energy: -64.141
flat angles C4'-P-C4' energy: -59.450
flat angles P-C4'-P energy: -37.312
tors. eta vs tors. theta energy: -38.672
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 228
Temperature: 1.200000
Total energy: -571.382201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.382201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.989166 (E_RNA)
where:
Base-Base interactions energy: -319.210
where: short stacking energy: -175.772
Base-Backbone interact. energy: 2.688
local terms energy: -255.467339
where:
bonds (distance) C4'-P energy: -58.894
bonds (distance) P-C4' energy: -62.627
flat angles C4'-P-C4' energy: -68.949
flat angles P-C4'-P energy: -28.940
tors. eta vs tors. theta energy: -36.056
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 228
Temperature: 1.250000
Total energy: -514.251361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.251361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.477841 (E_RNA)
where:
Base-Base interactions energy: -277.071
where: short stacking energy: -131.049
Base-Backbone interact. energy: -1.598
local terms energy: -235.808959
where:
bonds (distance) C4'-P energy: -58.905
bonds (distance) P-C4' energy: -58.760
flat angles C4'-P-C4' energy: -54.693
flat angles P-C4'-P energy: -41.556
tors. eta vs tors. theta energy: -21.895
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 228
Temperature: 1.300000
Total energy: -419.154147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.154147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.354061 (E_RNA)
where:
Base-Base interactions energy: -217.633
where: short stacking energy: -107.851
Base-Backbone interact. energy: -2.356
local terms energy: -199.365541
where:
bonds (distance) C4'-P energy: -49.011
bonds (distance) P-C4' energy: -66.737
flat angles C4'-P-C4' energy: -46.989
flat angles P-C4'-P energy: -34.466
tors. eta vs tors. theta energy: -2.162
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -425.918162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.918162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.169565 (E_RNA)
where:
Base-Base interactions energy: -224.917
where: short stacking energy: -121.186
Base-Backbone interact. energy: 2.301
local terms energy: -203.553675
where:
bonds (distance) C4'-P energy: -55.310
bonds (distance) P-C4' energy: -62.939
flat angles C4'-P-C4' energy: -47.028
flat angles P-C4'-P energy: -28.152
tors. eta vs tors. theta energy: -10.124
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -1087.679836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.679836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.217579 (E_RNA)
where:
Base-Base interactions energy: -725.493
where: short stacking energy: -304.927
Base-Backbone interact. energy: -2.736
local terms energy: -359.989409
where:
bonds (distance) C4'-P energy: -68.505
bonds (distance) P-C4' energy: -75.694
flat angles C4'-P-C4' energy: -72.341
flat angles P-C4'-P energy: -51.268
tors. eta vs tors. theta energy: -92.181
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 229
Temperature: 0.950000
Total energy: -979.416548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.416548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.474381 (E_RNA)
where:
Base-Base interactions energy: -635.612
where: short stacking energy: -281.201
Base-Backbone interact. energy: 1.578
local terms energy: -345.440670
where:
bonds (distance) C4'-P energy: -72.168
bonds (distance) P-C4' energy: -73.232
flat angles C4'-P-C4' energy: -68.496
flat angles P-C4'-P energy: -49.429
tors. eta vs tors. theta energy: -82.115
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 229
Temperature: 1.000000
Total energy: -942.300990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.300990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.300990 (E_RNA)
where:
Base-Base interactions energy: -611.746
where: short stacking energy: -255.059
Base-Backbone interact. energy: -2.172
local terms energy: -328.382477
where:
bonds (distance) C4'-P energy: -64.802
bonds (distance) P-C4' energy: -69.719
flat angles C4'-P-C4' energy: -67.291
flat angles P-C4'-P energy: -48.385
tors. eta vs tors. theta energy: -78.184
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 229
Temperature: 1.050000
Total energy: -822.427848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.427848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.632650 (E_RNA)
where:
Base-Base interactions energy: -508.530
where: short stacking energy: -246.698
Base-Backbone interact. energy: -0.353
local terms energy: -313.749588
where:
bonds (distance) C4'-P energy: -73.763
bonds (distance) P-C4' energy: -64.800
flat angles C4'-P-C4' energy: -58.396
flat angles P-C4'-P energy: -45.663
tors. eta vs tors. theta energy: -71.128
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 229
Temperature: 1.100000
Total energy: -761.623602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.623602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.762152 (E_RNA)
where:
Base-Base interactions energy: -474.724
where: short stacking energy: -217.955
Base-Backbone interact. energy: 4.149
local terms energy: -291.187071
where:
bonds (distance) C4'-P energy: -59.003
bonds (distance) P-C4' energy: -69.580
flat angles C4'-P-C4' energy: -59.335
flat angles P-C4'-P energy: -44.625
tors. eta vs tors. theta energy: -58.644
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 229
Temperature: 1.150000
Total energy: -669.197991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.197991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.451243 (E_RNA)
where:
Base-Base interactions energy: -391.366
where: short stacking energy: -209.727
Base-Backbone interact. energy: -2.228
local terms energy: -275.857109
where:
bonds (distance) C4'-P energy: -56.493
bonds (distance) P-C4' energy: -50.319
flat angles C4'-P-C4' energy: -75.951
flat angles P-C4'-P energy: -39.993
tors. eta vs tors. theta energy: -53.100
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 229
Temperature: 1.200000
Total energy: -550.801048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.801048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.077567 (E_RNA)
where:
Base-Base interactions energy: -299.994
where: short stacking energy: -147.322
Base-Backbone interact. energy: -2.508
local terms energy: -248.575088
where:
bonds (distance) C4'-P energy: -61.693
bonds (distance) P-C4' energy: -63.041
flat angles C4'-P-C4' energy: -59.063
flat angles P-C4'-P energy: -45.520
tors. eta vs tors. theta energy: -19.257
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 229
Temperature: 1.250000
Total energy: -527.530372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.530372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.955462 (E_RNA)
where:
Base-Base interactions energy: -281.222
where: short stacking energy: -148.307
Base-Backbone interact. energy: -0.850
local terms energy: -245.883500
where:
bonds (distance) C4'-P energy: -59.432
bonds (distance) P-C4' energy: -66.564
flat angles C4'-P-C4' energy: -58.674
flat angles P-C4'-P energy: -38.259
tors. eta vs tors. theta energy: -22.954
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 229
Temperature: 1.300000
Total energy: -473.489074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.489074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.016710 (E_RNA)
where:
Base-Base interactions energy: -248.171
where: short stacking energy: -124.099
Base-Backbone interact. energy: 0.393
local terms energy: -226.238997
where:
bonds (distance) C4'-P energy: -63.649
bonds (distance) P-C4' energy: -64.582
flat angles C4'-P-C4' energy: -54.083
flat angles P-C4'-P energy: -30.329
tors. eta vs tors. theta energy: -13.596
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -468.493439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.493439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.847079 (E_RNA)
where:
Base-Base interactions energy: -259.591
where: short stacking energy: -119.344
Base-Backbone interact. energy: -2.472
local terms energy: -206.783160
where:
bonds (distance) C4'-P energy: -58.516
bonds (distance) P-C4' energy: -65.685
flat angles C4'-P-C4' energy: -43.016
flat angles P-C4'-P energy: -38.424
tors. eta vs tors. theta energy: -1.142
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -1030.508053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.508053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.633972 (E_RNA)
where:
Base-Base interactions energy: -693.718
where: short stacking energy: -315.344
Base-Backbone interact. energy: -1.921
local terms energy: -334.994999
where:
bonds (distance) C4'-P energy: -68.312
bonds (distance) P-C4' energy: -56.944
flat angles C4'-P-C4' energy: -74.916
flat angles P-C4'-P energy: -43.806
tors. eta vs tors. theta energy: -91.017
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 230
Temperature: 0.950000
Total energy: -970.764606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.764606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.209080 (E_RNA)
where:
Base-Base interactions energy: -630.977
where: short stacking energy: -293.444
Base-Backbone interact. energy: -1.600
local terms energy: -338.631437
where:
bonds (distance) C4'-P energy: -69.697
bonds (distance) P-C4' energy: -70.129
flat angles C4'-P-C4' energy: -71.278
flat angles P-C4'-P energy: -42.262
tors. eta vs tors. theta energy: -85.265
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 230
Temperature: 1.000000
Total energy: -951.209037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.209037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.524147 (E_RNA)
where:
Base-Base interactions energy: -623.955
where: short stacking energy: -288.320
Base-Backbone interact. energy: -2.564
local terms energy: -325.005473
where:
bonds (distance) C4'-P energy: -66.679
bonds (distance) P-C4' energy: -61.319
flat angles C4'-P-C4' energy: -78.829
flat angles P-C4'-P energy: -39.827
tors. eta vs tors. theta energy: -78.352
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 230
Temperature: 1.050000
Total energy: -868.753746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.753746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.027646 (E_RNA)
where:
Base-Base interactions energy: -560.112
where: short stacking energy: -259.551
Base-Backbone interact. energy: -2.929
local terms energy: -305.986021
where:
bonds (distance) C4'-P energy: -61.101
bonds (distance) P-C4' energy: -73.363
flat angles C4'-P-C4' energy: -62.332
flat angles P-C4'-P energy: -44.052
tors. eta vs tors. theta energy: -65.138
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 230
Temperature: 1.100000
Total energy: -706.568332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.568332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.679330 (E_RNA)
where:
Base-Base interactions energy: -427.359
where: short stacking energy: -205.456
Base-Backbone interact. energy: 3.388
local terms energy: -282.708412
where:
bonds (distance) C4'-P energy: -62.632
bonds (distance) P-C4' energy: -56.854
flat angles C4'-P-C4' energy: -67.846
flat angles P-C4'-P energy: -49.189
tors. eta vs tors. theta energy: -46.187
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 230
Temperature: 1.150000
Total energy: -664.924836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.924836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.466868 (E_RNA)
where:
Base-Base interactions energy: -390.999
where: short stacking energy: -177.646
Base-Backbone interact. energy: -0.654
local terms energy: -273.813962
where:
bonds (distance) C4'-P energy: -61.257
bonds (distance) P-C4' energy: -60.964
flat angles C4'-P-C4' energy: -68.168
flat angles P-C4'-P energy: -50.042
tors. eta vs tors. theta energy: -33.383
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 230
Temperature: 1.200000
Total energy: -534.286979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.286979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.518778 (E_RNA)
where:
Base-Base interactions energy: -314.722
where: short stacking energy: -156.235
Base-Backbone interact. energy: 1.159
local terms energy: -220.955595
where:
bonds (distance) C4'-P energy: -52.211
bonds (distance) P-C4' energy: -54.267
flat angles C4'-P-C4' energy: -56.602
flat angles P-C4'-P energy: -32.808
tors. eta vs tors. theta energy: -25.068
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 230
Temperature: 1.250000
Total energy: -478.395429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.395429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.998724 (E_RNA)
where:
Base-Base interactions energy: -273.521
where: short stacking energy: -122.629
Base-Backbone interact. energy: -2.807
local terms energy: -202.670080
where:
bonds (distance) C4'-P energy: -65.226
bonds (distance) P-C4' energy: -46.664
flat angles C4'-P-C4' energy: -63.709
flat angles P-C4'-P energy: -19.945
tors. eta vs tors. theta energy: -7.127
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 230
Temperature: 1.300000
Total energy: -450.089440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.089440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.214975 (E_RNA)
where:
Base-Base interactions energy: -259.919
where: short stacking energy: -137.227
Base-Backbone interact. energy: 0.778
local terms energy: -191.073831
where:
bonds (distance) C4'-P energy: -49.925
bonds (distance) P-C4' energy: -46.126
flat angles C4'-P-C4' energy: -54.039
flat angles P-C4'-P energy: -28.131
tors. eta vs tors. theta energy: -12.853
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -466.264966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.264966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.714630 (E_RNA)
where:
Base-Base interactions energy: -259.984
where: short stacking energy: -131.141
Base-Backbone interact. energy: -0.542
local terms energy: -206.188673
where:
bonds (distance) C4'-P energy: -48.706
bonds (distance) P-C4' energy: -58.842
flat angles C4'-P-C4' energy: -58.754
flat angles P-C4'-P energy: -16.927
tors. eta vs tors. theta energy: -22.959
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -1029.058848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.058848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.504327 (E_RNA)
where:
Base-Base interactions energy: -679.670
where: short stacking energy: -284.042
Base-Backbone interact. energy: -0.695
local terms energy: -349.139365
where:
bonds (distance) C4'-P energy: -72.375
bonds (distance) P-C4' energy: -62.147
flat angles C4'-P-C4' energy: -76.589
flat angles P-C4'-P energy: -50.237
tors. eta vs tors. theta energy: -87.792
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 231
Temperature: 0.950000
Total energy: -1024.300101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.300101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.642574 (E_RNA)
where:
Base-Base interactions energy: -649.486
where: short stacking energy: -323.485
Base-Backbone interact. energy: -0.563
local terms energy: -374.593622
where:
bonds (distance) C4'-P energy: -71.182
bonds (distance) P-C4' energy: -76.824
flat angles C4'-P-C4' energy: -72.271
flat angles P-C4'-P energy: -52.729
tors. eta vs tors. theta energy: -101.587
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 231
Temperature: 1.000000
Total energy: -932.674021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.674021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.681641 (E_RNA)
where:
Base-Base interactions energy: -616.767
where: short stacking energy: -262.042
Base-Backbone interact. energy: -3.398
local terms energy: -312.517121
where:
bonds (distance) C4'-P energy: -71.543
bonds (distance) P-C4' energy: -67.305
flat angles C4'-P-C4' energy: -59.730
flat angles P-C4'-P energy: -41.619
tors. eta vs tors. theta energy: -72.320
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 231
Temperature: 1.050000
Total energy: -854.314571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.314571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.546163 (E_RNA)
where:
Base-Base interactions energy: -554.487
where: short stacking energy: -263.647
Base-Backbone interact. energy: -1.778
local terms energy: -298.281418
where:
bonds (distance) C4'-P energy: -65.504
bonds (distance) P-C4' energy: -63.497
flat angles C4'-P-C4' energy: -63.455
flat angles P-C4'-P energy: -35.264
tors. eta vs tors. theta energy: -70.561
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 231
Temperature: 1.100000
Total energy: -724.442182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.442182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.095878 (E_RNA)
where:
Base-Base interactions energy: -425.804
where: short stacking energy: -227.077
Base-Backbone interact. energy: -0.523
local terms energy: -298.769800
where:
bonds (distance) C4'-P energy: -66.734
bonds (distance) P-C4' energy: -56.975
flat angles C4'-P-C4' energy: -71.583
flat angles P-C4'-P energy: -39.851
tors. eta vs tors. theta energy: -63.626
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 231
Temperature: 1.150000
Total energy: -662.218905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.218905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.707555 (E_RNA)
where:
Base-Base interactions energy: -391.139
where: short stacking energy: -192.583
Base-Backbone interact. energy: 0.878
local terms energy: -272.446715
where:
bonds (distance) C4'-P energy: -58.234
bonds (distance) P-C4' energy: -67.289
flat angles C4'-P-C4' energy: -63.483
flat angles P-C4'-P energy: -35.028
tors. eta vs tors. theta energy: -48.413
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 231
Temperature: 1.200000
Total energy: -528.182124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.182124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.560537 (E_RNA)
where:
Base-Base interactions energy: -272.031
where: short stacking energy: -145.254
Base-Backbone interact. energy: -1.865
local terms energy: -254.664259
where:
bonds (distance) C4'-P energy: -67.306
bonds (distance) P-C4' energy: -57.120
flat angles C4'-P-C4' energy: -55.097
flat angles P-C4'-P energy: -40.739
tors. eta vs tors. theta energy: -34.401
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 231
Temperature: 1.250000
Total energy: -489.159863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.159863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.580287 (E_RNA)
where:
Base-Base interactions energy: -253.206
where: short stacking energy: -134.539
Base-Backbone interact. energy: 0.110
local terms energy: -237.484258
where:
bonds (distance) C4'-P energy: -61.826
bonds (distance) P-C4' energy: -63.966
flat angles C4'-P-C4' energy: -52.329
flat angles P-C4'-P energy: -35.309
tors. eta vs tors. theta energy: -24.055
Dist. restrs. and SS energy: 1.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 231
Temperature: 1.300000
Total energy: -428.106108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.106108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.407448 (E_RNA)
where:
Base-Base interactions energy: -222.598
where: short stacking energy: -100.955
Base-Backbone interact. energy: 0.489
local terms energy: -206.298425
where:
bonds (distance) C4'-P energy: -54.792
bonds (distance) P-C4' energy: -66.900
flat angles C4'-P-C4' energy: -55.659
flat angles P-C4'-P energy: -20.900
tors. eta vs tors. theta energy: -8.048
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -435.902571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.902571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.438850 (E_RNA)
where:
Base-Base interactions energy: -250.258
where: short stacking energy: -126.785
Base-Backbone interact. energy: -2.872
local terms energy: -183.309579
where:
bonds (distance) C4'-P energy: -42.704
bonds (distance) P-C4' energy: -49.819
flat angles C4'-P-C4' energy: -54.885
flat angles P-C4'-P energy: -25.311
tors. eta vs tors. theta energy: -10.591
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -1028.157242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.157242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.382027 (E_RNA)
where:
Base-Base interactions energy: -668.793
where: short stacking energy: -297.199
Base-Backbone interact. energy: 0.112
local terms energy: -359.701180
where:
bonds (distance) C4'-P energy: -63.061
bonds (distance) P-C4' energy: -72.906
flat angles C4'-P-C4' energy: -74.639
flat angles P-C4'-P energy: -51.488
tors. eta vs tors. theta energy: -97.608
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 232
Temperature: 0.950000
Total energy: -1010.943451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.943451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.529376 (E_RNA)
where:
Base-Base interactions energy: -649.628
where: short stacking energy: -316.730
Base-Backbone interact. energy: -1.808
local terms energy: -360.093731
where:
bonds (distance) C4'-P energy: -64.361
bonds (distance) P-C4' energy: -65.269
flat angles C4'-P-C4' energy: -70.875
flat angles P-C4'-P energy: -56.763
tors. eta vs tors. theta energy: -102.827
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 232
Temperature: 1.000000
Total energy: -906.872524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.872524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.017044 (E_RNA)
where:
Base-Base interactions energy: -580.579
where: short stacking energy: -271.164
Base-Backbone interact. energy: -3.030
local terms energy: -323.407741
where:
bonds (distance) C4'-P energy: -55.130
bonds (distance) P-C4' energy: -76.160
flat angles C4'-P-C4' energy: -72.550
flat angles P-C4'-P energy: -52.683
tors. eta vs tors. theta energy: -66.885
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 232
Temperature: 1.050000
Total energy: -824.166861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.166861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.457852 (E_RNA)
where:
Base-Base interactions energy: -534.916
where: short stacking energy: -232.432
Base-Backbone interact. energy: 0.626
local terms energy: -290.168828
where:
bonds (distance) C4'-P energy: -65.677
bonds (distance) P-C4' energy: -68.754
flat angles C4'-P-C4' energy: -62.950
flat angles P-C4'-P energy: -36.045
tors. eta vs tors. theta energy: -56.742
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 232
Temperature: 1.100000
Total energy: -714.407074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.407074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.773045 (E_RNA)
where:
Base-Base interactions energy: -444.381
where: short stacking energy: -182.817
Base-Backbone interact. energy: -0.954
local terms energy: -269.438260
where:
bonds (distance) C4'-P energy: -64.360
bonds (distance) P-C4' energy: -63.361
flat angles C4'-P-C4' energy: -64.140
flat angles P-C4'-P energy: -43.689
tors. eta vs tors. theta energy: -33.888
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 232
Temperature: 1.150000
Total energy: -626.279317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.279317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.343496 (E_RNA)
where:
Base-Base interactions energy: -388.046
where: short stacking energy: -175.828
Base-Backbone interact. energy: 4.462
local terms energy: -242.759648
where:
bonds (distance) C4'-P energy: -62.558
bonds (distance) P-C4' energy: -58.332
flat angles C4'-P-C4' energy: -59.590
flat angles P-C4'-P energy: -28.616
tors. eta vs tors. theta energy: -33.663
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 232
Temperature: 1.200000
Total energy: -509.792583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.792583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.564280 (E_RNA)
where:
Base-Base interactions energy: -267.680
where: short stacking energy: -148.576
Base-Backbone interact. energy: 0.763
local terms energy: -243.646910
where:
bonds (distance) C4'-P energy: -61.994
bonds (distance) P-C4' energy: -64.891
flat angles C4'-P-C4' energy: -55.715
flat angles P-C4'-P energy: -36.832
tors. eta vs tors. theta energy: -24.215
Dist. restrs. and SS energy: 0.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 232
Temperature: 1.250000
Total energy: -536.639841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.639841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.813219 (E_RNA)
where:
Base-Base interactions energy: -318.543
where: short stacking energy: -155.830
Base-Backbone interact. energy: -0.650
local terms energy: -217.620189
where:
bonds (distance) C4'-P energy: -46.835
bonds (distance) P-C4' energy: -62.964
flat angles C4'-P-C4' energy: -58.382
flat angles P-C4'-P energy: -30.164
tors. eta vs tors. theta energy: -19.275
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 232
Temperature: 1.300000
Total energy: -429.972119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.972119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.321821 (E_RNA)
where:
Base-Base interactions energy: -236.222
where: short stacking energy: -111.481
Base-Backbone interact. energy: -1.044
local terms energy: -193.055756
where:
bonds (distance) C4'-P energy: -58.476
bonds (distance) P-C4' energy: -53.832
flat angles C4'-P-C4' energy: -51.282
flat angles P-C4'-P energy: -24.807
tors. eta vs tors. theta energy: -4.660
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -427.807901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.807901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.072844 (E_RNA)
where:
Base-Base interactions energy: -218.564
where: short stacking energy: -112.544
Base-Backbone interact. energy: 0.364
local terms energy: -213.873359
where:
bonds (distance) C4'-P energy: -55.958
bonds (distance) P-C4' energy: -60.686
flat angles C4'-P-C4' energy: -48.475
flat angles P-C4'-P energy: -33.787
tors. eta vs tors. theta energy: -14.968
Dist. restrs. and SS energy: 4.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -1036.475437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.475437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.535135 (E_RNA)
where:
Base-Base interactions energy: -674.562
where: short stacking energy: -303.930
Base-Backbone interact. energy: 0.904
local terms energy: -362.876960
where:
bonds (distance) C4'-P energy: -64.218
bonds (distance) P-C4' energy: -77.976
flat angles C4'-P-C4' energy: -80.577
flat angles P-C4'-P energy: -44.247
tors. eta vs tors. theta energy: -95.858
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 233
Temperature: 0.950000
Total energy: -1018.307030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.307030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.867532 (E_RNA)
where:
Base-Base interactions energy: -654.803
where: short stacking energy: -303.382
Base-Backbone interact. energy: -1.989
local terms energy: -362.075566
where:
bonds (distance) C4'-P energy: -75.551
bonds (distance) P-C4' energy: -66.051
flat angles C4'-P-C4' energy: -84.010
flat angles P-C4'-P energy: -43.787
tors. eta vs tors. theta energy: -92.675
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 233
Temperature: 1.000000
Total energy: -916.839753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.839753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.978797 (E_RNA)
where:
Base-Base interactions energy: -595.656
where: short stacking energy: -261.694
Base-Backbone interact. energy: -2.026
local terms energy: -319.297028
where:
bonds (distance) C4'-P energy: -74.674
bonds (distance) P-C4' energy: -67.418
flat angles C4'-P-C4' energy: -73.285
flat angles P-C4'-P energy: -33.700
tors. eta vs tors. theta energy: -70.220
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 233
Temperature: 1.050000
Total energy: -866.315748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.315748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.619390 (E_RNA)
where:
Base-Base interactions energy: -552.584
where: short stacking energy: -243.652
Base-Backbone interact. energy: -1.058
local terms energy: -312.976576
where:
bonds (distance) C4'-P energy: -64.960
bonds (distance) P-C4' energy: -74.502
flat angles C4'-P-C4' energy: -74.716
flat angles P-C4'-P energy: -36.278
tors. eta vs tors. theta energy: -62.520
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 233
Temperature: 1.100000
Total energy: -695.505584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.505584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.598633 (E_RNA)
where:
Base-Base interactions energy: -435.129
where: short stacking energy: -203.510
Base-Backbone interact. energy: -2.110
local terms energy: -258.359321
where:
bonds (distance) C4'-P energy: -56.301
bonds (distance) P-C4' energy: -64.423
flat angles C4'-P-C4' energy: -55.802
flat angles P-C4'-P energy: -27.351
tors. eta vs tors. theta energy: -54.482
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 233
Temperature: 1.150000
Total energy: -615.644972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.644972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.832278 (E_RNA)
where:
Base-Base interactions energy: -371.188
where: short stacking energy: -176.419
Base-Backbone interact. energy: -1.370
local terms energy: -243.273696
where:
bonds (distance) C4'-P energy: -60.559
bonds (distance) P-C4' energy: -65.945
flat angles C4'-P-C4' energy: -54.458
flat angles P-C4'-P energy: -28.535
tors. eta vs tors. theta energy: -33.777
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 233
Temperature: 1.200000
Total energy: -495.382785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.382785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.561131 (E_RNA)
where:
Base-Base interactions energy: -265.202
where: short stacking energy: -134.755
Base-Backbone interact. energy: -1.086
local terms energy: -229.272861
where:
bonds (distance) C4'-P energy: -60.179
bonds (distance) P-C4' energy: -65.302
flat angles C4'-P-C4' energy: -62.969
flat angles P-C4'-P energy: -23.729
tors. eta vs tors. theta energy: -17.095
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 233
Temperature: 1.250000
Total energy: -519.353630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.353630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.513752 (E_RNA)
where:
Base-Base interactions energy: -278.382
where: short stacking energy: -142.849
Base-Backbone interact. energy: -2.378
local terms energy: -238.753565
where:
bonds (distance) C4'-P energy: -66.636
bonds (distance) P-C4' energy: -60.634
flat angles C4'-P-C4' energy: -63.752
flat angles P-C4'-P energy: -29.283
tors. eta vs tors. theta energy: -18.449
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 233
Temperature: 1.300000
Total energy: -445.168203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.168203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.207947 (E_RNA)
where:
Base-Base interactions energy: -219.857
where: short stacking energy: -102.121
Base-Backbone interact. energy: 0.581
local terms energy: -226.932125
where:
bonds (distance) C4'-P energy: -60.933
bonds (distance) P-C4' energy: -64.277
flat angles C4'-P-C4' energy: -55.201
flat angles P-C4'-P energy: -41.003
tors. eta vs tors. theta energy: -5.518
Dist. restrs. and SS energy: 1.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -423.677179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.677179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.882290 (E_RNA)
where:
Base-Base interactions energy: -239.472
where: short stacking energy: -126.096
Base-Backbone interact. energy: 0.062
local terms energy: -184.472362
where:
bonds (distance) C4'-P energy: -39.877
bonds (distance) P-C4' energy: -59.907
flat angles C4'-P-C4' energy: -40.773
flat angles P-C4'-P energy: -40.748
tors. eta vs tors. theta energy: -3.167
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -1042.090152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.090152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.202291 (E_RNA)
where:
Base-Base interactions energy: -684.045
where: short stacking energy: -292.177
Base-Backbone interact. energy: -0.906
local terms energy: -357.251873
where:
bonds (distance) C4'-P energy: -64.761
bonds (distance) P-C4' energy: -74.786
flat angles C4'-P-C4' energy: -68.459
flat angles P-C4'-P energy: -52.211
tors. eta vs tors. theta energy: -97.035
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 234
Temperature: 0.950000
Total energy: -1010.305142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.305142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.394223 (E_RNA)
where:
Base-Base interactions energy: -658.099
where: short stacking energy: -279.847
Base-Backbone interact. energy: -1.755
local terms energy: -350.540292
where:
bonds (distance) C4'-P energy: -74.776
bonds (distance) P-C4' energy: -58.825
flat angles C4'-P-C4' energy: -81.997
flat angles P-C4'-P energy: -43.905
tors. eta vs tors. theta energy: -91.037
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 234
Temperature: 1.000000
Total energy: -948.189188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.189188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.326287 (E_RNA)
where:
Base-Base interactions energy: -624.361
where: short stacking energy: -267.602
Base-Backbone interact. energy: -1.076
local terms energy: -322.889633
where:
bonds (distance) C4'-P energy: -51.159
bonds (distance) P-C4' energy: -64.650
flat angles C4'-P-C4' energy: -83.192
flat angles P-C4'-P energy: -42.597
tors. eta vs tors. theta energy: -81.292
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 234
Temperature: 1.050000
Total energy: -844.372834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.372834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.846557 (E_RNA)
where:
Base-Base interactions energy: -532.459
where: short stacking energy: -253.155
Base-Backbone interact. energy: -2.199
local terms energy: -310.188986
where:
bonds (distance) C4'-P energy: -53.988
bonds (distance) P-C4' energy: -70.076
flat angles C4'-P-C4' energy: -60.787
flat angles P-C4'-P energy: -50.177
tors. eta vs tors. theta energy: -75.160
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 234
Temperature: 1.100000
Total energy: -668.121332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.121332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.373702 (E_RNA)
where:
Base-Base interactions energy: -389.131
where: short stacking energy: -169.123
Base-Backbone interact. energy: 1.693
local terms energy: -280.934982
where:
bonds (distance) C4'-P energy: -62.553
bonds (distance) P-C4' energy: -66.117
flat angles C4'-P-C4' energy: -74.207
flat angles P-C4'-P energy: -45.203
tors. eta vs tors. theta energy: -32.856
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 234
Temperature: 1.150000
Total energy: -630.678560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.678560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.914040 (E_RNA)
where:
Base-Base interactions energy: -362.333
where: short stacking energy: -174.111
Base-Backbone interact. energy: -2.185
local terms energy: -266.396086
where:
bonds (distance) C4'-P energy: -62.310
bonds (distance) P-C4' energy: -65.502
flat angles C4'-P-C4' energy: -71.160
flat angles P-C4'-P energy: -38.751
tors. eta vs tors. theta energy: -28.672
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 234
Temperature: 1.200000
Total energy: -510.892472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.892472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.040703 (E_RNA)
where:
Base-Base interactions energy: -277.548
where: short stacking energy: -140.928
Base-Backbone interact. energy: 1.456
local terms energy: -235.948292
where:
bonds (distance) C4'-P energy: -62.264
bonds (distance) P-C4' energy: -53.668
flat angles C4'-P-C4' energy: -72.508
flat angles P-C4'-P energy: -25.694
tors. eta vs tors. theta energy: -21.815
Dist. restrs. and SS energy: 1.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 234
Temperature: 1.250000
Total energy: -475.964398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.964398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.182395 (E_RNA)
where:
Base-Base interactions energy: -238.739
where: short stacking energy: -125.619
Base-Backbone interact. energy: 0.181
local terms energy: -237.624429
where:
bonds (distance) C4'-P energy: -49.558
bonds (distance) P-C4' energy: -74.905
flat angles C4'-P-C4' energy: -58.755
flat angles P-C4'-P energy: -35.983
tors. eta vs tors. theta energy: -18.422
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 234
Temperature: 1.300000
Total energy: -457.970030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.970030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.293504 (E_RNA)
where:
Base-Base interactions energy: -228.876
where: short stacking energy: -105.777
Base-Backbone interact. energy: -0.935
local terms energy: -228.482701
where:
bonds (distance) C4'-P energy: -65.142
bonds (distance) P-C4' energy: -61.015
flat angles C4'-P-C4' energy: -57.824
flat angles P-C4'-P energy: -45.881
tors. eta vs tors. theta energy: 1.379
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -405.581749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.581749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.308351 (E_RNA)
where:
Base-Base interactions energy: -216.011
where: short stacking energy: -96.498
Base-Backbone interact. energy: -1.460
local terms energy: -190.836887
where:
bonds (distance) C4'-P energy: -47.854
bonds (distance) P-C4' energy: -49.602
flat angles C4'-P-C4' energy: -58.232
flat angles P-C4'-P energy: -30.834
tors. eta vs tors. theta energy: -4.314
Dist. restrs. and SS energy: 2.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -1038.989597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.989597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.228801 (E_RNA)
where:
Base-Base interactions energy: -703.860
where: short stacking energy: -295.086
Base-Backbone interact. energy: 0.242
local terms energy: -335.610275
where:
bonds (distance) C4'-P energy: -59.718
bonds (distance) P-C4' energy: -70.809
flat angles C4'-P-C4' energy: -67.248
flat angles P-C4'-P energy: -49.562
tors. eta vs tors. theta energy: -88.273
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 235
Temperature: 0.950000
Total energy: -977.807259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.807259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.038108 (E_RNA)
where:
Base-Base interactions energy: -625.709
where: short stacking energy: -267.262
Base-Backbone interact. energy: -1.616
local terms energy: -350.712909
where:
bonds (distance) C4'-P energy: -68.689
bonds (distance) P-C4' energy: -70.463
flat angles C4'-P-C4' energy: -75.871
flat angles P-C4'-P energy: -45.120
tors. eta vs tors. theta energy: -90.569
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 235
Temperature: 1.000000
Total energy: -935.501605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.501605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.868787 (E_RNA)
where:
Base-Base interactions energy: -610.120
where: short stacking energy: -252.841
Base-Backbone interact. energy: -2.851
local terms energy: -322.897685
where:
bonds (distance) C4'-P energy: -54.649
bonds (distance) P-C4' energy: -63.455
flat angles C4'-P-C4' energy: -76.138
flat angles P-C4'-P energy: -55.002
tors. eta vs tors. theta energy: -73.654
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 235
Temperature: 1.050000
Total energy: -808.869641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.869641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.131375 (E_RNA)
where:
Base-Base interactions energy: -532.656
where: short stacking energy: -221.566
Base-Backbone interact. energy: -1.505
local terms energy: -274.971138
where:
bonds (distance) C4'-P energy: -64.392
bonds (distance) P-C4' energy: -55.970
flat angles C4'-P-C4' energy: -67.422
flat angles P-C4'-P energy: -37.583
tors. eta vs tors. theta energy: -49.604
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 235
Temperature: 1.100000
Total energy: -670.048031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.048031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.816396 (E_RNA)
where:
Base-Base interactions energy: -399.511
where: short stacking energy: -196.474
Base-Backbone interact. energy: -1.831
local terms energy: -269.473837
where:
bonds (distance) C4'-P energy: -53.062
bonds (distance) P-C4' energy: -69.388
flat angles C4'-P-C4' energy: -67.663
flat angles P-C4'-P energy: -26.624
tors. eta vs tors. theta energy: -52.736
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 235
Temperature: 1.150000
Total energy: -581.560261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.560261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.892078 (E_RNA)
where:
Base-Base interactions energy: -324.179
where: short stacking energy: -151.496
Base-Backbone interact. energy: -0.741
local terms energy: -256.972407
where:
bonds (distance) C4'-P energy: -73.999
bonds (distance) P-C4' energy: -58.402
flat angles C4'-P-C4' energy: -57.914
flat angles P-C4'-P energy: -44.182
tors. eta vs tors. theta energy: -22.476
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 235
Temperature: 1.200000
Total energy: -533.156510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.156510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.562929 (E_RNA)
where:
Base-Base interactions energy: -317.506
where: short stacking energy: -145.644
Base-Backbone interact. energy: 4.892
local terms energy: -220.947969
where:
bonds (distance) C4'-P energy: -57.264
bonds (distance) P-C4' energy: -60.469
flat angles C4'-P-C4' energy: -57.872
flat angles P-C4'-P energy: -29.057
tors. eta vs tors. theta energy: -16.286
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 235
Temperature: 1.250000
Total energy: -485.988750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.988750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.726915 (E_RNA)
where:
Base-Base interactions energy: -236.292
where: short stacking energy: -139.789
Base-Backbone interact. energy: 0.269
local terms energy: -250.704738
where:
bonds (distance) C4'-P energy: -63.704
bonds (distance) P-C4' energy: -64.228
flat angles C4'-P-C4' energy: -66.403
flat angles P-C4'-P energy: -32.435
tors. eta vs tors. theta energy: -23.935
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 235
Temperature: 1.300000
Total energy: -473.946371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.946371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.257904 (E_RNA)
where:
Base-Base interactions energy: -255.610
where: short stacking energy: -134.412
Base-Backbone interact. energy: 1.119
local terms energy: -219.766847
where:
bonds (distance) C4'-P energy: -48.305
bonds (distance) P-C4' energy: -56.013
flat angles C4'-P-C4' energy: -59.799
flat angles P-C4'-P energy: -35.260
tors. eta vs tors. theta energy: -20.390
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -417.195299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.195299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.466822 (E_RNA)
where:
Base-Base interactions energy: -218.470
where: short stacking energy: -104.811
Base-Backbone interact. energy: 1.480
local terms energy: -200.477403
where:
bonds (distance) C4'-P energy: -58.463
bonds (distance) P-C4' energy: -43.739
flat angles C4'-P-C4' energy: -51.158
flat angles P-C4'-P energy: -37.090
tors. eta vs tors. theta energy: -10.029
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -1036.623806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.623806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.814438 (E_RNA)
where:
Base-Base interactions energy: -685.867
where: short stacking energy: -284.314
Base-Backbone interact. energy: 2.629
local terms energy: -353.576865
where:
bonds (distance) C4'-P energy: -72.208
bonds (distance) P-C4' energy: -66.306
flat angles C4'-P-C4' energy: -80.259
flat angles P-C4'-P energy: -42.500
tors. eta vs tors. theta energy: -92.304
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 236
Temperature: 0.950000
Total energy: -984.607479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.607479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.921158 (E_RNA)
where:
Base-Base interactions energy: -647.628
where: short stacking energy: -292.167
Base-Backbone interact. energy: -1.120
local terms energy: -336.172179
where:
bonds (distance) C4'-P energy: -59.270
bonds (distance) P-C4' energy: -60.688
flat angles C4'-P-C4' energy: -69.458
flat angles P-C4'-P energy: -56.225
tors. eta vs tors. theta energy: -90.532
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 236
Temperature: 1.000000
Total energy: -920.340639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.340639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.728600 (E_RNA)
where:
Base-Base interactions energy: -589.779
where: short stacking energy: -249.406
Base-Backbone interact. energy: 2.413
local terms energy: -333.362768
where:
bonds (distance) C4'-P energy: -68.697
bonds (distance) P-C4' energy: -71.932
flat angles C4'-P-C4' energy: -71.323
flat angles P-C4'-P energy: -54.299
tors. eta vs tors. theta energy: -67.112
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 236
Temperature: 1.050000
Total energy: -805.989753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.989753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.264407 (E_RNA)
where:
Base-Base interactions energy: -499.616
where: short stacking energy: -215.095
Base-Backbone interact. energy: -0.178
local terms energy: -306.470921
where:
bonds (distance) C4'-P energy: -68.021
bonds (distance) P-C4' energy: -65.692
flat angles C4'-P-C4' energy: -72.088
flat angles P-C4'-P energy: -50.304
tors. eta vs tors. theta energy: -50.366
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 236
Temperature: 1.100000
Total energy: -653.667342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.667342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.982482 (E_RNA)
where:
Base-Base interactions energy: -374.527
where: short stacking energy: -204.331
Base-Backbone interact. energy: -1.437
local terms energy: -278.018480
where:
bonds (distance) C4'-P energy: -52.203
bonds (distance) P-C4' energy: -72.509
flat angles C4'-P-C4' energy: -63.395
flat angles P-C4'-P energy: -37.523
tors. eta vs tors. theta energy: -52.388
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 236
Temperature: 1.150000
Total energy: -569.699530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.699530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.892311 (E_RNA)
where:
Base-Base interactions energy: -317.015
where: short stacking energy: -165.961
Base-Backbone interact. energy: 1.057
local terms energy: -253.934586
where:
bonds (distance) C4'-P energy: -60.360
bonds (distance) P-C4' energy: -56.568
flat angles C4'-P-C4' energy: -65.753
flat angles P-C4'-P energy: -31.932
tors. eta vs tors. theta energy: -39.322
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 236
Temperature: 1.200000
Total energy: -570.265873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.265873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.393330 (E_RNA)
where:
Base-Base interactions energy: -316.513
where: short stacking energy: -155.891
Base-Backbone interact. energy: -2.199
local terms energy: -251.681596
where:
bonds (distance) C4'-P energy: -57.765
bonds (distance) P-C4' energy: -62.293
flat angles C4'-P-C4' energy: -56.467
flat angles P-C4'-P energy: -44.101
tors. eta vs tors. theta energy: -31.055
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 236
Temperature: 1.250000
Total energy: -468.044355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.044355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.320265 (E_RNA)
where:
Base-Base interactions energy: -228.962
where: short stacking energy: -112.035
Base-Backbone interact. energy: -1.113
local terms energy: -238.244744
where:
bonds (distance) C4'-P energy: -59.384
bonds (distance) P-C4' energy: -49.371
flat angles C4'-P-C4' energy: -61.533
flat angles P-C4'-P energy: -50.128
tors. eta vs tors. theta energy: -17.829
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 236
Temperature: 1.300000
Total energy: -459.439611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.439611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.167535 (E_RNA)
where:
Base-Base interactions energy: -284.454
where: short stacking energy: -136.273
Base-Backbone interact. energy: -1.416
local terms energy: -174.297438
where:
bonds (distance) C4'-P energy: -47.949
bonds (distance) P-C4' energy: -49.556
flat angles C4'-P-C4' energy: -53.650
flat angles P-C4'-P energy: -10.999
tors. eta vs tors. theta energy: -12.144
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -422.353199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.353199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.297239 (E_RNA)
where:
Base-Base interactions energy: -230.960
where: short stacking energy: -125.826
Base-Backbone interact. energy: 1.785
local terms energy: -194.122602
where:
bonds (distance) C4'-P energy: -44.059
bonds (distance) P-C4' energy: -46.694
flat angles C4'-P-C4' energy: -53.873
flat angles P-C4'-P energy: -26.943
tors. eta vs tors. theta energy: -22.554
Dist. restrs. and SS energy: 0.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -1052.719163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.719163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.919910 (E_RNA)
where:
Base-Base interactions energy: -709.727
where: short stacking energy: -310.528
Base-Backbone interact. energy: -2.905
local terms energy: -340.288679
where:
bonds (distance) C4'-P energy: -65.277
bonds (distance) P-C4' energy: -71.295
flat angles C4'-P-C4' energy: -73.484
flat angles P-C4'-P energy: -42.366
tors. eta vs tors. theta energy: -87.867
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 237
Temperature: 0.950000
Total energy: -1024.582622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.582622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.275877 (E_RNA)
where:
Base-Base interactions energy: -653.165
where: short stacking energy: -315.228
Base-Backbone interact. energy: -0.322
local terms energy: -371.788600
where:
bonds (distance) C4'-P energy: -75.179
bonds (distance) P-C4' energy: -70.963
flat angles C4'-P-C4' energy: -79.679
flat angles P-C4'-P energy: -48.111
tors. eta vs tors. theta energy: -97.857
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 237
Temperature: 1.000000
Total energy: -860.325220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.325220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.933073 (E_RNA)
where:
Base-Base interactions energy: -555.426
where: short stacking energy: -241.477
Base-Backbone interact. energy: -0.503
local terms energy: -305.003920
where:
bonds (distance) C4'-P energy: -65.228
bonds (distance) P-C4' energy: -61.882
flat angles C4'-P-C4' energy: -76.388
flat angles P-C4'-P energy: -39.905
tors. eta vs tors. theta energy: -61.600
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 237
Temperature: 1.050000
Total energy: -795.831601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.831601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.938604 (E_RNA)
where:
Base-Base interactions energy: -479.506
where: short stacking energy: -228.456
Base-Backbone interact. energy: -0.940
local terms energy: -315.492667
where:
bonds (distance) C4'-P energy: -63.378
bonds (distance) P-C4' energy: -66.038
flat angles C4'-P-C4' energy: -72.048
flat angles P-C4'-P energy: -52.802
tors. eta vs tors. theta energy: -61.226
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 237
Temperature: 1.100000
Total energy: -686.658779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.658779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.337649 (E_RNA)
where:
Base-Base interactions energy: -407.282
where: short stacking energy: -201.892
Base-Backbone interact. energy: -2.091
local terms energy: -277.964863
where:
bonds (distance) C4'-P energy: -58.607
bonds (distance) P-C4' energy: -61.489
flat angles C4'-P-C4' energy: -62.065
flat angles P-C4'-P energy: -47.259
tors. eta vs tors. theta energy: -48.546
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 237
Temperature: 1.150000
Total energy: -613.028845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.028845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.268578 (E_RNA)
where:
Base-Base interactions energy: -364.160
where: short stacking energy: -189.345
Base-Backbone interact. energy: 1.278
local terms energy: -250.386868
where:
bonds (distance) C4'-P energy: -50.058
bonds (distance) P-C4' energy: -63.640
flat angles C4'-P-C4' energy: -61.052
flat angles P-C4'-P energy: -40.552
tors. eta vs tors. theta energy: -35.085
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 237
Temperature: 1.200000
Total energy: -574.686566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.686566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.007592 (E_RNA)
where:
Base-Base interactions energy: -330.661
where: short stacking energy: -185.009
Base-Backbone interact. energy: 0.966
local terms energy: -245.311823
where:
bonds (distance) C4'-P energy: -48.865
bonds (distance) P-C4' energy: -60.146
flat angles C4'-P-C4' energy: -57.313
flat angles P-C4'-P energy: -30.494
tors. eta vs tors. theta energy: -48.494
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 237
Temperature: 1.250000
Total energy: -474.502961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.502961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.097801 (E_RNA)
where:
Base-Base interactions energy: -264.552
where: short stacking energy: -121.119
Base-Backbone interact. energy: 3.794
local terms energy: -214.339832
where:
bonds (distance) C4'-P energy: -64.485
bonds (distance) P-C4' energy: -53.663
flat angles C4'-P-C4' energy: -50.199
flat angles P-C4'-P energy: -40.996
tors. eta vs tors. theta energy: -4.996
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 237
Temperature: 1.300000
Total energy: -467.174464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.174464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.659546 (E_RNA)
where:
Base-Base interactions energy: -253.563
where: short stacking energy: -127.819
Base-Backbone interact. energy: -0.608
local terms energy: -213.489034
where:
bonds (distance) C4'-P energy: -61.440
bonds (distance) P-C4' energy: -63.092
flat angles C4'-P-C4' energy: -43.665
flat angles P-C4'-P energy: -26.547
tors. eta vs tors. theta energy: -18.744
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -425.428342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.428342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.937534 (E_RNA)
where:
Base-Base interactions energy: -226.627
where: short stacking energy: -103.688
Base-Backbone interact. energy: 2.770
local terms energy: -202.080925
where:
bonds (distance) C4'-P energy: -56.534
bonds (distance) P-C4' energy: -68.859
flat angles C4'-P-C4' energy: -40.819
flat angles P-C4'-P energy: -26.567
tors. eta vs tors. theta energy: -9.302
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -1036.074085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.074085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.338170 (E_RNA)
where:
Base-Base interactions energy: -687.916
where: short stacking energy: -316.619
Base-Backbone interact. energy: -1.031
local terms energy: -347.390651
where:
bonds (distance) C4'-P energy: -65.458
bonds (distance) P-C4' energy: -71.530
flat angles C4'-P-C4' energy: -73.844
flat angles P-C4'-P energy: -46.335
tors. eta vs tors. theta energy: -90.223
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 238
Temperature: 0.950000
Total energy: -1012.762903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.762903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.169993 (E_RNA)
where:
Base-Base interactions energy: -650.610
where: short stacking energy: -295.430
Base-Backbone interact. energy: -0.982
local terms energy: -361.578083
where:
bonds (distance) C4'-P energy: -73.040
bonds (distance) P-C4' energy: -68.342
flat angles C4'-P-C4' energy: -69.631
flat angles P-C4'-P energy: -52.608
tors. eta vs tors. theta energy: -97.957
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 238
Temperature: 1.000000
Total energy: -866.045773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.045773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.396457 (E_RNA)
where:
Base-Base interactions energy: -557.095
where: short stacking energy: -242.426
Base-Backbone interact. energy: 1.713
local terms energy: -311.014085
where:
bonds (distance) C4'-P energy: -70.533
bonds (distance) P-C4' energy: -64.827
flat angles C4'-P-C4' energy: -66.367
flat angles P-C4'-P energy: -42.592
tors. eta vs tors. theta energy: -66.695
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 238
Temperature: 1.050000
Total energy: -799.351100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.351100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.484720 (E_RNA)
where:
Base-Base interactions energy: -501.909
where: short stacking energy: -210.784
Base-Backbone interact. energy: -0.586
local terms energy: -296.989729
where:
bonds (distance) C4'-P energy: -60.940
bonds (distance) P-C4' energy: -69.625
flat angles C4'-P-C4' energy: -69.948
flat angles P-C4'-P energy: -42.258
tors. eta vs tors. theta energy: -54.218
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 238
Temperature: 1.100000
Total energy: -629.066001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.066001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.096398 (E_RNA)
where:
Base-Base interactions energy: -366.852
where: short stacking energy: -199.905
Base-Backbone interact. energy: -1.279
local terms energy: -260.965238
where:
bonds (distance) C4'-P energy: -55.125
bonds (distance) P-C4' energy: -63.436
flat angles C4'-P-C4' energy: -73.528
flat angles P-C4'-P energy: -23.968
tors. eta vs tors. theta energy: -44.909
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 238
Temperature: 1.150000
Total energy: -620.092730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.092730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.738504 (E_RNA)
where:
Base-Base interactions energy: -363.315
where: short stacking energy: -177.159
Base-Backbone interact. energy: -0.556
local terms energy: -256.867353
where:
bonds (distance) C4'-P energy: -73.623
bonds (distance) P-C4' energy: -62.479
flat angles C4'-P-C4' energy: -54.985
flat angles P-C4'-P energy: -25.580
tors. eta vs tors. theta energy: -40.201
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 238
Temperature: 1.200000
Total energy: -550.862203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.862203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.588684 (E_RNA)
where:
Base-Base interactions energy: -333.890
where: short stacking energy: -171.021
Base-Backbone interact. energy: 1.023
local terms energy: -218.721626
where:
bonds (distance) C4'-P energy: -48.383
bonds (distance) P-C4' energy: -60.324
flat angles C4'-P-C4' energy: -58.051
flat angles P-C4'-P energy: -28.502
tors. eta vs tors. theta energy: -23.462
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 238
Temperature: 1.250000
Total energy: -512.644297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.644297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.936007 (E_RNA)
where:
Base-Base interactions energy: -280.074
where: short stacking energy: -121.046
Base-Backbone interact. energy: -1.460
local terms energy: -231.402039
where:
bonds (distance) C4'-P energy: -68.396
bonds (distance) P-C4' energy: -66.129
flat angles C4'-P-C4' energy: -44.555
flat angles P-C4'-P energy: -33.538
tors. eta vs tors. theta energy: -18.785
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 238
Temperature: 1.300000
Total energy: -435.898548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.898548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.281727 (E_RNA)
where:
Base-Base interactions energy: -237.355
where: short stacking energy: -111.960
Base-Backbone interact. energy: 0.043
local terms energy: -198.969338
where:
bonds (distance) C4'-P energy: -67.061
bonds (distance) P-C4' energy: -59.344
flat angles C4'-P-C4' energy: -43.239
flat angles P-C4'-P energy: -23.555
tors. eta vs tors. theta energy: -5.771
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -448.005353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.005353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.438555 (E_RNA)
where:
Base-Base interactions energy: -250.349
where: short stacking energy: -121.769
Base-Backbone interact. energy: -0.119
local terms energy: -197.970532
where:
bonds (distance) C4'-P energy: -66.128
bonds (distance) P-C4' energy: -58.913
flat angles C4'-P-C4' energy: -47.833
flat angles P-C4'-P energy: -12.933
tors. eta vs tors. theta energy: -12.164
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -1043.579752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.579752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.111004 (E_RNA)
where:
Base-Base interactions energy: -677.949
where: short stacking energy: -285.498
Base-Backbone interact. energy: 2.149
local terms energy: -368.310865
where:
bonds (distance) C4'-P energy: -72.284
bonds (distance) P-C4' energy: -73.219
flat angles C4'-P-C4' energy: -75.209
flat angles P-C4'-P energy: -54.189
tors. eta vs tors. theta energy: -93.410
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 239
Temperature: 0.950000
Total energy: -1025.657302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.657302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.116312 (E_RNA)
where:
Base-Base interactions energy: -662.942
where: short stacking energy: -296.210
Base-Backbone interact. energy: -1.237
local terms energy: -361.938051
where:
bonds (distance) C4'-P energy: -68.548
bonds (distance) P-C4' energy: -69.274
flat angles C4'-P-C4' energy: -76.693
flat angles P-C4'-P energy: -44.431
tors. eta vs tors. theta energy: -102.992
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 239
Temperature: 1.000000
Total energy: -868.329476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.329476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.515062 (E_RNA)
where:
Base-Base interactions energy: -563.126
where: short stacking energy: -247.757
Base-Backbone interact. energy: -1.560
local terms energy: -303.828770
where:
bonds (distance) C4'-P energy: -62.195
bonds (distance) P-C4' energy: -62.983
flat angles C4'-P-C4' energy: -65.837
flat angles P-C4'-P energy: -42.060
tors. eta vs tors. theta energy: -70.754
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 239
Temperature: 1.050000
Total energy: -823.195995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.195995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.584961 (E_RNA)
where:
Base-Base interactions energy: -534.715
where: short stacking energy: -232.116
Base-Backbone interact. energy: -0.795
local terms energy: -288.074867
where:
bonds (distance) C4'-P energy: -71.733
bonds (distance) P-C4' energy: -58.925
flat angles C4'-P-C4' energy: -59.468
flat angles P-C4'-P energy: -45.402
tors. eta vs tors. theta energy: -52.547
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 239
Temperature: 1.100000
Total energy: -625.825255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.825255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.204522 (E_RNA)
where:
Base-Base interactions energy: -327.628
where: short stacking energy: -168.628
Base-Backbone interact. energy: 0.823
local terms energy: -299.399589
where:
bonds (distance) C4'-P energy: -78.366
bonds (distance) P-C4' energy: -76.812
flat angles C4'-P-C4' energy: -57.628
flat angles P-C4'-P energy: -50.229
tors. eta vs tors. theta energy: -36.365
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 239
Temperature: 1.150000
Total energy: -615.398563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.398563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.437502 (E_RNA)
where:
Base-Base interactions energy: -346.339
where: short stacking energy: -175.837
Base-Backbone interact. energy: -0.685
local terms energy: -268.413390
where:
bonds (distance) C4'-P energy: -67.398
bonds (distance) P-C4' energy: -68.208
flat angles C4'-P-C4' energy: -54.894
flat angles P-C4'-P energy: -37.581
tors. eta vs tors. theta energy: -40.332
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 239
Temperature: 1.200000
Total energy: -530.712265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.712265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.869675 (E_RNA)
where:
Base-Base interactions energy: -303.134
where: short stacking energy: -146.793
Base-Backbone interact. energy: 10.506
local terms energy: -238.241740
where:
bonds (distance) C4'-P energy: -56.371
bonds (distance) P-C4' energy: -57.572
flat angles C4'-P-C4' energy: -58.287
flat angles P-C4'-P energy: -40.401
tors. eta vs tors. theta energy: -25.611
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 239
Temperature: 1.250000
Total energy: -524.676482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.676482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.899279 (E_RNA)
where:
Base-Base interactions energy: -293.449
where: short stacking energy: -145.541
Base-Backbone interact. energy: -2.225
local terms energy: -229.225193
where:
bonds (distance) C4'-P energy: -50.334
bonds (distance) P-C4' energy: -60.855
flat angles C4'-P-C4' energy: -55.770
flat angles P-C4'-P energy: -30.415
tors. eta vs tors. theta energy: -31.851
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 239
Temperature: 1.300000
Total energy: -491.364365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.364365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.733023 (E_RNA)
where:
Base-Base interactions energy: -275.326
where: short stacking energy: -126.840
Base-Backbone interact. energy: -0.018
local terms energy: -216.389232
where:
bonds (distance) C4'-P energy: -65.113
bonds (distance) P-C4' energy: -63.884
flat angles C4'-P-C4' energy: -48.645
flat angles P-C4'-P energy: -36.274
tors. eta vs tors. theta energy: -2.473
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -420.091270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.091270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.476384 (E_RNA)
where:
Base-Base interactions energy: -225.119
where: short stacking energy: -113.770
Base-Backbone interact. energy: -2.358
local terms energy: -192.999014
where:
bonds (distance) C4'-P energy: -59.295
bonds (distance) P-C4' energy: -59.127
flat angles C4'-P-C4' energy: -48.593
flat angles P-C4'-P energy: -27.810
tors. eta vs tors. theta energy: 1.827
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -1047.938053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.938053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.151297 (E_RNA)
where:
Base-Base interactions energy: -683.294
where: short stacking energy: -318.207
Base-Backbone interact. energy: -3.126
local terms energy: -361.731218
where:
bonds (distance) C4'-P energy: -75.393
bonds (distance) P-C4' energy: -69.917
flat angles C4'-P-C4' energy: -69.043
flat angles P-C4'-P energy: -50.112
tors. eta vs tors. theta energy: -97.265
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 240
Temperature: 0.950000
Total energy: -1015.730419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.730419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.869210 (E_RNA)
where:
Base-Base interactions energy: -685.575
where: short stacking energy: -311.981
Base-Backbone interact. energy: 3.326
local terms energy: -333.620450
where:
bonds (distance) C4'-P energy: -57.804
bonds (distance) P-C4' energy: -66.814
flat angles C4'-P-C4' energy: -74.053
flat angles P-C4'-P energy: -42.913
tors. eta vs tors. theta energy: -92.037
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 240
Temperature: 1.000000
Total energy: -851.165934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.165934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.288435 (E_RNA)
where:
Base-Base interactions energy: -548.776
where: short stacking energy: -249.829
Base-Backbone interact. energy: -0.707
local terms energy: -301.805502
where:
bonds (distance) C4'-P energy: -59.628
bonds (distance) P-C4' energy: -73.450
flat angles C4'-P-C4' energy: -68.639
flat angles P-C4'-P energy: -33.964
tors. eta vs tors. theta energy: -66.123
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 240
Temperature: 1.050000
Total energy: -790.944005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.944005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.162124 (E_RNA)
where:
Base-Base interactions energy: -489.996
where: short stacking energy: -239.114
Base-Backbone interact. energy: -1.231
local terms energy: -299.934953
where:
bonds (distance) C4'-P energy: -64.428
bonds (distance) P-C4' energy: -67.384
flat angles C4'-P-C4' energy: -69.604
flat angles P-C4'-P energy: -37.469
tors. eta vs tors. theta energy: -61.050
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 240
Temperature: 1.100000
Total energy: -675.558615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.558615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.252128 (E_RNA)
where:
Base-Base interactions energy: -400.565
where: short stacking energy: -194.676
Base-Backbone interact. energy: -1.132
local terms energy: -274.554945
where:
bonds (distance) C4'-P energy: -58.597
bonds (distance) P-C4' energy: -60.312
flat angles C4'-P-C4' energy: -61.285
flat angles P-C4'-P energy: -47.058
tors. eta vs tors. theta energy: -47.303
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 240
Temperature: 1.150000
Total energy: -602.017804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.017804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.225690 (E_RNA)
where:
Base-Base interactions energy: -342.738
where: short stacking energy: -174.323
Base-Backbone interact. energy: -1.397
local terms energy: -258.091103
where:
bonds (distance) C4'-P energy: -56.205
bonds (distance) P-C4' energy: -61.367
flat angles C4'-P-C4' energy: -64.371
flat angles P-C4'-P energy: -39.522
tors. eta vs tors. theta energy: -36.627
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 240
Temperature: 1.200000
Total energy: -537.757661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.757661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.208830 (E_RNA)
where:
Base-Base interactions energy: -302.270
where: short stacking energy: -147.017
Base-Backbone interact. energy: -0.718
local terms energy: -235.220665
where:
bonds (distance) C4'-P energy: -65.477
bonds (distance) P-C4' energy: -62.094
flat angles C4'-P-C4' energy: -45.960
flat angles P-C4'-P energy: -37.988
tors. eta vs tors. theta energy: -23.704
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 240
Temperature: 1.250000
Total energy: -474.252788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.252788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.708609 (E_RNA)
where:
Base-Base interactions energy: -244.468
where: short stacking energy: -120.437
Base-Backbone interact. energy: 2.200
local terms energy: -232.440478
where:
bonds (distance) C4'-P energy: -53.545
bonds (distance) P-C4' energy: -62.587
flat angles C4'-P-C4' energy: -58.901
flat angles P-C4'-P energy: -38.055
tors. eta vs tors. theta energy: -19.352
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 240
Temperature: 1.300000
Total energy: -453.161909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.161909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.850708 (E_RNA)
where:
Base-Base interactions energy: -241.753
where: short stacking energy: -114.077
Base-Backbone interact. energy: -0.081
local terms energy: -212.017498
where:
bonds (distance) C4'-P energy: -49.374
bonds (distance) P-C4' energy: -57.226
flat angles C4'-P-C4' energy: -46.050
flat angles P-C4'-P energy: -44.036
tors. eta vs tors. theta energy: -15.332
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -432.282948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.282948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.085415 (E_RNA)
where:
Base-Base interactions energy: -232.887
where: short stacking energy: -90.376
Base-Backbone interact. energy: -1.913
local terms energy: -198.284991
where:
bonds (distance) C4'-P energy: -56.584
bonds (distance) P-C4' energy: -62.482
flat angles C4'-P-C4' energy: -44.332
flat angles P-C4'-P energy: -25.873
tors. eta vs tors. theta energy: -9.015
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -1052.205234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.205234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.371204 (E_RNA)
where:
Base-Base interactions energy: -679.699
where: short stacking energy: -308.780
Base-Backbone interact. energy: -2.154
local terms energy: -370.518441
where:
bonds (distance) C4'-P energy: -79.395
bonds (distance) P-C4' energy: -66.364
flat angles C4'-P-C4' energy: -80.135
flat angles P-C4'-P energy: -46.403
tors. eta vs tors. theta energy: -98.222
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 241
Temperature: 0.950000
Total energy: -1024.597327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.597327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.854496 (E_RNA)
where:
Base-Base interactions energy: -664.039
where: short stacking energy: -288.512
Base-Backbone interact. energy: -1.562
local terms energy: -359.254004
where:
bonds (distance) C4'-P energy: -69.478
bonds (distance) P-C4' energy: -68.952
flat angles C4'-P-C4' energy: -76.467
flat angles P-C4'-P energy: -56.190
tors. eta vs tors. theta energy: -88.167
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 241
Temperature: 1.000000
Total energy: -882.321679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.321679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.391737 (E_RNA)
where:
Base-Base interactions energy: -563.921
where: short stacking energy: -260.147
Base-Backbone interact. energy: 0.451
local terms energy: -318.922115
where:
bonds (distance) C4'-P energy: -66.984
bonds (distance) P-C4' energy: -70.305
flat angles C4'-P-C4' energy: -67.082
flat angles P-C4'-P energy: -46.860
tors. eta vs tors. theta energy: -67.691
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 241
Temperature: 1.050000
Total energy: -824.084995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.084995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.230263 (E_RNA)
where:
Base-Base interactions energy: -513.594
where: short stacking energy: -239.095
Base-Backbone interact. energy: -1.640
local terms energy: -308.996425
where:
bonds (distance) C4'-P energy: -61.591
bonds (distance) P-C4' energy: -67.700
flat angles C4'-P-C4' energy: -75.020
flat angles P-C4'-P energy: -43.575
tors. eta vs tors. theta energy: -61.111
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 241
Temperature: 1.100000
Total energy: -689.217609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.217609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.301185 (E_RNA)
where:
Base-Base interactions energy: -402.093
where: short stacking energy: -195.880
Base-Backbone interact. energy: -0.724
local terms energy: -286.484245
where:
bonds (distance) C4'-P energy: -60.835
bonds (distance) P-C4' energy: -61.106
flat angles C4'-P-C4' energy: -64.553
flat angles P-C4'-P energy: -45.620
tors. eta vs tors. theta energy: -54.372
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 241
Temperature: 1.150000
Total energy: -576.436571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.436571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.626581 (E_RNA)
where:
Base-Base interactions energy: -319.653
where: short stacking energy: -146.058
Base-Backbone interact. energy: -0.789
local terms energy: -256.185265
where:
bonds (distance) C4'-P energy: -64.050
bonds (distance) P-C4' energy: -64.221
flat angles C4'-P-C4' energy: -58.715
flat angles P-C4'-P energy: -43.362
tors. eta vs tors. theta energy: -25.838
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 241
Temperature: 1.200000
Total energy: -510.880464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.880464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.112277 (E_RNA)
where:
Base-Base interactions energy: -274.866
where: short stacking energy: -140.903
Base-Backbone interact. energy: -1.865
local terms energy: -234.382130
where:
bonds (distance) C4'-P energy: -64.454
bonds (distance) P-C4' energy: -61.850
flat angles C4'-P-C4' energy: -56.424
flat angles P-C4'-P energy: -30.612
tors. eta vs tors. theta energy: -21.043
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 241
Temperature: 1.250000
Total energy: -496.178558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.178558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.024653 (E_RNA)
where:
Base-Base interactions energy: -259.085
where: short stacking energy: -122.565
Base-Backbone interact. energy: 0.547
local terms energy: -238.487254
where:
bonds (distance) C4'-P energy: -59.790
bonds (distance) P-C4' energy: -64.585
flat angles C4'-P-C4' energy: -62.231
flat angles P-C4'-P energy: -25.898
tors. eta vs tors. theta energy: -25.983
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 241
Temperature: 1.300000
Total energy: -436.488342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.488342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.733365 (E_RNA)
where:
Base-Base interactions energy: -232.294
where: short stacking energy: -104.119
Base-Backbone interact. energy: 0.217
local terms energy: -206.657076
where:
bonds (distance) C4'-P energy: -57.243
bonds (distance) P-C4' energy: -68.813
flat angles C4'-P-C4' energy: -50.636
flat angles P-C4'-P energy: -25.447
tors. eta vs tors. theta energy: -4.518
Dist. restrs. and SS energy: 2.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -448.567023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.567023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.692066 (E_RNA)
where:
Base-Base interactions energy: -252.133
where: short stacking energy: -97.532
Base-Backbone interact. energy: -1.539
local terms energy: -195.019552
where:
bonds (distance) C4'-P energy: -66.808
bonds (distance) P-C4' energy: -55.833
flat angles C4'-P-C4' energy: -53.456
flat angles P-C4'-P energy: -15.320
tors. eta vs tors. theta energy: -3.603
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -1047.889464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.889464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.902489 (E_RNA)
where:
Base-Base interactions energy: -687.868
where: short stacking energy: -306.267
Base-Backbone interact. energy: -1.562
local terms energy: -358.472487
where:
bonds (distance) C4'-P energy: -73.871
bonds (distance) P-C4' energy: -66.413
flat angles C4'-P-C4' energy: -74.462
flat angles P-C4'-P energy: -53.190
tors. eta vs tors. theta energy: -90.537
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 242
Temperature: 0.950000
Total energy: -1018.196976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.196976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.403316 (E_RNA)
where:
Base-Base interactions energy: -668.112
where: short stacking energy: -295.777
Base-Backbone interact. energy: 2.549
local terms energy: -352.840493
where:
bonds (distance) C4'-P energy: -70.667
bonds (distance) P-C4' energy: -65.960
flat angles C4'-P-C4' energy: -76.568
flat angles P-C4'-P energy: -53.142
tors. eta vs tors. theta energy: -86.503
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 242
Temperature: 1.000000
Total energy: -866.915140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.915140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.204530 (E_RNA)
where:
Base-Base interactions energy: -539.677
where: short stacking energy: -256.851
Base-Backbone interact. energy: -2.635
local terms energy: -324.892172
where:
bonds (distance) C4'-P energy: -64.579
bonds (distance) P-C4' energy: -64.956
flat angles C4'-P-C4' energy: -72.693
flat angles P-C4'-P energy: -49.336
tors. eta vs tors. theta energy: -73.328
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 242
Temperature: 1.050000
Total energy: -884.232059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.232059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.433010 (E_RNA)
where:
Base-Base interactions energy: -566.283
where: short stacking energy: -259.174
Base-Backbone interact. energy: 0.234
local terms energy: -318.384114
where:
bonds (distance) C4'-P energy: -66.060
bonds (distance) P-C4' energy: -69.790
flat angles C4'-P-C4' energy: -63.492
flat angles P-C4'-P energy: -41.184
tors. eta vs tors. theta energy: -77.858
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 242
Temperature: 1.100000
Total energy: -698.711368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.711368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.878187 (E_RNA)
where:
Base-Base interactions energy: -403.899
where: short stacking energy: -210.105
Base-Backbone interact. energy: 0.048
local terms energy: -295.027430
where:
bonds (distance) C4'-P energy: -61.808
bonds (distance) P-C4' energy: -73.914
flat angles C4'-P-C4' energy: -61.130
flat angles P-C4'-P energy: -41.224
tors. eta vs tors. theta energy: -56.950
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 242
Temperature: 1.150000
Total energy: -551.923288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.923288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.601019 (E_RNA)
where:
Base-Base interactions energy: -312.991
where: short stacking energy: -152.214
Base-Backbone interact. energy: -1.442
local terms energy: -238.167246
where:
bonds (distance) C4'-P energy: -64.573
bonds (distance) P-C4' energy: -66.319
flat angles C4'-P-C4' energy: -58.457
flat angles P-C4'-P energy: -30.091
tors. eta vs tors. theta energy: -18.727
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 242
Temperature: 1.200000
Total energy: -524.202045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.202045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.323102 (E_RNA)
where:
Base-Base interactions energy: -292.711
where: short stacking energy: -169.600
Base-Backbone interact. energy: 0.487
local terms energy: -232.098474
where:
bonds (distance) C4'-P energy: -62.750
bonds (distance) P-C4' energy: -56.493
flat angles C4'-P-C4' energy: -50.300
flat angles P-C4'-P energy: -28.979
tors. eta vs tors. theta energy: -33.576
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 242
Temperature: 1.250000
Total energy: -492.107557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.107557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.431475 (E_RNA)
where:
Base-Base interactions energy: -270.956
where: short stacking energy: -137.665
Base-Backbone interact. energy: 2.086
local terms energy: -223.560850
where:
bonds (distance) C4'-P energy: -58.345
bonds (distance) P-C4' energy: -59.298
flat angles C4'-P-C4' energy: -56.674
flat angles P-C4'-P energy: -23.634
tors. eta vs tors. theta energy: -25.609
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 242
Temperature: 1.300000
Total energy: -456.716018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.716018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.984738 (E_RNA)
where:
Base-Base interactions energy: -231.983
where: short stacking energy: -129.154
Base-Backbone interact. energy: -1.359
local terms energy: -224.642130
where:
bonds (distance) C4'-P energy: -52.381
bonds (distance) P-C4' energy: -57.429
flat angles C4'-P-C4' energy: -51.831
flat angles P-C4'-P energy: -39.610
tors. eta vs tors. theta energy: -23.390
Dist. restrs. and SS energy: 1.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -452.140890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.140890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.346382 (E_RNA)
where:
Base-Base interactions energy: -220.911
where: short stacking energy: -95.993
Base-Backbone interact. energy: -1.659
local terms energy: -229.775660
where:
bonds (distance) C4'-P energy: -61.481
bonds (distance) P-C4' energy: -65.717
flat angles C4'-P-C4' energy: -52.375
flat angles P-C4'-P energy: -33.553
tors. eta vs tors. theta energy: -16.650
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -1057.752854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.752854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.307175 (E_RNA)
where:
Base-Base interactions energy: -675.033
where: short stacking energy: -304.223
Base-Backbone interact. energy: -0.860
local terms energy: -382.413698
where:
bonds (distance) C4'-P energy: -71.396
bonds (distance) P-C4' energy: -67.806
flat angles C4'-P-C4' energy: -78.643
flat angles P-C4'-P energy: -58.289
tors. eta vs tors. theta energy: -106.280
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 243
Temperature: 0.950000
Total energy: -1018.431696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.431696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.561238 (E_RNA)
where:
Base-Base interactions energy: -666.669
where: short stacking energy: -290.549
Base-Backbone interact. energy: 1.155
local terms energy: -353.046545
where:
bonds (distance) C4'-P energy: -65.898
bonds (distance) P-C4' energy: -72.454
flat angles C4'-P-C4' energy: -75.635
flat angles P-C4'-P energy: -50.761
tors. eta vs tors. theta energy: -88.299
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 243
Temperature: 1.000000
Total energy: -925.889018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.889018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.274373 (E_RNA)
where:
Base-Base interactions energy: -611.096
where: short stacking energy: -275.195
Base-Backbone interact. energy: -0.599
local terms energy: -314.580064
where:
bonds (distance) C4'-P energy: -67.758
bonds (distance) P-C4' energy: -57.345
flat angles C4'-P-C4' energy: -70.617
flat angles P-C4'-P energy: -45.731
tors. eta vs tors. theta energy: -73.129
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 243
Temperature: 1.050000
Total energy: -809.586905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.586905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.801952 (E_RNA)
where:
Base-Base interactions energy: -497.725
where: short stacking energy: -240.292
Base-Backbone interact. energy: -1.178
local terms energy: -310.899421
where:
bonds (distance) C4'-P energy: -60.288
bonds (distance) P-C4' energy: -70.801
flat angles C4'-P-C4' energy: -72.318
flat angles P-C4'-P energy: -45.258
tors. eta vs tors. theta energy: -62.235
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 243
Temperature: 1.100000
Total energy: -725.988083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.988083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.403005 (E_RNA)
where:
Base-Base interactions energy: -420.807
where: short stacking energy: -194.446
Base-Backbone interact. energy: -2.404
local terms energy: -303.192748
where:
bonds (distance) C4'-P energy: -66.144
bonds (distance) P-C4' energy: -70.978
flat angles C4'-P-C4' energy: -67.910
flat angles P-C4'-P energy: -41.128
tors. eta vs tors. theta energy: -57.032
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 243
Temperature: 1.150000
Total energy: -518.260026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.260026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.392066 (E_RNA)
where:
Base-Base interactions energy: -276.566
where: short stacking energy: -150.966
Base-Backbone interact. energy: 1.247
local terms energy: -243.073366
where:
bonds (distance) C4'-P energy: -59.404
bonds (distance) P-C4' energy: -50.193
flat angles C4'-P-C4' energy: -66.609
flat angles P-C4'-P energy: -45.817
tors. eta vs tors. theta energy: -21.050
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 243
Temperature: 1.200000
Total energy: -488.565207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.565207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.025967 (E_RNA)
where:
Base-Base interactions energy: -244.807
where: short stacking energy: -114.840
Base-Backbone interact. energy: -0.774
local terms energy: -243.445273
where:
bonds (distance) C4'-P energy: -58.799
bonds (distance) P-C4' energy: -74.151
flat angles C4'-P-C4' energy: -55.505
flat angles P-C4'-P energy: -45.889
tors. eta vs tors. theta energy: -9.101
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 243
Temperature: 1.250000
Total energy: -509.518283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.518283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.078736 (E_RNA)
where:
Base-Base interactions energy: -272.030
where: short stacking energy: -124.448
Base-Backbone interact. energy: -0.797
local terms energy: -237.251346
where:
bonds (distance) C4'-P energy: -62.653
bonds (distance) P-C4' energy: -61.525
flat angles C4'-P-C4' energy: -55.404
flat angles P-C4'-P energy: -40.948
tors. eta vs tors. theta energy: -16.722
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 243
Temperature: 1.300000
Total energy: -459.121972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.121972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.509656 (E_RNA)
where:
Base-Base interactions energy: -237.090
where: short stacking energy: -113.937
Base-Backbone interact. energy: -0.184
local terms energy: -222.236146
where:
bonds (distance) C4'-P energy: -60.064
bonds (distance) P-C4' energy: -63.639
flat angles C4'-P-C4' energy: -46.756
flat angles P-C4'-P energy: -38.400
tors. eta vs tors. theta energy: -13.377
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -442.692934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.692934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.170775 (E_RNA)
where:
Base-Base interactions energy: -227.386
where: short stacking energy: -112.090
Base-Backbone interact. energy: -0.097
local terms energy: -215.688007
where:
bonds (distance) C4'-P energy: -58.152
bonds (distance) P-C4' energy: -70.467
flat angles C4'-P-C4' energy: -36.179
flat angles P-C4'-P energy: -34.844
tors. eta vs tors. theta energy: -16.045
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -1063.155176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.155176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.189113 (E_RNA)
where:
Base-Base interactions energy: -697.618
where: short stacking energy: -335.988
Base-Backbone interact. energy: 1.036
local terms energy: -366.607834
where:
bonds (distance) C4'-P energy: -73.461
bonds (distance) P-C4' energy: -64.603
flat angles C4'-P-C4' energy: -76.560
flat angles P-C4'-P energy: -44.503
tors. eta vs tors. theta energy: -107.480
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 244
Temperature: 0.950000
Total energy: -993.358965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.358965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.588873 (E_RNA)
where:
Base-Base interactions energy: -643.573
where: short stacking energy: -289.581
Base-Backbone interact. energy: 0.091
local terms energy: -350.106176
where:
bonds (distance) C4'-P energy: -66.795
bonds (distance) P-C4' energy: -76.851
flat angles C4'-P-C4' energy: -75.113
flat angles P-C4'-P energy: -43.624
tors. eta vs tors. theta energy: -87.724
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 244
Temperature: 1.000000
Total energy: -941.088049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.088049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.254084 (E_RNA)
where:
Base-Base interactions energy: -609.252
where: short stacking energy: -286.237
Base-Backbone interact. energy: -3.019
local terms energy: -328.982273
where:
bonds (distance) C4'-P energy: -68.574
bonds (distance) P-C4' energy: -64.578
flat angles C4'-P-C4' energy: -71.990
flat angles P-C4'-P energy: -48.459
tors. eta vs tors. theta energy: -75.381
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 244
Temperature: 1.050000
Total energy: -837.339207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.339207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.528730 (E_RNA)
where:
Base-Base interactions energy: -532.484
where: short stacking energy: -252.705
Base-Backbone interact. energy: 0.689
local terms energy: -305.733717
where:
bonds (distance) C4'-P energy: -68.797
bonds (distance) P-C4' energy: -66.559
flat angles C4'-P-C4' energy: -63.761
flat angles P-C4'-P energy: -41.432
tors. eta vs tors. theta energy: -65.185
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 244
Temperature: 1.100000
Total energy: -663.322140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.322140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.481997 (E_RNA)
where:
Base-Base interactions energy: -381.199
where: short stacking energy: -180.935
Base-Backbone interact. energy: -4.547
local terms energy: -277.735469
where:
bonds (distance) C4'-P energy: -60.199
bonds (distance) P-C4' energy: -57.525
flat angles C4'-P-C4' energy: -62.602
flat angles P-C4'-P energy: -50.872
tors. eta vs tors. theta energy: -46.538
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 244
Temperature: 1.150000
Total energy: -542.982846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.982846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.266528 (E_RNA)
where:
Base-Base interactions energy: -292.411
where: short stacking energy: -152.555
Base-Backbone interact. energy: 0.054
local terms energy: -250.909981
where:
bonds (distance) C4'-P energy: -65.554
bonds (distance) P-C4' energy: -53.418
flat angles C4'-P-C4' energy: -58.663
flat angles P-C4'-P energy: -40.232
tors. eta vs tors. theta energy: -33.044
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 244
Temperature: 1.200000
Total energy: -505.172956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.172956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.271861 (E_RNA)
where:
Base-Base interactions energy: -278.188
where: short stacking energy: -131.077
Base-Backbone interact. energy: 1.708
local terms energy: -228.792327
where:
bonds (distance) C4'-P energy: -60.273
bonds (distance) P-C4' energy: -55.112
flat angles C4'-P-C4' energy: -64.829
flat angles P-C4'-P energy: -26.457
tors. eta vs tors. theta energy: -22.122
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 244
Temperature: 1.250000
Total energy: -470.076222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.076222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.112062 (E_RNA)
where:
Base-Base interactions energy: -234.565
where: short stacking energy: -118.101
Base-Backbone interact. energy: -0.184
local terms energy: -235.362264
where:
bonds (distance) C4'-P energy: -65.931
bonds (distance) P-C4' energy: -66.817
flat angles C4'-P-C4' energy: -52.236
flat angles P-C4'-P energy: -39.274
tors. eta vs tors. theta energy: -11.104
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 244
Temperature: 1.300000
Total energy: -462.430918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.430918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.655928 (E_RNA)
where:
Base-Base interactions energy: -269.382
where: short stacking energy: -119.295
Base-Backbone interact. energy: 5.739
local terms energy: -199.013729
where:
bonds (distance) C4'-P energy: -45.574
bonds (distance) P-C4' energy: -54.122
flat angles C4'-P-C4' energy: -55.172
flat angles P-C4'-P energy: -39.869
tors. eta vs tors. theta energy: -4.276
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -424.377748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.377748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.563364 (E_RNA)
where:
Base-Base interactions energy: -246.774
where: short stacking energy: -118.642
Base-Backbone interact. energy: -0.390
local terms energy: -177.398984
where:
bonds (distance) C4'-P energy: -53.916
bonds (distance) P-C4' energy: -44.975
flat angles C4'-P-C4' energy: -41.289
flat angles P-C4'-P energy: -25.209
tors. eta vs tors. theta energy: -12.010
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -1045.556841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.556841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.560340 (E_RNA)
where:
Base-Base interactions energy: -687.884
where: short stacking energy: -314.431
Base-Backbone interact. energy: 2.072
local terms energy: -359.748770
where:
bonds (distance) C4'-P energy: -74.440
bonds (distance) P-C4' energy: -65.075
flat angles C4'-P-C4' energy: -75.316
flat angles P-C4'-P energy: -47.989
tors. eta vs tors. theta energy: -96.928
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 245
Temperature: 0.950000
Total energy: -979.645795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.645795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.832029 (E_RNA)
where:
Base-Base interactions energy: -643.238
where: short stacking energy: -283.582
Base-Backbone interact. energy: 0.873
local terms energy: -337.466929
where:
bonds (distance) C4'-P energy: -62.971
bonds (distance) P-C4' energy: -72.555
flat angles C4'-P-C4' energy: -72.505
flat angles P-C4'-P energy: -48.331
tors. eta vs tors. theta energy: -81.105
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 245
Temperature: 1.000000
Total energy: -906.627886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.627886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.019872 (E_RNA)
where:
Base-Base interactions energy: -579.454
where: short stacking energy: -267.165
Base-Backbone interact. energy: -2.275
local terms energy: -325.291102
where:
bonds (distance) C4'-P energy: -62.990
bonds (distance) P-C4' energy: -65.113
flat angles C4'-P-C4' energy: -68.056
flat angles P-C4'-P energy: -51.000
tors. eta vs tors. theta energy: -78.133
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 245
Temperature: 1.050000
Total energy: -828.701878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.701878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.349232 (E_RNA)
where:
Base-Base interactions energy: -522.745
where: short stacking energy: -256.446
Base-Backbone interact. energy: -1.251
local terms energy: -305.352544
where:
bonds (distance) C4'-P energy: -56.128
bonds (distance) P-C4' energy: -60.613
flat angles C4'-P-C4' energy: -79.539
flat angles P-C4'-P energy: -48.001
tors. eta vs tors. theta energy: -61.071
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 245
Temperature: 1.100000
Total energy: -651.562732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.562732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.960155 (E_RNA)
where:
Base-Base interactions energy: -390.794
where: short stacking energy: -188.693
Base-Backbone interact. energy: 2.075
local terms energy: -263.240926
where:
bonds (distance) C4'-P energy: -61.885
bonds (distance) P-C4' energy: -59.689
flat angles C4'-P-C4' energy: -60.106
flat angles P-C4'-P energy: -45.092
tors. eta vs tors. theta energy: -36.470
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 245
Temperature: 1.150000
Total energy: -599.791595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.791595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.241879 (E_RNA)
where:
Base-Base interactions energy: -309.122
where: short stacking energy: -178.925
Base-Backbone interact. energy: -1.368
local terms energy: -289.751777
where:
bonds (distance) C4'-P energy: -68.439
bonds (distance) P-C4' energy: -71.902
flat angles C4'-P-C4' energy: -57.223
flat angles P-C4'-P energy: -42.121
tors. eta vs tors. theta energy: -50.065
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 245
Temperature: 1.200000
Total energy: -516.312299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.312299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.837470 (E_RNA)
where:
Base-Base interactions energy: -302.743
where: short stacking energy: -129.766
Base-Backbone interact. energy: -1.679
local terms energy: -212.415522
where:
bonds (distance) C4'-P energy: -53.087
bonds (distance) P-C4' energy: -61.118
flat angles C4'-P-C4' energy: -54.936
flat angles P-C4'-P energy: -33.963
tors. eta vs tors. theta energy: -9.311
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 245
Temperature: 1.250000
Total energy: -513.267217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.267217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.626917 (E_RNA)
where:
Base-Base interactions energy: -273.199
where: short stacking energy: -158.712
Base-Backbone interact. energy: -0.821
local terms energy: -239.606551
where:
bonds (distance) C4'-P energy: -59.285
bonds (distance) P-C4' energy: -69.024
flat angles C4'-P-C4' energy: -45.238
flat angles P-C4'-P energy: -29.187
tors. eta vs tors. theta energy: -36.873
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 245
Temperature: 1.300000
Total energy: -431.898610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.898610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.102395 (E_RNA)
where:
Base-Base interactions energy: -227.015
where: short stacking energy: -100.670
Base-Backbone interact. energy: -0.900
local terms energy: -204.187772
where:
bonds (distance) C4'-P energy: -60.236
bonds (distance) P-C4' energy: -55.634
flat angles C4'-P-C4' energy: -58.188
flat angles P-C4'-P energy: -37.387
tors. eta vs tors. theta energy: 7.258
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -410.571683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.571683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.780270 (E_RNA)
where:
Base-Base interactions energy: -196.396
where: short stacking energy: -98.115
Base-Backbone interact. energy: 0.653
local terms energy: -216.037235
where:
bonds (distance) C4'-P energy: -51.164
bonds (distance) P-C4' energy: -54.871
flat angles C4'-P-C4' energy: -53.436
flat angles P-C4'-P energy: -39.476
tors. eta vs tors. theta energy: -17.089
Dist. restrs. and SS energy: 1.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -1062.770909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.770909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.930958 (E_RNA)
where:
Base-Base interactions energy: -699.883
where: short stacking energy: -309.601
Base-Backbone interact. energy: -1.127
local terms energy: -361.920741
where:
bonds (distance) C4'-P energy: -71.538
bonds (distance) P-C4' energy: -71.167
flat angles C4'-P-C4' energy: -69.549
flat angles P-C4'-P energy: -51.230
tors. eta vs tors. theta energy: -98.436
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 246
Temperature: 0.950000
Total energy: -996.901647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.901647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.058858 (E_RNA)
where:
Base-Base interactions energy: -639.643
where: short stacking energy: -272.627
Base-Backbone interact. energy: -1.886
local terms energy: -355.530438
where:
bonds (distance) C4'-P energy: -67.457
bonds (distance) P-C4' energy: -74.328
flat angles C4'-P-C4' energy: -72.205
flat angles P-C4'-P energy: -54.998
tors. eta vs tors. theta energy: -86.542
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 246
Temperature: 1.000000
Total energy: -837.693379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.693379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.969169 (E_RNA)
where:
Base-Base interactions energy: -545.526
where: short stacking energy: -240.700
Base-Backbone interact. energy: 0.628
local terms energy: -293.071835
where:
bonds (distance) C4'-P energy: -65.093
bonds (distance) P-C4' energy: -60.778
flat angles C4'-P-C4' energy: -65.481
flat angles P-C4'-P energy: -48.518
tors. eta vs tors. theta energy: -53.202
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 246
Temperature: 1.050000
Total energy: -828.443633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.443633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.723985 (E_RNA)
where:
Base-Base interactions energy: -534.276
where: short stacking energy: -226.223
Base-Backbone interact. energy: -1.633
local terms energy: -292.814780
where:
bonds (distance) C4'-P energy: -59.582
bonds (distance) P-C4' energy: -69.421
flat angles C4'-P-C4' energy: -64.530
flat angles P-C4'-P energy: -42.872
tors. eta vs tors. theta energy: -56.410
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 246
Temperature: 1.100000
Total energy: -648.085622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.085622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.377417 (E_RNA)
where:
Base-Base interactions energy: -384.328
where: short stacking energy: -194.356
Base-Backbone interact. energy: 1.273
local terms energy: -265.323011
where:
bonds (distance) C4'-P energy: -56.822
bonds (distance) P-C4' energy: -67.525
flat angles C4'-P-C4' energy: -63.864
flat angles P-C4'-P energy: -41.395
tors. eta vs tors. theta energy: -35.717
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 246
Temperature: 1.150000
Total energy: -599.201857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.201857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.663814 (E_RNA)
where:
Base-Base interactions energy: -342.655
where: short stacking energy: -176.993
Base-Backbone interact. energy: -1.204
local terms energy: -255.805633
where:
bonds (distance) C4'-P energy: -49.724
bonds (distance) P-C4' energy: -77.032
flat angles C4'-P-C4' energy: -70.879
flat angles P-C4'-P energy: -31.418
tors. eta vs tors. theta energy: -26.753
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 246
Temperature: 1.200000
Total energy: -558.953403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.953403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.148393 (E_RNA)
where:
Base-Base interactions energy: -298.794
where: short stacking energy: -153.847
Base-Backbone interact. energy: -0.551
local terms energy: -259.803020
where:
bonds (distance) C4'-P energy: -78.653
bonds (distance) P-C4' energy: -60.984
flat angles C4'-P-C4' energy: -54.650
flat angles P-C4'-P energy: -40.232
tors. eta vs tors. theta energy: -25.285
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 246
Temperature: 1.250000
Total energy: -529.616739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.616739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.317776 (E_RNA)
where:
Base-Base interactions energy: -304.201
where: short stacking energy: -133.412
Base-Backbone interact. energy: -2.240
local terms energy: -223.876528
where:
bonds (distance) C4'-P energy: -56.557
bonds (distance) P-C4' energy: -50.744
flat angles C4'-P-C4' energy: -62.298
flat angles P-C4'-P energy: -42.044
tors. eta vs tors. theta energy: -12.234
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 246
Temperature: 1.300000
Total energy: -450.382223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.382223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.646994 (E_RNA)
where:
Base-Base interactions energy: -236.748
where: short stacking energy: -114.207
Base-Backbone interact. energy: -2.046
local terms energy: -211.852559
where:
bonds (distance) C4'-P energy: -67.123
bonds (distance) P-C4' energy: -56.633
flat angles C4'-P-C4' energy: -52.757
flat angles P-C4'-P energy: -39.580
tors. eta vs tors. theta energy: 4.240
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -439.710787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.710787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.017339 (E_RNA)
where:
Base-Base interactions energy: -236.221
where: short stacking energy: -119.655
Base-Backbone interact. energy: -2.584
local terms energy: -203.212280
where:
bonds (distance) C4'-P energy: -52.485
bonds (distance) P-C4' energy: -49.482
flat angles C4'-P-C4' energy: -49.410
flat angles P-C4'-P energy: -37.948
tors. eta vs tors. theta energy: -13.887
Dist. restrs. and SS energy: 2.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -1049.750919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.750919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.867418 (E_RNA)
where:
Base-Base interactions energy: -685.476
where: short stacking energy: -313.202
Base-Backbone interact. energy: -1.111
local terms energy: -363.281035
where:
bonds (distance) C4'-P energy: -66.850
bonds (distance) P-C4' energy: -73.151
flat angles C4'-P-C4' energy: -70.484
flat angles P-C4'-P energy: -52.345
tors. eta vs tors. theta energy: -100.451
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 247
Temperature: 0.950000
Total energy: -1030.343997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.343997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.854881 (E_RNA)
where:
Base-Base interactions energy: -699.689
where: short stacking energy: -291.605
Base-Backbone interact. energy: -0.193
local terms energy: -330.972763
where:
bonds (distance) C4'-P energy: -55.321
bonds (distance) P-C4' energy: -65.948
flat angles C4'-P-C4' energy: -77.279
flat angles P-C4'-P energy: -43.053
tors. eta vs tors. theta energy: -89.372
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 247
Temperature: 1.000000
Total energy: -833.495707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.495707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.603281 (E_RNA)
where:
Base-Base interactions energy: -511.768
where: short stacking energy: -241.907
Base-Backbone interact. energy: -1.395
local terms energy: -320.439991
where:
bonds (distance) C4'-P energy: -67.385
bonds (distance) P-C4' energy: -64.996
flat angles C4'-P-C4' energy: -69.244
flat angles P-C4'-P energy: -47.003
tors. eta vs tors. theta energy: -71.813
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 247
Temperature: 1.050000
Total energy: -828.885029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.885029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.934523 (E_RNA)
where:
Base-Base interactions energy: -541.940
where: short stacking energy: -244.729
Base-Backbone interact. energy: 1.843
local terms energy: -288.837318
where:
bonds (distance) C4'-P energy: -53.762
bonds (distance) P-C4' energy: -52.242
flat angles C4'-P-C4' energy: -71.656
flat angles P-C4'-P energy: -43.800
tors. eta vs tors. theta energy: -67.377
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 247
Temperature: 1.100000
Total energy: -697.673436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.673436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.913105 (E_RNA)
where:
Base-Base interactions energy: -444.180
where: short stacking energy: -212.459
Base-Backbone interact. energy: -1.049
local terms energy: -252.684491
where:
bonds (distance) C4'-P energy: -60.078
bonds (distance) P-C4' energy: -63.870
flat angles C4'-P-C4' energy: -47.810
flat angles P-C4'-P energy: -34.137
tors. eta vs tors. theta energy: -46.790
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 247
Temperature: 1.150000
Total energy: -599.968823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.968823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.046395 (E_RNA)
where:
Base-Base interactions energy: -339.561
where: short stacking energy: -168.908
Base-Backbone interact. energy: -0.201
local terms energy: -260.284728
where:
bonds (distance) C4'-P energy: -64.855
bonds (distance) P-C4' energy: -67.835
flat angles C4'-P-C4' energy: -56.543
flat angles P-C4'-P energy: -47.648
tors. eta vs tors. theta energy: -23.403
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 247
Temperature: 1.200000
Total energy: -541.769219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.769219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.119421 (E_RNA)
where:
Base-Base interactions energy: -300.925
where: short stacking energy: -137.713
Base-Backbone interact. energy: 0.021
local terms energy: -241.216099
where:
bonds (distance) C4'-P energy: -72.642
bonds (distance) P-C4' energy: -56.200
flat angles C4'-P-C4' energy: -56.097
flat angles P-C4'-P energy: -32.145
tors. eta vs tors. theta energy: -24.132
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 247
Temperature: 1.250000
Total energy: -480.179813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.179813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.535523 (E_RNA)
where:
Base-Base interactions energy: -254.935
where: short stacking energy: -115.669
Base-Backbone interact. energy: -0.496
local terms energy: -225.104529
where:
bonds (distance) C4'-P energy: -67.989
bonds (distance) P-C4' energy: -69.168
flat angles C4'-P-C4' energy: -55.550
flat angles P-C4'-P energy: -21.416
tors. eta vs tors. theta energy: -10.983
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 247
Temperature: 1.300000
Total energy: -471.026322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.026322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.260488 (E_RNA)
where:
Base-Base interactions energy: -279.533
where: short stacking energy: -107.405
Base-Backbone interact. energy: 0.672
local terms energy: -192.399169
where:
bonds (distance) C4'-P energy: -56.802
bonds (distance) P-C4' energy: -59.843
flat angles C4'-P-C4' energy: -49.111
flat angles P-C4'-P energy: -36.192
tors. eta vs tors. theta energy: 9.548
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -434.915129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.915129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.473108 (E_RNA)
where:
Base-Base interactions energy: -230.282
where: short stacking energy: -104.695
Base-Backbone interact. energy: -1.823
local terms energy: -204.368233
where:
bonds (distance) C4'-P energy: -60.785
bonds (distance) P-C4' energy: -53.810
flat angles C4'-P-C4' energy: -46.873
flat angles P-C4'-P energy: -43.086
tors. eta vs tors. theta energy: 0.186
Dist. restrs. and SS energy: 1.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -1058.232024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.232024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.696527 (E_RNA)
where:
Base-Base interactions energy: -698.058
where: short stacking energy: -335.003
Base-Backbone interact. energy: -0.879
local terms energy: -359.759565
where:
bonds (distance) C4'-P energy: -55.252
bonds (distance) P-C4' energy: -71.168
flat angles C4'-P-C4' energy: -75.299
flat angles P-C4'-P energy: -57.311
tors. eta vs tors. theta energy: -100.729
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 248
Temperature: 0.950000
Total energy: -1002.146659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.146659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.561677 (E_RNA)
where:
Base-Base interactions energy: -653.568
where: short stacking energy: -272.785
Base-Backbone interact. energy: -1.783
local terms energy: -347.209936
where:
bonds (distance) C4'-P energy: -59.977
bonds (distance) P-C4' energy: -71.751
flat angles C4'-P-C4' energy: -77.177
flat angles P-C4'-P energy: -54.135
tors. eta vs tors. theta energy: -84.170
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 248
Temperature: 1.000000
Total energy: -882.976552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.976552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.163481 (E_RNA)
where:
Base-Base interactions energy: -570.448
where: short stacking energy: -248.945
Base-Backbone interact. energy: -1.166
local terms energy: -311.549143
where:
bonds (distance) C4'-P energy: -58.054
bonds (distance) P-C4' energy: -68.633
flat angles C4'-P-C4' energy: -61.344
flat angles P-C4'-P energy: -55.518
tors. eta vs tors. theta energy: -68.000
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 248
Temperature: 1.050000
Total energy: -780.961659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.961659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.252034 (E_RNA)
where:
Base-Base interactions energy: -508.972
where: short stacking energy: -201.114
Base-Backbone interact. energy: 0.203
local terms energy: -272.482712
where:
bonds (distance) C4'-P energy: -65.588
bonds (distance) P-C4' energy: -58.124
flat angles C4'-P-C4' energy: -63.704
flat angles P-C4'-P energy: -40.202
tors. eta vs tors. theta energy: -44.865
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 248
Temperature: 1.100000
Total energy: -705.622243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.622243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.354508 (E_RNA)
where:
Base-Base interactions energy: -413.993
where: short stacking energy: -195.384
Base-Backbone interact. energy: -2.702
local terms energy: -289.659066
where:
bonds (distance) C4'-P energy: -69.297
bonds (distance) P-C4' energy: -57.218
flat angles C4'-P-C4' energy: -62.813
flat angles P-C4'-P energy: -49.063
tors. eta vs tors. theta energy: -51.267
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 248
Temperature: 1.150000
Total energy: -584.492517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.492517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.788364 (E_RNA)
where:
Base-Base interactions energy: -333.823
where: short stacking energy: -154.545
Base-Backbone interact. energy: -0.848
local terms energy: -250.117949
where:
bonds (distance) C4'-P energy: -53.707
bonds (distance) P-C4' energy: -64.981
flat angles C4'-P-C4' energy: -60.212
flat angles P-C4'-P energy: -41.972
tors. eta vs tors. theta energy: -29.246
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 248
Temperature: 1.200000
Total energy: -537.950254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.950254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.307691 (E_RNA)
where:
Base-Base interactions energy: -281.334
where: short stacking energy: -132.443
Base-Backbone interact. energy: -0.381
local terms energy: -256.592749
where:
bonds (distance) C4'-P energy: -57.937
bonds (distance) P-C4' energy: -67.295
flat angles C4'-P-C4' energy: -62.464
flat angles P-C4'-P energy: -42.085
tors. eta vs tors. theta energy: -26.812
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 248
Temperature: 1.250000
Total energy: -484.177531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.177531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.262719 (E_RNA)
where:
Base-Base interactions energy: -263.880
where: short stacking energy: -122.311
Base-Backbone interact. energy: -2.066
local terms energy: -218.316777
where:
bonds (distance) C4'-P energy: -55.344
bonds (distance) P-C4' energy: -61.844
flat angles C4'-P-C4' energy: -53.042
flat angles P-C4'-P energy: -26.187
tors. eta vs tors. theta energy: -21.900
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 248
Temperature: 1.300000
Total energy: -461.200126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.200126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.727734 (E_RNA)
where:
Base-Base interactions energy: -240.906
where: short stacking energy: -115.689
Base-Backbone interact. energy: -2.306
local terms energy: -218.515430
where:
bonds (distance) C4'-P energy: -54.378
bonds (distance) P-C4' energy: -65.458
flat angles C4'-P-C4' energy: -50.587
flat angles P-C4'-P energy: -44.463
tors. eta vs tors. theta energy: -3.629
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -430.870509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.870509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.986456 (E_RNA)
where:
Base-Base interactions energy: -227.461
where: short stacking energy: -119.239
Base-Backbone interact. energy: -0.746
local terms energy: -202.779947
where:
bonds (distance) C4'-P energy: -65.114
bonds (distance) P-C4' energy: -66.280
flat angles C4'-P-C4' energy: -48.569
flat angles P-C4'-P energy: -16.376
tors. eta vs tors. theta energy: -6.441
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -1069.800621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.800621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.697283 (E_RNA)
where:
Base-Base interactions energy: -692.391
where: short stacking energy: -326.790
Base-Backbone interact. energy: -0.243
local terms energy: -378.062544
where:
bonds (distance) C4'-P energy: -68.698
bonds (distance) P-C4' energy: -68.477
flat angles C4'-P-C4' energy: -79.903
flat angles P-C4'-P energy: -60.160
tors. eta vs tors. theta energy: -100.825
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 249
Temperature: 0.950000
Total energy: -1033.301339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.301339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.669368 (E_RNA)
where:
Base-Base interactions energy: -698.573
where: short stacking energy: -289.750
Base-Backbone interact. energy: 3.031
local terms energy: -338.126821
where:
bonds (distance) C4'-P energy: -67.181
bonds (distance) P-C4' energy: -67.897
flat angles C4'-P-C4' energy: -70.112
flat angles P-C4'-P energy: -47.417
tors. eta vs tors. theta energy: -85.520
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 249
Temperature: 1.000000
Total energy: -896.715654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.715654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.148048 (E_RNA)
where:
Base-Base interactions energy: -578.999
where: short stacking energy: -257.692
Base-Backbone interact. energy: -1.692
local terms energy: -316.457117
where:
bonds (distance) C4'-P energy: -71.271
bonds (distance) P-C4' energy: -64.008
flat angles C4'-P-C4' energy: -70.024
flat angles P-C4'-P energy: -37.197
tors. eta vs tors. theta energy: -73.957
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 249
Temperature: 1.050000
Total energy: -789.149484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.149484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.352223 (E_RNA)
where:
Base-Base interactions energy: -477.382
where: short stacking energy: -207.688
Base-Backbone interact. energy: -0.841
local terms energy: -311.129597
where:
bonds (distance) C4'-P energy: -59.884
bonds (distance) P-C4' energy: -69.128
flat angles C4'-P-C4' energy: -74.531
flat angles P-C4'-P energy: -52.526
tors. eta vs tors. theta energy: -55.060
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 249
Temperature: 1.100000
Total energy: -711.138263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.138263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.464440 (E_RNA)
where:
Base-Base interactions energy: -416.071
where: short stacking energy: -215.758
Base-Backbone interact. energy: -1.628
local terms energy: -293.765002
where:
bonds (distance) C4'-P energy: -66.633
bonds (distance) P-C4' energy: -62.253
flat angles C4'-P-C4' energy: -62.797
flat angles P-C4'-P energy: -45.120
tors. eta vs tors. theta energy: -56.962
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 249
Temperature: 1.150000
Total energy: -585.026213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.026213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.320403 (E_RNA)
where:
Base-Base interactions energy: -303.364
where: short stacking energy: -155.665
Base-Backbone interact. energy: -0.918
local terms energy: -281.038848
where:
bonds (distance) C4'-P energy: -69.231
bonds (distance) P-C4' energy: -68.880
flat angles C4'-P-C4' energy: -65.014
flat angles P-C4'-P energy: -36.221
tors. eta vs tors. theta energy: -41.694
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 249
Temperature: 1.200000
Total energy: -486.275095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.275095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.295457 (E_RNA)
where:
Base-Base interactions energy: -261.883
where: short stacking energy: -128.443
Base-Backbone interact. energy: 1.588
local terms energy: -225.999919
where:
bonds (distance) C4'-P energy: -69.192
bonds (distance) P-C4' energy: -62.439
flat angles C4'-P-C4' energy: -50.167
flat angles P-C4'-P energy: -40.394
tors. eta vs tors. theta energy: -3.807
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 249
Temperature: 1.250000
Total energy: -483.651021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.651021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.137316 (E_RNA)
where:
Base-Base interactions energy: -255.917
where: short stacking energy: -134.301
Base-Backbone interact. energy: -0.528
local terms energy: -227.692385
where:
bonds (distance) C4'-P energy: -63.186
bonds (distance) P-C4' energy: -64.096
flat angles C4'-P-C4' energy: -57.272
flat angles P-C4'-P energy: -28.272
tors. eta vs tors. theta energy: -14.867
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 249
Temperature: 1.300000
Total energy: -442.979950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.979950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.992321 (E_RNA)
where:
Base-Base interactions energy: -231.189
where: short stacking energy: -125.032
Base-Backbone interact. energy: -0.894
local terms energy: -211.910212
where:
bonds (distance) C4'-P energy: -57.991
bonds (distance) P-C4' energy: -63.185
flat angles C4'-P-C4' energy: -51.749
flat angles P-C4'-P energy: -31.185
tors. eta vs tors. theta energy: -7.800
Dist. restrs. and SS energy: 1.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -441.122916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.122916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.651215 (E_RNA)
where:
Base-Base interactions energy: -225.819
where: short stacking energy: -111.286
Base-Backbone interact. energy: -1.012
local terms energy: -214.820413
where:
bonds (distance) C4'-P energy: -48.901
bonds (distance) P-C4' energy: -63.582
flat angles C4'-P-C4' energy: -61.317
flat angles P-C4'-P energy: -33.776
tors. eta vs tors. theta energy: -7.245
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -1073.972626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.972626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.119142 (E_RNA)
where:
Base-Base interactions energy: -710.526
where: short stacking energy: -330.649
Base-Backbone interact. energy: -0.618
local terms energy: -362.974862
where:
bonds (distance) C4'-P energy: -61.952
bonds (distance) P-C4' energy: -68.337
flat angles C4'-P-C4' energy: -82.046
flat angles P-C4'-P energy: -47.833
tors. eta vs tors. theta energy: -102.807
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 250
Temperature: 0.950000
Total energy: -984.133328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.133328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.472714 (E_RNA)
where:
Base-Base interactions energy: -655.843
where: short stacking energy: -290.298
Base-Backbone interact. energy: -1.948
local terms energy: -326.681182
where:
bonds (distance) C4'-P energy: -55.964
bonds (distance) P-C4' energy: -69.208
flat angles C4'-P-C4' energy: -70.349
flat angles P-C4'-P energy: -51.054
tors. eta vs tors. theta energy: -80.108
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 250
Temperature: 1.000000
Total energy: -942.179429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.179429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.375600 (E_RNA)
where:
Base-Base interactions energy: -611.158
where: short stacking energy: -287.446
Base-Backbone interact. energy: -0.024
local terms energy: -331.192934
where:
bonds (distance) C4'-P energy: -62.621
bonds (distance) P-C4' energy: -59.185
flat angles C4'-P-C4' energy: -79.368
flat angles P-C4'-P energy: -44.386
tors. eta vs tors. theta energy: -85.633
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 250
Temperature: 1.050000
Total energy: -775.742313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.742313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.797015 (E_RNA)
where:
Base-Base interactions energy: -490.295
where: short stacking energy: -223.083
Base-Backbone interact. energy: -1.204
local terms energy: -284.298247
where:
bonds (distance) C4'-P energy: -44.761
bonds (distance) P-C4' energy: -66.459
flat angles C4'-P-C4' energy: -66.855
flat angles P-C4'-P energy: -54.806
tors. eta vs tors. theta energy: -51.418
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 250
Temperature: 1.100000
Total energy: -684.320504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.320504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.844341 (E_RNA)
where:
Base-Base interactions energy: -401.055
where: short stacking energy: -218.787
Base-Backbone interact. energy: -0.495
local terms energy: -283.293768
where:
bonds (distance) C4'-P energy: -59.719
bonds (distance) P-C4' energy: -65.634
flat angles C4'-P-C4' energy: -70.979
flat angles P-C4'-P energy: -32.929
tors. eta vs tors. theta energy: -54.034
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 250
Temperature: 1.150000
Total energy: -645.514706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.514706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.640858 (E_RNA)
where:
Base-Base interactions energy: -385.550
where: short stacking energy: -192.981
Base-Backbone interact. energy: 0.442
local terms energy: -260.532476
where:
bonds (distance) C4'-P energy: -53.639
bonds (distance) P-C4' energy: -66.551
flat angles C4'-P-C4' energy: -52.277
flat angles P-C4'-P energy: -43.064
tors. eta vs tors. theta energy: -45.002
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 250
Temperature: 1.200000
Total energy: -477.525705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.525705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.834950 (E_RNA)
where:
Base-Base interactions energy: -224.640
where: short stacking energy: -114.805
Base-Backbone interact. energy: 0.293
local terms energy: -253.488541
where:
bonds (distance) C4'-P energy: -63.053
bonds (distance) P-C4' energy: -69.620
flat angles C4'-P-C4' energy: -55.777
flat angles P-C4'-P energy: -50.736
tors. eta vs tors. theta energy: -14.303
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 250
Temperature: 1.250000
Total energy: -488.955360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.955360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.363881 (E_RNA)
where:
Base-Base interactions energy: -263.228
where: short stacking energy: -135.601
Base-Backbone interact. energy: 1.531
local terms energy: -227.666488
where:
bonds (distance) C4'-P energy: -69.444
bonds (distance) P-C4' energy: -54.076
flat angles C4'-P-C4' energy: -56.823
flat angles P-C4'-P energy: -37.953
tors. eta vs tors. theta energy: -9.370
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 250
Temperature: 1.300000
Total energy: -490.776343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.776343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.003775 (E_RNA)
where:
Base-Base interactions energy: -285.779
where: short stacking energy: -140.150
Base-Backbone interact. energy: 1.985
local terms energy: -207.209688
where:
bonds (distance) C4'-P energy: -45.116
bonds (distance) P-C4' energy: -55.869
flat angles C4'-P-C4' energy: -56.805
flat angles P-C4'-P energy: -22.808
tors. eta vs tors. theta energy: -26.612
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -431.343874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.343874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.626235 (E_RNA)
where:
Base-Base interactions energy: -225.648
where: short stacking energy: -113.673
Base-Backbone interact. energy: -1.505
local terms energy: -204.472748
where:
bonds (distance) C4'-P energy: -48.326
bonds (distance) P-C4' energy: -61.766
flat angles C4'-P-C4' energy: -60.397
flat angles P-C4'-P energy: -20.469
tors. eta vs tors. theta energy: -13.514
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -1061.822996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.822996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.888099 (E_RNA)
where:
Base-Base interactions energy: -686.164
where: short stacking energy: -313.904
Base-Backbone interact. energy: 1.284
local terms energy: -377.008227
where:
bonds (distance) C4'-P energy: -70.053
bonds (distance) P-C4' energy: -75.493
flat angles C4'-P-C4' energy: -74.301
flat angles P-C4'-P energy: -55.088
tors. eta vs tors. theta energy: -102.074
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 251
Temperature: 0.950000
Total energy: -1021.293135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.293135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.787584 (E_RNA)
where:
Base-Base interactions energy: -679.425
where: short stacking energy: -291.942
Base-Backbone interact. energy: 0.995
local terms energy: -343.357414
where:
bonds (distance) C4'-P energy: -69.744
bonds (distance) P-C4' energy: -73.605
flat angles C4'-P-C4' energy: -71.381
flat angles P-C4'-P energy: -44.283
tors. eta vs tors. theta energy: -84.344
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 251
Temperature: 1.000000
Total energy: -940.845353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.845353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.146625 (E_RNA)
where:
Base-Base interactions energy: -611.771
where: short stacking energy: -280.178
Base-Backbone interact. energy: -1.217
local terms energy: -328.159232
where:
bonds (distance) C4'-P energy: -73.605
bonds (distance) P-C4' energy: -60.278
flat angles C4'-P-C4' energy: -69.703
flat angles P-C4'-P energy: -38.248
tors. eta vs tors. theta energy: -86.326
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 251
Temperature: 1.050000
Total energy: -816.380633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.380633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.758060 (E_RNA)
where:
Base-Base interactions energy: -503.156
where: short stacking energy: -243.425
Base-Backbone interact. energy: -2.215
local terms energy: -311.387370
where:
bonds (distance) C4'-P energy: -57.110
bonds (distance) P-C4' energy: -65.340
flat angles C4'-P-C4' energy: -76.529
flat angles P-C4'-P energy: -47.050
tors. eta vs tors. theta energy: -65.358
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 251
Temperature: 1.100000
Total energy: -695.963920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.963920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.084109 (E_RNA)
where:
Base-Base interactions energy: -414.077
where: short stacking energy: -179.391
Base-Backbone interact. energy: -2.959
local terms energy: -279.048239
where:
bonds (distance) C4'-P energy: -63.443
bonds (distance) P-C4' energy: -64.379
flat angles C4'-P-C4' energy: -62.347
flat angles P-C4'-P energy: -48.187
tors. eta vs tors. theta energy: -40.692
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 251
Temperature: 1.150000
Total energy: -611.489112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.489112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.784740 (E_RNA)
where:
Base-Base interactions energy: -356.976
where: short stacking energy: -188.095
Base-Backbone interact. energy: 0.238
local terms energy: -255.046719
where:
bonds (distance) C4'-P energy: -52.154
bonds (distance) P-C4' energy: -65.785
flat angles C4'-P-C4' energy: -67.336
flat angles P-C4'-P energy: -35.817
tors. eta vs tors. theta energy: -33.954
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 251
Temperature: 1.200000
Total energy: -515.874047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.874047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.053970 (E_RNA)
where:
Base-Base interactions energy: -280.167
where: short stacking energy: -142.321
Base-Backbone interact. energy: -2.260
local terms energy: -233.626915
where:
bonds (distance) C4'-P energy: -46.289
bonds (distance) P-C4' energy: -68.754
flat angles C4'-P-C4' energy: -61.226
flat angles P-C4'-P energy: -42.883
tors. eta vs tors. theta energy: -14.474
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 251
Temperature: 1.250000
Total energy: -518.996312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.996312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.220461 (E_RNA)
where:
Base-Base interactions energy: -294.897
where: short stacking energy: -154.274
Base-Backbone interact. energy: -0.021
local terms energy: -224.302581
where:
bonds (distance) C4'-P energy: -55.460
bonds (distance) P-C4' energy: -60.660
flat angles C4'-P-C4' energy: -47.675
flat angles P-C4'-P energy: -38.799
tors. eta vs tors. theta energy: -21.708
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 251
Temperature: 1.300000
Total energy: -476.235064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.235064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.698724 (E_RNA)
where:
Base-Base interactions energy: -262.659
where: short stacking energy: -123.330
Base-Backbone interact. energy: -0.476
local terms energy: -213.563499
where:
bonds (distance) C4'-P energy: -43.702
bonds (distance) P-C4' energy: -60.871
flat angles C4'-P-C4' energy: -49.989
flat angles P-C4'-P energy: -38.955
tors. eta vs tors. theta energy: -20.048
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -439.018375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.018375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.458104 (E_RNA)
where:
Base-Base interactions energy: -213.934
where: short stacking energy: -100.051
Base-Backbone interact. energy: 1.823
local terms energy: -227.347028
where:
bonds (distance) C4'-P energy: -66.612
bonds (distance) P-C4' energy: -63.744
flat angles C4'-P-C4' energy: -63.810
flat angles P-C4'-P energy: -31.907
tors. eta vs tors. theta energy: -1.274
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -1066.016980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.016980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.367552 (E_RNA)
where:
Base-Base interactions energy: -696.082
where: short stacking energy: -316.057
Base-Backbone interact. energy: 0.006
local terms energy: -370.291531
where:
bonds (distance) C4'-P energy: -63.818
bonds (distance) P-C4' energy: -71.770
flat angles C4'-P-C4' energy: -78.457
flat angles P-C4'-P energy: -53.868
tors. eta vs tors. theta energy: -102.380
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 252
Temperature: 0.950000
Total energy: -1014.331471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.331471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.816439 (E_RNA)
where:
Base-Base interactions energy: -654.683
where: short stacking energy: -279.708
Base-Backbone interact. energy: -1.545
local terms energy: -358.588301
where:
bonds (distance) C4'-P energy: -71.665
bonds (distance) P-C4' energy: -65.311
flat angles C4'-P-C4' energy: -75.968
flat angles P-C4'-P energy: -56.934
tors. eta vs tors. theta energy: -88.710
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 252
Temperature: 1.000000
Total energy: -910.501550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.501550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.023317 (E_RNA)
where:
Base-Base interactions energy: -565.687
where: short stacking energy: -258.241
Base-Backbone interact. energy: -1.065
local terms energy: -344.271556
where:
bonds (distance) C4'-P energy: -74.438
bonds (distance) P-C4' energy: -75.546
flat angles C4'-P-C4' energy: -73.250
flat angles P-C4'-P energy: -44.767
tors. eta vs tors. theta energy: -76.271
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 252
Temperature: 1.050000
Total energy: -775.192244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.192244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.424108 (E_RNA)
where:
Base-Base interactions energy: -469.163
where: short stacking energy: -227.292
Base-Backbone interact. energy: 2.215
local terms energy: -308.476713
where:
bonds (distance) C4'-P energy: -71.207
bonds (distance) P-C4' energy: -58.481
flat angles C4'-P-C4' energy: -76.455
flat angles P-C4'-P energy: -43.646
tors. eta vs tors. theta energy: -58.687
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 252
Temperature: 1.100000
Total energy: -726.794515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.794515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.902374 (E_RNA)
where:
Base-Base interactions energy: -438.502
where: short stacking energy: -202.532
Base-Backbone interact. energy: 0.100
local terms energy: -288.500425
where:
bonds (distance) C4'-P energy: -56.262
bonds (distance) P-C4' energy: -64.602
flat angles C4'-P-C4' energy: -65.046
flat angles P-C4'-P energy: -47.740
tors. eta vs tors. theta energy: -54.850
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 252
Temperature: 1.150000
Total energy: -585.731378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.731378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.024130 (E_RNA)
where:
Base-Base interactions energy: -331.647
where: short stacking energy: -164.688
Base-Backbone interact. energy: 0.560
local terms energy: -254.936966
where:
bonds (distance) C4'-P energy: -66.434
bonds (distance) P-C4' energy: -66.728
flat angles C4'-P-C4' energy: -66.392
flat angles P-C4'-P energy: -32.405
tors. eta vs tors. theta energy: -22.978
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 252
Temperature: 1.200000
Total energy: -523.462237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.462237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.857697 (E_RNA)
where:
Base-Base interactions energy: -290.934
where: short stacking energy: -143.092
Base-Backbone interact. energy: -0.531
local terms energy: -232.392349
where:
bonds (distance) C4'-P energy: -50.867
bonds (distance) P-C4' energy: -62.515
flat angles C4'-P-C4' energy: -67.097
flat angles P-C4'-P energy: -36.449
tors. eta vs tors. theta energy: -15.464
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 252
Temperature: 1.250000
Total energy: -474.530051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.530051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.935898 (E_RNA)
where:
Base-Base interactions energy: -252.054
where: short stacking energy: -135.254
Base-Backbone interact. energy: -0.953
local terms energy: -221.928158
where:
bonds (distance) C4'-P energy: -58.230
bonds (distance) P-C4' energy: -54.200
flat angles C4'-P-C4' energy: -56.829
flat angles P-C4'-P energy: -24.091
tors. eta vs tors. theta energy: -28.577
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 252
Temperature: 1.300000
Total energy: -473.971460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.971460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.787838 (E_RNA)
where:
Base-Base interactions energy: -259.043
where: short stacking energy: -123.053
Base-Backbone interact. energy: 2.434
local terms energy: -218.178748
where:
bonds (distance) C4'-P energy: -62.262
bonds (distance) P-C4' energy: -55.965
flat angles C4'-P-C4' energy: -49.426
flat angles P-C4'-P energy: -37.065
tors. eta vs tors. theta energy: -13.460
Dist. restrs. and SS energy: 0.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -459.986172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.986172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.716516 (E_RNA)
where:
Base-Base interactions energy: -242.375
where: short stacking energy: -112.695
Base-Backbone interact. energy: -1.775
local terms energy: -220.566613
where:
bonds (distance) C4'-P energy: -70.695
bonds (distance) P-C4' energy: -50.628
flat angles C4'-P-C4' energy: -61.221
flat angles P-C4'-P energy: -33.131
tors. eta vs tors. theta energy: -4.891
Dist. restrs. and SS energy: 4.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -1062.161025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.161025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.200141 (E_RNA)
where:
Base-Base interactions energy: -697.461
where: short stacking energy: -327.322
Base-Backbone interact. energy: -0.963
local terms energy: -363.775898
where:
bonds (distance) C4'-P energy: -67.132
bonds (distance) P-C4' energy: -68.555
flat angles C4'-P-C4' energy: -76.901
flat angles P-C4'-P energy: -51.570
tors. eta vs tors. theta energy: -99.618
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 253
Temperature: 0.950000
Total energy: -1034.693586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.693586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.755981 (E_RNA)
where:
Base-Base interactions energy: -683.456
where: short stacking energy: -293.261
Base-Backbone interact. energy: 0.324
local terms energy: -352.624328
where:
bonds (distance) C4'-P energy: -64.465
bonds (distance) P-C4' energy: -72.274
flat angles C4'-P-C4' energy: -78.944
flat angles P-C4'-P energy: -43.577
tors. eta vs tors. theta energy: -93.364
Dist. restrs. and SS energy: 1.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 253
Temperature: 1.000000
Total energy: -897.678699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.678699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.199413 (E_RNA)
where:
Base-Base interactions energy: -546.699
where: short stacking energy: -251.987
Base-Backbone interact. energy: -2.161
local terms energy: -349.339274
where:
bonds (distance) C4'-P energy: -75.693
bonds (distance) P-C4' energy: -69.945
flat angles C4'-P-C4' energy: -74.802
flat angles P-C4'-P energy: -54.734
tors. eta vs tors. theta energy: -74.165
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 253
Temperature: 1.050000
Total energy: -727.574416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.574416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.658854 (E_RNA)
where:
Base-Base interactions energy: -445.763
where: short stacking energy: -197.999
Base-Backbone interact. energy: 0.812
local terms energy: -282.707326
where:
bonds (distance) C4'-P energy: -67.360
bonds (distance) P-C4' energy: -63.815
flat angles C4'-P-C4' energy: -71.078
flat angles P-C4'-P energy: -42.993
tors. eta vs tors. theta energy: -37.462
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 253
Temperature: 1.100000
Total energy: -717.324959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.324959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.682807 (E_RNA)
where:
Base-Base interactions energy: -429.788
where: short stacking energy: -194.229
Base-Backbone interact. energy: 0.011
local terms energy: -287.906167
where:
bonds (distance) C4'-P energy: -60.861
bonds (distance) P-C4' energy: -63.614
flat angles C4'-P-C4' energy: -71.406
flat angles P-C4'-P energy: -45.451
tors. eta vs tors. theta energy: -46.575
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 253
Temperature: 1.150000
Total energy: -543.696259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.696259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.094739 (E_RNA)
where:
Base-Base interactions energy: -307.221
where: short stacking energy: -158.486
Base-Backbone interact. energy: 0.562
local terms energy: -237.436532
where:
bonds (distance) C4'-P energy: -49.427
bonds (distance) P-C4' energy: -63.658
flat angles C4'-P-C4' energy: -65.891
flat angles P-C4'-P energy: -34.992
tors. eta vs tors. theta energy: -23.469
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 253
Temperature: 1.200000
Total energy: -573.499930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.499930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.544521 (E_RNA)
where:
Base-Base interactions energy: -314.606
where: short stacking energy: -156.617
Base-Backbone interact. energy: 0.124
local terms energy: -259.061610
where:
bonds (distance) C4'-P energy: -63.918
bonds (distance) P-C4' energy: -70.869
flat angles C4'-P-C4' energy: -57.073
flat angles P-C4'-P energy: -32.458
tors. eta vs tors. theta energy: -34.743
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 253
Temperature: 1.250000
Total energy: -481.761714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.761714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.063338 (E_RNA)
where:
Base-Base interactions energy: -256.901
where: short stacking energy: -120.829
Base-Backbone interact. energy: 0.862
local terms energy: -226.023970
where:
bonds (distance) C4'-P energy: -57.082
bonds (distance) P-C4' energy: -67.302
flat angles C4'-P-C4' energy: -57.989
flat angles P-C4'-P energy: -28.136
tors. eta vs tors. theta energy: -15.515
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 253
Temperature: 1.300000
Total energy: -455.085718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.085718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.360155 (E_RNA)
where:
Base-Base interactions energy: -230.324
where: short stacking energy: -119.534
Base-Backbone interact. energy: -0.221
local terms energy: -224.814615
where:
bonds (distance) C4'-P energy: -66.751
bonds (distance) P-C4' energy: -67.099
flat angles C4'-P-C4' energy: -48.113
flat angles P-C4'-P energy: -29.043
tors. eta vs tors. theta energy: -13.809
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -434.954699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.954699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.421199 (E_RNA)
where:
Base-Base interactions energy: -219.903
where: short stacking energy: -104.040
Base-Backbone interact. energy: 2.046
local terms energy: -217.564534
where:
bonds (distance) C4'-P energy: -55.081
bonds (distance) P-C4' energy: -68.968
flat angles C4'-P-C4' energy: -51.122
flat angles P-C4'-P energy: -31.356
tors. eta vs tors. theta energy: -11.038
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -1064.971792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.971792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.104194 (E_RNA)
where:
Base-Base interactions energy: -704.946
where: short stacking energy: -319.661
Base-Backbone interact. energy: -0.935
local terms energy: -359.222335
where:
bonds (distance) C4'-P energy: -65.371
bonds (distance) P-C4' energy: -70.102
flat angles C4'-P-C4' energy: -82.117
flat angles P-C4'-P energy: -53.430
tors. eta vs tors. theta energy: -88.201
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 254
Temperature: 0.950000
Total energy: -1021.212694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.212694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.827876 (E_RNA)
where:
Base-Base interactions energy: -667.653
where: short stacking energy: -277.828
Base-Backbone interact. energy: -2.122
local terms energy: -352.053289
where:
bonds (distance) C4'-P energy: -71.811
bonds (distance) P-C4' energy: -76.650
flat angles C4'-P-C4' energy: -74.999
flat angles P-C4'-P energy: -40.079
tors. eta vs tors. theta energy: -88.513
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 254
Temperature: 1.000000
Total energy: -960.870050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.870050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.214793 (E_RNA)
where:
Base-Base interactions energy: -639.247
where: short stacking energy: -288.218
Base-Backbone interact. energy: -1.260
local terms energy: -320.708354
where:
bonds (distance) C4'-P energy: -69.936
bonds (distance) P-C4' energy: -54.656
flat angles C4'-P-C4' energy: -69.605
flat angles P-C4'-P energy: -41.340
tors. eta vs tors. theta energy: -85.171
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 254
Temperature: 1.050000
Total energy: -729.802563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.802563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.599031 (E_RNA)
where:
Base-Base interactions energy: -424.926
where: short stacking energy: -187.323
Base-Backbone interact. energy: -1.462
local terms energy: -304.210921
where:
bonds (distance) C4'-P energy: -72.312
bonds (distance) P-C4' energy: -69.689
flat angles C4'-P-C4' energy: -60.303
flat angles P-C4'-P energy: -50.440
tors. eta vs tors. theta energy: -51.466
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 254
Temperature: 1.100000
Total energy: -726.893560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.893560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.379586 (E_RNA)
where:
Base-Base interactions energy: -436.445
where: short stacking energy: -183.912
Base-Backbone interact. energy: -1.364
local terms energy: -289.570275
where:
bonds (distance) C4'-P energy: -65.546
bonds (distance) P-C4' energy: -67.189
flat angles C4'-P-C4' energy: -66.870
flat angles P-C4'-P energy: -43.469
tors. eta vs tors. theta energy: -46.496
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 254
Temperature: 1.150000
Total energy: -525.769577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.769577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.224627 (E_RNA)
where:
Base-Base interactions energy: -264.103
where: short stacking energy: -128.964
Base-Backbone interact. energy: 0.101
local terms energy: -262.222161
where:
bonds (distance) C4'-P energy: -76.379
bonds (distance) P-C4' energy: -63.316
flat angles C4'-P-C4' energy: -61.142
flat angles P-C4'-P energy: -36.422
tors. eta vs tors. theta energy: -24.964
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 254
Temperature: 1.200000
Total energy: -506.379512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.379512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.165428 (E_RNA)
where:
Base-Base interactions energy: -291.969
where: short stacking energy: -125.467
Base-Backbone interact. energy: 3.767
local terms energy: -218.963867
where:
bonds (distance) C4'-P energy: -57.452
bonds (distance) P-C4' energy: -67.453
flat angles C4'-P-C4' energy: -48.019
flat angles P-C4'-P energy: -41.173
tors. eta vs tors. theta energy: -4.867
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 254
Temperature: 1.250000
Total energy: -465.266300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.266300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.610386 (E_RNA)
where:
Base-Base interactions energy: -235.603
where: short stacking energy: -124.399
Base-Backbone interact. energy: 2.939
local terms energy: -232.946037
where:
bonds (distance) C4'-P energy: -72.562
bonds (distance) P-C4' energy: -69.592
flat angles C4'-P-C4' energy: -42.098
flat angles P-C4'-P energy: -22.338
tors. eta vs tors. theta energy: -26.356
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 254
Temperature: 1.300000
Total energy: -504.624447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.624447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.911631 (E_RNA)
where:
Base-Base interactions energy: -277.254
where: short stacking energy: -141.095
Base-Backbone interact. energy: -0.633
local terms energy: -227.025131
where:
bonds (distance) C4'-P energy: -63.841
bonds (distance) P-C4' energy: -57.634
flat angles C4'-P-C4' energy: -51.610
flat angles P-C4'-P energy: -40.478
tors. eta vs tors. theta energy: -13.462
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -435.456643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.456643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.570953 (E_RNA)
where:
Base-Base interactions energy: -229.435
where: short stacking energy: -117.772
Base-Backbone interact. energy: 1.319
local terms energy: -208.455261
where:
bonds (distance) C4'-P energy: -46.687
bonds (distance) P-C4' energy: -58.268
flat angles C4'-P-C4' energy: -66.477
flat angles P-C4'-P energy: -31.702
tors. eta vs tors. theta energy: -5.321
Dist. restrs. and SS energy: 1.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -1041.712973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.712973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.886514 (E_RNA)
where:
Base-Base interactions energy: -685.121
where: short stacking energy: -305.315
Base-Backbone interact. energy: -1.357
local terms energy: -355.408893
where:
bonds (distance) C4'-P energy: -65.401
bonds (distance) P-C4' energy: -72.073
flat angles C4'-P-C4' energy: -70.535
flat angles P-C4'-P energy: -54.741
tors. eta vs tors. theta energy: -92.658
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 255
Temperature: 0.950000
Total energy: -1013.421624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.421624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.054291 (E_RNA)
where:
Base-Base interactions energy: -689.250
where: short stacking energy: -277.013
Base-Backbone interact. energy: -0.739
local terms energy: -324.065200
where:
bonds (distance) C4'-P energy: -55.310
bonds (distance) P-C4' energy: -75.157
flat angles C4'-P-C4' energy: -77.145
flat angles P-C4'-P energy: -34.917
tors. eta vs tors. theta energy: -81.535
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 255
Temperature: 1.000000
Total energy: -970.371381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.371381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.417302 (E_RNA)
where:
Base-Base interactions energy: -651.431
where: short stacking energy: -273.321
Base-Backbone interact. energy: -2.454
local terms energy: -316.531804
where:
bonds (distance) C4'-P energy: -65.428
bonds (distance) P-C4' energy: -58.433
flat angles C4'-P-C4' energy: -70.493
flat angles P-C4'-P energy: -42.973
tors. eta vs tors. theta energy: -79.204
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 255
Temperature: 1.050000
Total energy: -818.547961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.547961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.000446 (E_RNA)
where:
Base-Base interactions energy: -500.515
where: short stacking energy: -248.458
Base-Backbone interact. energy: -2.104
local terms energy: -316.381821
where:
bonds (distance) C4'-P energy: -64.603
bonds (distance) P-C4' energy: -59.773
flat angles C4'-P-C4' energy: -76.972
flat angles P-C4'-P energy: -44.993
tors. eta vs tors. theta energy: -70.040
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 255
Temperature: 1.100000
Total energy: -694.929860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.929860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.308204 (E_RNA)
where:
Base-Base interactions energy: -428.416
where: short stacking energy: -211.200
Base-Backbone interact. energy: -1.344
local terms energy: -265.547923
where:
bonds (distance) C4'-P energy: -59.033
bonds (distance) P-C4' energy: -60.112
flat angles C4'-P-C4' energy: -65.536
flat angles P-C4'-P energy: -38.154
tors. eta vs tors. theta energy: -42.713
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 255
Temperature: 1.150000
Total energy: -567.070052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.070052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.384829 (E_RNA)
where:
Base-Base interactions energy: -310.455
where: short stacking energy: -139.228
Base-Backbone interact. energy: -0.748
local terms energy: -256.181559
where:
bonds (distance) C4'-P energy: -61.685
bonds (distance) P-C4' energy: -61.597
flat angles C4'-P-C4' energy: -69.081
flat angles P-C4'-P energy: -32.294
tors. eta vs tors. theta energy: -31.525
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 255
Temperature: 1.200000
Total energy: -531.592195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.592195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.100623 (E_RNA)
where:
Base-Base interactions energy: -276.278
where: short stacking energy: -141.642
Base-Backbone interact. energy: 1.342
local terms energy: -257.164743
where:
bonds (distance) C4'-P energy: -64.758
bonds (distance) P-C4' energy: -71.739
flat angles C4'-P-C4' energy: -52.570
flat angles P-C4'-P energy: -39.169
tors. eta vs tors. theta energy: -28.929
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 255
Temperature: 1.250000
Total energy: -503.872344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.872344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.232691 (E_RNA)
where:
Base-Base interactions energy: -281.282
where: short stacking energy: -135.004
Base-Backbone interact. energy: -0.623
local terms energy: -222.327862
where:
bonds (distance) C4'-P energy: -55.745
bonds (distance) P-C4' energy: -63.181
flat angles C4'-P-C4' energy: -55.422
flat angles P-C4'-P energy: -31.859
tors. eta vs tors. theta energy: -16.121
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 255
Temperature: 1.300000
Total energy: -460.423720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.423720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.876228 (E_RNA)
where:
Base-Base interactions energy: -257.141
where: short stacking energy: -113.387
Base-Backbone interact. energy: 1.658
local terms energy: -205.393842
where:
bonds (distance) C4'-P energy: -53.699
bonds (distance) P-C4' energy: -54.841
flat angles C4'-P-C4' energy: -48.093
flat angles P-C4'-P energy: -29.078
tors. eta vs tors. theta energy: -19.683
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -423.137475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.137475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.844304 (E_RNA)
where:
Base-Base interactions energy: -217.384
where: short stacking energy: -107.857
Base-Backbone interact. energy: 1.326
local terms energy: -207.786192
where:
bonds (distance) C4'-P energy: -58.962
bonds (distance) P-C4' energy: -53.991
flat angles C4'-P-C4' energy: -55.195
flat angles P-C4'-P energy: -28.113
tors. eta vs tors. theta energy: -11.525
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -1074.751848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.751848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.877969 (E_RNA)
where:
Base-Base interactions energy: -725.355
where: short stacking energy: -296.302
Base-Backbone interact. energy: -2.068
local terms energy: -347.455876
where:
bonds (distance) C4'-P energy: -65.532
bonds (distance) P-C4' energy: -79.824
flat angles C4'-P-C4' energy: -85.735
flat angles P-C4'-P energy: -30.571
tors. eta vs tors. theta energy: -85.794
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 256
Temperature: 0.950000
Total energy: -1025.545922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.545922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.947925 (E_RNA)
where:
Base-Base interactions energy: -674.862
where: short stacking energy: -309.212
Base-Backbone interact. energy: -1.426
local terms energy: -349.659912
where:
bonds (distance) C4'-P energy: -61.596
bonds (distance) P-C4' energy: -75.864
flat angles C4'-P-C4' energy: -74.090
flat angles P-C4'-P energy: -39.779
tors. eta vs tors. theta energy: -98.331
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 256
Temperature: 1.000000
Total energy: -969.163026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.163026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.237450 (E_RNA)
where:
Base-Base interactions energy: -638.452
where: short stacking energy: -272.824
Base-Backbone interact. energy: -2.620
local terms energy: -328.165515
where:
bonds (distance) C4'-P energy: -63.861
bonds (distance) P-C4' energy: -75.208
flat angles C4'-P-C4' energy: -71.234
flat angles P-C4'-P energy: -45.678
tors. eta vs tors. theta energy: -72.184
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 256
Temperature: 1.050000
Total energy: -800.196191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.196191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.357255 (E_RNA)
where:
Base-Base interactions energy: -481.446
where: short stacking energy: -217.519
Base-Backbone interact. energy: -1.026
local terms energy: -317.885353
where:
bonds (distance) C4'-P energy: -70.206
bonds (distance) P-C4' energy: -71.417
flat angles C4'-P-C4' energy: -70.915
flat angles P-C4'-P energy: -39.469
tors. eta vs tors. theta energy: -65.877
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 256
Temperature: 1.100000
Total energy: -717.104440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.104440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.596780 (E_RNA)
where:
Base-Base interactions energy: -427.538
where: short stacking energy: -196.494
Base-Backbone interact. energy: -0.209
local terms energy: -289.849995
where:
bonds (distance) C4'-P energy: -58.972
bonds (distance) P-C4' energy: -68.821
flat angles C4'-P-C4' energy: -66.279
flat angles P-C4'-P energy: -47.997
tors. eta vs tors. theta energy: -47.781
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 256
Temperature: 1.150000
Total energy: -583.814211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.814211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.208306 (E_RNA)
where:
Base-Base interactions energy: -334.387
where: short stacking energy: -152.228
Base-Backbone interact. energy: -0.531
local terms energy: -249.289897
where:
bonds (distance) C4'-P energy: -51.335
bonds (distance) P-C4' energy: -68.992
flat angles C4'-P-C4' energy: -55.643
flat angles P-C4'-P energy: -43.042
tors. eta vs tors. theta energy: -30.277
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 256
Temperature: 1.200000
Total energy: -520.170915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.170915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.554315 (E_RNA)
where:
Base-Base interactions energy: -285.973
where: short stacking energy: -150.978
Base-Backbone interact. energy: -1.042
local terms energy: -233.539803
where:
bonds (distance) C4'-P energy: -61.522
bonds (distance) P-C4' energy: -60.401
flat angles C4'-P-C4' energy: -54.005
flat angles P-C4'-P energy: -40.103
tors. eta vs tors. theta energy: -17.509
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 256
Temperature: 1.250000
Total energy: -473.847571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.847571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.230223 (E_RNA)
where:
Base-Base interactions energy: -261.182
where: short stacking energy: -127.778
Base-Backbone interact. energy: 1.986
local terms energy: -215.033777
where:
bonds (distance) C4'-P energy: -63.533
bonds (distance) P-C4' energy: -61.885
flat angles C4'-P-C4' energy: -45.953
flat angles P-C4'-P energy: -33.180
tors. eta vs tors. theta energy: -10.482
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 256
Temperature: 1.300000
Total energy: -464.782890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.782890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.952405 (E_RNA)
where:
Base-Base interactions energy: -246.959
where: short stacking energy: -121.158
Base-Backbone interact. energy: -0.984
local terms energy: -217.009808
where:
bonds (distance) C4'-P energy: -65.186
bonds (distance) P-C4' energy: -67.070
flat angles C4'-P-C4' energy: -45.913
flat angles P-C4'-P energy: -34.084
tors. eta vs tors. theta energy: -4.757
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -437.481472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.481472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.830700 (E_RNA)
where:
Base-Base interactions energy: -231.899
where: short stacking energy: -103.244
Base-Backbone interact. energy: -2.328
local terms energy: -203.603732
where:
bonds (distance) C4'-P energy: -57.421
bonds (distance) P-C4' energy: -63.270
flat angles C4'-P-C4' energy: -55.930
flat angles P-C4'-P energy: -29.243
tors. eta vs tors. theta energy: 2.260
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -1059.735924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.735924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.430199 (E_RNA)
where:
Base-Base interactions energy: -713.871
where: short stacking energy: -315.084
Base-Backbone interact. energy: -0.879
local terms energy: -345.680859
where:
bonds (distance) C4'-P energy: -69.254
bonds (distance) P-C4' energy: -65.075
flat angles C4'-P-C4' energy: -78.803
flat angles P-C4'-P energy: -40.439
tors. eta vs tors. theta energy: -92.110
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 257
Temperature: 0.950000
Total energy: -979.047140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.047140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.414416 (E_RNA)
where:
Base-Base interactions energy: -641.142
where: short stacking energy: -278.024
Base-Backbone interact. energy: -1.603
local terms energy: -336.668922
where:
bonds (distance) C4'-P energy: -63.430
bonds (distance) P-C4' energy: -69.682
flat angles C4'-P-C4' energy: -61.997
flat angles P-C4'-P energy: -45.290
tors. eta vs tors. theta energy: -96.270
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 257
Temperature: 1.000000
Total energy: -960.467202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.467202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.791097 (E_RNA)
where:
Base-Base interactions energy: -633.250
where: short stacking energy: -265.566
Base-Backbone interact. energy: -0.344
local terms energy: -327.197332
where:
bonds (distance) C4'-P energy: -67.816
bonds (distance) P-C4' energy: -72.716
flat angles C4'-P-C4' energy: -67.515
flat angles P-C4'-P energy: -41.987
tors. eta vs tors. theta energy: -77.165
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 257
Temperature: 1.050000
Total energy: -834.932455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.932455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.074623 (E_RNA)
where:
Base-Base interactions energy: -527.434
where: short stacking energy: -250.446
Base-Backbone interact. energy: -1.455
local terms energy: -306.186193
where:
bonds (distance) C4'-P energy: -54.818
bonds (distance) P-C4' energy: -65.059
flat angles C4'-P-C4' energy: -66.277
flat angles P-C4'-P energy: -47.616
tors. eta vs tors. theta energy: -72.416
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 257
Temperature: 1.100000
Total energy: -707.821731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.821731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.394183 (E_RNA)
where:
Base-Base interactions energy: -422.267
where: short stacking energy: -215.141
Base-Backbone interact. energy: 0.803
local terms energy: -286.929980
where:
bonds (distance) C4'-P energy: -59.550
bonds (distance) P-C4' energy: -69.807
flat angles C4'-P-C4' energy: -66.805
flat angles P-C4'-P energy: -33.899
tors. eta vs tors. theta energy: -56.868
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 257
Temperature: 1.150000
Total energy: -567.705020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.705020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.957087 (E_RNA)
where:
Base-Base interactions energy: -296.962
where: short stacking energy: -161.873
Base-Backbone interact. energy: -1.230
local terms energy: -270.765125
where:
bonds (distance) C4'-P energy: -68.150
bonds (distance) P-C4' energy: -59.975
flat angles C4'-P-C4' energy: -62.118
flat angles P-C4'-P energy: -45.742
tors. eta vs tors. theta energy: -34.781
Dist. restrs. and SS energy: 1.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 257
Temperature: 1.200000
Total energy: -567.851658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.851658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.872971 (E_RNA)
where:
Base-Base interactions energy: -314.367
where: short stacking energy: -153.042
Base-Backbone interact. energy: 0.616
local terms energy: -254.122604
where:
bonds (distance) C4'-P energy: -59.837
bonds (distance) P-C4' energy: -61.027
flat angles C4'-P-C4' energy: -57.348
flat angles P-C4'-P energy: -46.215
tors. eta vs tors. theta energy: -29.695
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 257
Temperature: 1.250000
Total energy: -508.719933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.719933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.167961 (E_RNA)
where:
Base-Base interactions energy: -265.250
where: short stacking energy: -112.699
Base-Backbone interact. energy: -1.471
local terms energy: -242.446621
where:
bonds (distance) C4'-P energy: -58.645
bonds (distance) P-C4' energy: -63.168
flat angles C4'-P-C4' energy: -55.917
flat angles P-C4'-P energy: -50.057
tors. eta vs tors. theta energy: -14.659
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 257
Temperature: 1.300000
Total energy: -455.403941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.403941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.538958 (E_RNA)
where:
Base-Base interactions energy: -256.681
where: short stacking energy: -117.132
Base-Backbone interact. energy: 0.987
local terms energy: -199.844298
where:
bonds (distance) C4'-P energy: -63.481
bonds (distance) P-C4' energy: -54.748
flat angles C4'-P-C4' energy: -40.253
flat angles P-C4'-P energy: -37.502
tors. eta vs tors. theta energy: -3.860
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -450.222507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.222507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.448526 (E_RNA)
where:
Base-Base interactions energy: -242.145
where: short stacking energy: -106.423
Base-Backbone interact. energy: -0.810
local terms energy: -207.493943
where:
bonds (distance) C4'-P energy: -51.179
bonds (distance) P-C4' energy: -56.997
flat angles C4'-P-C4' energy: -62.673
flat angles P-C4'-P energy: -34.780
tors. eta vs tors. theta energy: -1.865
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -1057.333195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.333195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.813999 (E_RNA)
where:
Base-Base interactions energy: -716.732
where: short stacking energy: -304.572
Base-Backbone interact. energy: -1.918
local terms energy: -339.163398
where:
bonds (distance) C4'-P energy: -73.282
bonds (distance) P-C4' energy: -59.430
flat angles C4'-P-C4' energy: -76.284
flat angles P-C4'-P energy: -47.827
tors. eta vs tors. theta energy: -82.342
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 258
Temperature: 0.950000
Total energy: -990.156537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.156537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.207829 (E_RNA)
where:
Base-Base interactions energy: -655.920
where: short stacking energy: -289.667
Base-Backbone interact. energy: -2.346
local terms energy: -331.941535
where:
bonds (distance) C4'-P energy: -56.908
bonds (distance) P-C4' energy: -65.069
flat angles C4'-P-C4' energy: -77.180
flat angles P-C4'-P energy: -42.328
tors. eta vs tors. theta energy: -90.457
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 258
Temperature: 1.000000
Total energy: -968.380208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.380208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.732067 (E_RNA)
where:
Base-Base interactions energy: -647.257
where: short stacking energy: -269.541
Base-Backbone interact. energy: -0.925
local terms energy: -320.550480
where:
bonds (distance) C4'-P energy: -60.176
bonds (distance) P-C4' energy: -63.369
flat angles C4'-P-C4' energy: -70.397
flat angles P-C4'-P energy: -47.688
tors. eta vs tors. theta energy: -78.920
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 258
Temperature: 1.050000
Total energy: -804.783884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.783884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.455351 (E_RNA)
where:
Base-Base interactions energy: -505.933
where: short stacking energy: -243.715
Base-Backbone interact. energy: -0.134
local terms energy: -299.388332
where:
bonds (distance) C4'-P energy: -51.867
bonds (distance) P-C4' energy: -60.059
flat angles C4'-P-C4' energy: -72.261
flat angles P-C4'-P energy: -39.023
tors. eta vs tors. theta energy: -76.177
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 258
Temperature: 1.100000
Total energy: -710.410961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.410961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.462380 (E_RNA)
where:
Base-Base interactions energy: -452.530
where: short stacking energy: -205.675
Base-Backbone interact. energy: 0.796
local terms energy: -258.728004
where:
bonds (distance) C4'-P energy: -57.026
bonds (distance) P-C4' energy: -54.784
flat angles C4'-P-C4' energy: -59.467
flat angles P-C4'-P energy: -46.187
tors. eta vs tors. theta energy: -41.264
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 258
Temperature: 1.150000
Total energy: -574.317382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.317382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.858100 (E_RNA)
where:
Base-Base interactions energy: -336.876
where: short stacking energy: -162.496
Base-Backbone interact. energy: -1.232
local terms energy: -236.750763
where:
bonds (distance) C4'-P energy: -68.203
bonds (distance) P-C4' energy: -59.149
flat angles C4'-P-C4' energy: -48.663
flat angles P-C4'-P energy: -45.020
tors. eta vs tors. theta energy: -15.716
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 258
Temperature: 1.200000
Total energy: -571.895725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.895725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.080953 (E_RNA)
where:
Base-Base interactions energy: -319.289
where: short stacking energy: -151.413
Base-Backbone interact. energy: -2.763
local terms energy: -250.028609
where:
bonds (distance) C4'-P energy: -55.905
bonds (distance) P-C4' energy: -70.231
flat angles C4'-P-C4' energy: -61.307
flat angles P-C4'-P energy: -39.797
tors. eta vs tors. theta energy: -22.789
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 258
Temperature: 1.250000
Total energy: -486.094329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.094329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.221682 (E_RNA)
where:
Base-Base interactions energy: -274.236
where: short stacking energy: -132.316
Base-Backbone interact. energy: -0.248
local terms energy: -211.737687
where:
bonds (distance) C4'-P energy: -54.921
bonds (distance) P-C4' energy: -56.649
flat angles C4'-P-C4' energy: -50.911
flat angles P-C4'-P energy: -31.834
tors. eta vs tors. theta energy: -17.423
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 258
Temperature: 1.300000
Total energy: -490.544471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.544471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.068226 (E_RNA)
where:
Base-Base interactions energy: -259.959
where: short stacking energy: -132.058
Base-Backbone interact. energy: -0.021
local terms energy: -231.088576
where:
bonds (distance) C4'-P energy: -57.203
bonds (distance) P-C4' energy: -67.489
flat angles C4'-P-C4' energy: -63.889
flat angles P-C4'-P energy: -23.489
tors. eta vs tors. theta energy: -19.019
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -411.800143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.800143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.289494 (E_RNA)
where:
Base-Base interactions energy: -210.665
where: short stacking energy: -99.143
Base-Backbone interact. energy: -2.035
local terms energy: -199.589235
where:
bonds (distance) C4'-P energy: -52.650
bonds (distance) P-C4' energy: -62.949
flat angles C4'-P-C4' energy: -47.329
flat angles P-C4'-P energy: -29.712
tors. eta vs tors. theta energy: -6.950
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -1080.425540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.425540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.509348 (E_RNA)
where:
Base-Base interactions energy: -719.248
where: short stacking energy: -322.985
Base-Backbone interact. energy: -1.977
local terms energy: -359.284406
where:
bonds (distance) C4'-P energy: -74.314
bonds (distance) P-C4' energy: -62.711
flat angles C4'-P-C4' energy: -76.272
flat angles P-C4'-P energy: -51.978
tors. eta vs tors. theta energy: -94.008
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 259
Temperature: 0.950000
Total energy: -973.369999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.369999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.716236 (E_RNA)
where:
Base-Base interactions energy: -629.729
where: short stacking energy: -279.482
Base-Backbone interact. energy: -0.453
local terms energy: -343.534184
where:
bonds (distance) C4'-P energy: -67.592
bonds (distance) P-C4' energy: -60.839
flat angles C4'-P-C4' energy: -74.390
flat angles P-C4'-P energy: -43.951
tors. eta vs tors. theta energy: -96.762
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 259
Temperature: 1.000000
Total energy: -962.394678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.394678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.709837 (E_RNA)
where:
Base-Base interactions energy: -625.506
where: short stacking energy: -279.316
Base-Backbone interact. energy: -1.310
local terms energy: -335.893381
where:
bonds (distance) C4'-P energy: -61.138
bonds (distance) P-C4' energy: -71.537
flat angles C4'-P-C4' energy: -74.832
flat angles P-C4'-P energy: -53.266
tors. eta vs tors. theta energy: -75.120
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 259
Temperature: 1.050000
Total energy: -829.788140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.788140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.324395 (E_RNA)
where:
Base-Base interactions energy: -504.364
where: short stacking energy: -245.355
Base-Backbone interact. energy: -1.326
local terms energy: -324.634484
where:
bonds (distance) C4'-P energy: -70.047
bonds (distance) P-C4' energy: -70.406
flat angles C4'-P-C4' energy: -73.001
flat angles P-C4'-P energy: -42.318
tors. eta vs tors. theta energy: -68.863
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 259
Temperature: 1.100000
Total energy: -725.827125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.827125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.889283 (E_RNA)
where:
Base-Base interactions energy: -447.910
where: short stacking energy: -215.734
Base-Backbone interact. energy: -1.795
local terms energy: -276.184052
where:
bonds (distance) C4'-P energy: -51.314
bonds (distance) P-C4' energy: -68.144
flat angles C4'-P-C4' energy: -68.417
flat angles P-C4'-P energy: -30.880
tors. eta vs tors. theta energy: -57.430
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 259
Temperature: 1.150000
Total energy: -593.224187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.224187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.337602 (E_RNA)
where:
Base-Base interactions energy: -322.084
where: short stacking energy: -148.638
Base-Backbone interact. energy: -1.731
local terms energy: -269.522700
where:
bonds (distance) C4'-P energy: -61.771
bonds (distance) P-C4' energy: -82.185
flat angles C4'-P-C4' energy: -59.661
flat angles P-C4'-P energy: -46.468
tors. eta vs tors. theta energy: -19.439
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 259
Temperature: 1.200000
Total energy: -578.483479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.483479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.691129 (E_RNA)
where:
Base-Base interactions energy: -356.488
where: short stacking energy: -183.742
Base-Backbone interact. energy: 2.147
local terms energy: -224.349876
where:
bonds (distance) C4'-P energy: -55.896
bonds (distance) P-C4' energy: -70.251
flat angles C4'-P-C4' energy: -48.028
flat angles P-C4'-P energy: -27.105
tors. eta vs tors. theta energy: -23.071
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 259
Temperature: 1.250000
Total energy: -494.060262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.060262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.184849 (E_RNA)
where:
Base-Base interactions energy: -276.430
where: short stacking energy: -138.374
Base-Backbone interact. energy: -0.659
local terms energy: -217.095966
where:
bonds (distance) C4'-P energy: -43.834
bonds (distance) P-C4' energy: -67.084
flat angles C4'-P-C4' energy: -47.349
flat angles P-C4'-P energy: -41.813
tors. eta vs tors. theta energy: -17.017
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 259
Temperature: 1.300000
Total energy: -493.994738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.994738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.696566 (E_RNA)
where:
Base-Base interactions energy: -264.313
where: short stacking energy: -138.636
Base-Backbone interact. energy: 6.259
local terms energy: -236.642340
where:
bonds (distance) C4'-P energy: -67.642
bonds (distance) P-C4' energy: -60.307
flat angles C4'-P-C4' energy: -46.195
flat angles P-C4'-P energy: -43.514
tors. eta vs tors. theta energy: -18.985
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -422.111432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.111432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.011639 (E_RNA)
where:
Base-Base interactions energy: -218.162
where: short stacking energy: -112.941
Base-Backbone interact. energy: 0.572
local terms energy: -205.421482
where:
bonds (distance) C4'-P energy: -52.524
bonds (distance) P-C4' energy: -57.635
flat angles C4'-P-C4' energy: -47.656
flat angles P-C4'-P energy: -39.091
tors. eta vs tors. theta energy: -8.515
Dist. restrs. and SS energy: 0.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -1054.321643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.321643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.665510 (E_RNA)
where:
Base-Base interactions energy: -709.366
where: short stacking energy: -303.877
Base-Backbone interact. energy: -2.265
local terms energy: -343.034955
where:
bonds (distance) C4'-P energy: -67.352
bonds (distance) P-C4' energy: -71.355
flat angles C4'-P-C4' energy: -74.847
flat angles P-C4'-P energy: -49.766
tors. eta vs tors. theta energy: -79.714
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 260
Temperature: 0.950000
Total energy: -1024.270928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.270928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.624494 (E_RNA)
where:
Base-Base interactions energy: -676.513
where: short stacking energy: -324.059
Base-Backbone interact. energy: -0.883
local terms energy: -347.227786
where:
bonds (distance) C4'-P energy: -63.333
bonds (distance) P-C4' energy: -61.417
flat angles C4'-P-C4' energy: -67.707
flat angles P-C4'-P energy: -54.512
tors. eta vs tors. theta energy: -100.259
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 260
Temperature: 1.000000
Total energy: -925.150120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.150120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.328072 (E_RNA)
where:
Base-Base interactions energy: -625.862
where: short stacking energy: -268.672
Base-Backbone interact. energy: -1.896
local terms energy: -297.569464
where:
bonds (distance) C4'-P energy: -61.438
bonds (distance) P-C4' energy: -54.334
flat angles C4'-P-C4' energy: -69.786
flat angles P-C4'-P energy: -33.121
tors. eta vs tors. theta energy: -78.890
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 260
Temperature: 1.050000
Total energy: -819.051445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.051445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.334528 (E_RNA)
where:
Base-Base interactions energy: -506.061
where: short stacking energy: -235.267
Base-Backbone interact. energy: -0.220
local terms energy: -313.052681
where:
bonds (distance) C4'-P energy: -71.460
bonds (distance) P-C4' energy: -57.035
flat angles C4'-P-C4' energy: -70.274
flat angles P-C4'-P energy: -41.804
tors. eta vs tors. theta energy: -72.480
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 260
Temperature: 1.100000
Total energy: -746.892127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.892127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.166450 (E_RNA)
where:
Base-Base interactions energy: -463.139
where: short stacking energy: -213.111
Base-Backbone interact. energy: -2.186
local terms energy: -281.841248
where:
bonds (distance) C4'-P energy: -57.939
bonds (distance) P-C4' energy: -63.938
flat angles C4'-P-C4' energy: -64.775
flat angles P-C4'-P energy: -45.334
tors. eta vs tors. theta energy: -49.854
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 260
Temperature: 1.150000
Total energy: -641.184175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.184175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.350569 (E_RNA)
where:
Base-Base interactions energy: -377.518
where: short stacking energy: -179.380
Base-Backbone interact. energy: -0.312
local terms energy: -263.520382
where:
bonds (distance) C4'-P energy: -63.008
bonds (distance) P-C4' energy: -61.663
flat angles C4'-P-C4' energy: -63.136
flat angles P-C4'-P energy: -35.260
tors. eta vs tors. theta energy: -40.453
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 260
Temperature: 1.200000
Total energy: -555.197261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.197261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.572040 (E_RNA)
where:
Base-Base interactions energy: -302.554
where: short stacking energy: -160.441
Base-Backbone interact. energy: 3.176
local terms energy: -256.194264
where:
bonds (distance) C4'-P energy: -57.943
bonds (distance) P-C4' energy: -68.044
flat angles C4'-P-C4' energy: -63.772
flat angles P-C4'-P energy: -38.760
tors. eta vs tors. theta energy: -27.676
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 260
Temperature: 1.250000
Total energy: -500.634726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.634726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.575112 (E_RNA)
where:
Base-Base interactions energy: -252.192
where: short stacking energy: -170.041
Base-Backbone interact. energy: 2.977
local terms energy: -255.359632
where:
bonds (distance) C4'-P energy: -58.666
bonds (distance) P-C4' energy: -52.265
flat angles C4'-P-C4' energy: -67.650
flat angles P-C4'-P energy: -43.253
tors. eta vs tors. theta energy: -33.526
Dist. restrs. and SS energy: 3.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 260
Temperature: 1.300000
Total energy: -487.253534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.253534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.535770 (E_RNA)
where:
Base-Base interactions energy: -272.029
where: short stacking energy: -126.430
Base-Backbone interact. energy: 4.512
local terms energy: -220.019043
where:
bonds (distance) C4'-P energy: -50.325
bonds (distance) P-C4' energy: -64.513
flat angles C4'-P-C4' energy: -63.565
flat angles P-C4'-P energy: -26.568
tors. eta vs tors. theta energy: -15.049
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -454.548938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.548938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.354243 (E_RNA)
where:
Base-Base interactions energy: -254.011
where: short stacking energy: -124.752
Base-Backbone interact. energy: 2.811
local terms energy: -204.154708
where:
bonds (distance) C4'-P energy: -46.674
bonds (distance) P-C4' energy: -54.690
flat angles C4'-P-C4' energy: -65.495
flat angles P-C4'-P energy: -24.602
tors. eta vs tors. theta energy: -12.694
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -1052.113100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.113100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.394385 (E_RNA)
where:
Base-Base interactions energy: -687.711
where: short stacking energy: -268.914
Base-Backbone interact. energy: -1.609
local terms energy: -363.075345
where:
bonds (distance) C4'-P energy: -76.612
bonds (distance) P-C4' energy: -72.992
flat angles C4'-P-C4' energy: -79.114
flat angles P-C4'-P energy: -49.446
tors. eta vs tors. theta energy: -84.911
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 261
Temperature: 0.950000
Total energy: -1012.113627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.113627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.552765 (E_RNA)
where:
Base-Base interactions energy: -650.964
where: short stacking energy: -304.071
Base-Backbone interact. energy: -1.308
local terms energy: -360.280126
where:
bonds (distance) C4'-P energy: -61.576
bonds (distance) P-C4' energy: -72.909
flat angles C4'-P-C4' energy: -70.935
flat angles P-C4'-P energy: -51.199
tors. eta vs tors. theta energy: -103.662
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 261
Temperature: 1.000000
Total energy: -846.562929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.562929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.802104 (E_RNA)
where:
Base-Base interactions energy: -506.311
where: short stacking energy: -235.438
Base-Backbone interact. energy: 0.153
local terms energy: -340.644635
where:
bonds (distance) C4'-P energy: -67.992
bonds (distance) P-C4' energy: -76.161
flat angles C4'-P-C4' energy: -73.763
flat angles P-C4'-P energy: -55.609
tors. eta vs tors. theta energy: -67.118
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 261
Temperature: 1.050000
Total energy: -805.262998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.262998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.334275 (E_RNA)
where:
Base-Base interactions energy: -512.115
where: short stacking energy: -239.848
Base-Backbone interact. energy: 0.867
local terms energy: -294.086490
where:
bonds (distance) C4'-P energy: -62.271
bonds (distance) P-C4' energy: -54.659
flat angles C4'-P-C4' energy: -70.518
flat angles P-C4'-P energy: -30.993
tors. eta vs tors. theta energy: -75.645
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 261
Temperature: 1.100000
Total energy: -741.200219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.200219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.366560 (E_RNA)
where:
Base-Base interactions energy: -461.433
where: short stacking energy: -220.790
Base-Backbone interact. energy: -1.042
local terms energy: -278.891529
where:
bonds (distance) C4'-P energy: -58.067
bonds (distance) P-C4' energy: -66.183
flat angles C4'-P-C4' energy: -57.013
flat angles P-C4'-P energy: -43.258
tors. eta vs tors. theta energy: -54.369
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 261
Temperature: 1.150000
Total energy: -656.213748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.213748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.320495 (E_RNA)
where:
Base-Base interactions energy: -397.616
where: short stacking energy: -190.777
Base-Backbone interact. energy: -0.376
local terms energy: -258.328319
where:
bonds (distance) C4'-P energy: -63.710
bonds (distance) P-C4' energy: -55.178
flat angles C4'-P-C4' energy: -57.235
flat angles P-C4'-P energy: -42.370
tors. eta vs tors. theta energy: -39.834
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 261
Temperature: 1.200000
Total energy: -527.739471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.739471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.890462 (E_RNA)
where:
Base-Base interactions energy: -285.438
where: short stacking energy: -150.496
Base-Backbone interact. energy: -1.465
local terms energy: -240.987100
where:
bonds (distance) C4'-P energy: -70.509
bonds (distance) P-C4' energy: -51.640
flat angles C4'-P-C4' energy: -53.397
flat angles P-C4'-P energy: -34.711
tors. eta vs tors. theta energy: -30.729
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 261
Temperature: 1.250000
Total energy: -505.769198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.769198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.830640 (E_RNA)
where:
Base-Base interactions energy: -290.553
where: short stacking energy: -154.548
Base-Backbone interact. energy: -0.755
local terms energy: -214.523142
where:
bonds (distance) C4'-P energy: -60.612
bonds (distance) P-C4' energy: -52.963
flat angles C4'-P-C4' energy: -58.109
flat angles P-C4'-P energy: -27.613
tors. eta vs tors. theta energy: -15.225
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 261
Temperature: 1.300000
Total energy: -455.544734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.544734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.963624 (E_RNA)
where:
Base-Base interactions energy: -226.421
where: short stacking energy: -106.606
Base-Backbone interact. energy: -2.095
local terms energy: -227.448368
where:
bonds (distance) C4'-P energy: -64.614
bonds (distance) P-C4' energy: -62.513
flat angles C4'-P-C4' energy: -59.331
flat angles P-C4'-P energy: -34.620
tors. eta vs tors. theta energy: -6.370
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -454.762438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.762438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.290490 (E_RNA)
where:
Base-Base interactions energy: -244.849
where: short stacking energy: -127.847
Base-Backbone interact. energy: -0.133
local terms energy: -210.308893
where:
bonds (distance) C4'-P energy: -58.787
bonds (distance) P-C4' energy: -52.999
flat angles C4'-P-C4' energy: -46.462
flat angles P-C4'-P energy: -38.892
tors. eta vs tors. theta energy: -13.168
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -1075.346458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.346458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.757008 (E_RNA)
where:
Base-Base interactions energy: -713.616
where: short stacking energy: -292.140
Base-Backbone interact. energy: 3.012
local terms energy: -365.153162
where:
bonds (distance) C4'-P energy: -76.554
bonds (distance) P-C4' energy: -70.321
flat angles C4'-P-C4' energy: -80.125
flat angles P-C4'-P energy: -50.049
tors. eta vs tors. theta energy: -88.104
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 262
Temperature: 0.950000
Total energy: -980.807498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.807498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.062570 (E_RNA)
where:
Base-Base interactions energy: -634.361
where: short stacking energy: -307.074
Base-Backbone interact. energy: 3.544
local terms energy: -350.245569
where:
bonds (distance) C4'-P energy: -70.101
bonds (distance) P-C4' energy: -63.994
flat angles C4'-P-C4' energy: -68.042
flat angles P-C4'-P energy: -52.408
tors. eta vs tors. theta energy: -95.701
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 262
Temperature: 1.000000
Total energy: -895.410298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.410298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.513313 (E_RNA)
where:
Base-Base interactions energy: -563.394
where: short stacking energy: -255.886
Base-Backbone interact. energy: -1.714
local terms energy: -330.405433
where:
bonds (distance) C4'-P energy: -70.191
bonds (distance) P-C4' energy: -70.607
flat angles C4'-P-C4' energy: -63.164
flat angles P-C4'-P energy: -46.880
tors. eta vs tors. theta energy: -79.564
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 262
Temperature: 1.050000
Total energy: -802.923647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.923647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.030761 (E_RNA)
where:
Base-Base interactions energy: -498.525
where: short stacking energy: -231.805
Base-Backbone interact. energy: -1.695
local terms energy: -302.811564
where:
bonds (distance) C4'-P energy: -63.440
bonds (distance) P-C4' energy: -62.318
flat angles C4'-P-C4' energy: -74.228
flat angles P-C4'-P energy: -52.538
tors. eta vs tors. theta energy: -50.287
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 262
Temperature: 1.100000
Total energy: -729.538830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.538830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.188523 (E_RNA)
where:
Base-Base interactions energy: -457.683
where: short stacking energy: -210.264
Base-Backbone interact. energy: 2.893
local terms energy: -275.398875
where:
bonds (distance) C4'-P energy: -55.739
bonds (distance) P-C4' energy: -59.415
flat angles C4'-P-C4' energy: -66.309
flat angles P-C4'-P energy: -41.057
tors. eta vs tors. theta energy: -52.878
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 262
Temperature: 1.150000
Total energy: -680.518460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.518460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.644804 (E_RNA)
where:
Base-Base interactions energy: -407.350
where: short stacking energy: -190.604
Base-Backbone interact. energy: -0.567
local terms energy: -272.727528
where:
bonds (distance) C4'-P energy: -55.253
bonds (distance) P-C4' energy: -66.523
flat angles C4'-P-C4' energy: -61.143
flat angles P-C4'-P energy: -39.354
tors. eta vs tors. theta energy: -50.455
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 262
Temperature: 1.200000
Total energy: -503.170479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.170479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.360549 (E_RNA)
where:
Base-Base interactions energy: -278.077
where: short stacking energy: -139.664
Base-Backbone interact. energy: 2.064
local terms energy: -227.347855
where:
bonds (distance) C4'-P energy: -58.443
bonds (distance) P-C4' energy: -62.942
flat angles C4'-P-C4' energy: -62.339
flat angles P-C4'-P energy: -27.895
tors. eta vs tors. theta energy: -15.729
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 262
Temperature: 1.250000
Total energy: -510.621882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.621882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.382941 (E_RNA)
where:
Base-Base interactions energy: -280.860
where: short stacking energy: -123.845
Base-Backbone interact. energy: -0.339
local terms energy: -230.183153
where:
bonds (distance) C4'-P energy: -62.131
bonds (distance) P-C4' energy: -63.942
flat angles C4'-P-C4' energy: -53.165
flat angles P-C4'-P energy: -35.665
tors. eta vs tors. theta energy: -15.280
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 262
Temperature: 1.300000
Total energy: -436.637300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.637300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.969858 (E_RNA)
where:
Base-Base interactions energy: -239.528
where: short stacking energy: -128.042
Base-Backbone interact. energy: -0.643
local terms energy: -196.799213
where:
bonds (distance) C4'-P energy: -53.194
bonds (distance) P-C4' energy: -58.950
flat angles C4'-P-C4' energy: -47.559
flat angles P-C4'-P energy: -39.846
tors. eta vs tors. theta energy: 2.750
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -420.123847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.123847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.344310 (E_RNA)
where:
Base-Base interactions energy: -214.873
where: short stacking energy: -101.121
Base-Backbone interact. energy: -0.510
local terms energy: -204.961138
where:
bonds (distance) C4'-P energy: -57.165
bonds (distance) P-C4' energy: -64.024
flat angles C4'-P-C4' energy: -48.160
flat angles P-C4'-P energy: -33.951
tors. eta vs tors. theta energy: -1.660
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -1068.790164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.790164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.330719 (E_RNA)
where:
Base-Base interactions energy: -714.434
where: short stacking energy: -302.062
Base-Backbone interact. energy: 0.104
local terms energy: -355.000860
where:
bonds (distance) C4'-P energy: -67.064
bonds (distance) P-C4' energy: -71.488
flat angles C4'-P-C4' energy: -77.132
flat angles P-C4'-P energy: -51.708
tors. eta vs tors. theta energy: -87.609
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 263
Temperature: 0.950000
Total energy: -986.447887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.447887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.790897 (E_RNA)
where:
Base-Base interactions energy: -646.580
where: short stacking energy: -301.300
Base-Backbone interact. energy: -1.461
local terms energy: -338.749737
where:
bonds (distance) C4'-P energy: -62.207
bonds (distance) P-C4' energy: -63.246
flat angles C4'-P-C4' energy: -79.266
flat angles P-C4'-P energy: -41.914
tors. eta vs tors. theta energy: -92.118
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 263
Temperature: 1.000000
Total energy: -893.332636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.332636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.479887 (E_RNA)
where:
Base-Base interactions energy: -551.148
where: short stacking energy: -264.863
Base-Backbone interact. energy: -0.203
local terms energy: -342.128451
where:
bonds (distance) C4'-P energy: -67.824
bonds (distance) P-C4' energy: -69.023
flat angles C4'-P-C4' energy: -78.178
flat angles P-C4'-P energy: -46.484
tors. eta vs tors. theta energy: -80.618
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 263
Temperature: 1.050000
Total energy: -783.807613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.807613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.196189 (E_RNA)
where:
Base-Base interactions energy: -486.615
where: short stacking energy: -208.871
Base-Backbone interact. energy: 0.426
local terms energy: -298.006921
where:
bonds (distance) C4'-P energy: -63.636
bonds (distance) P-C4' energy: -71.249
flat angles C4'-P-C4' energy: -72.007
flat angles P-C4'-P energy: -34.101
tors. eta vs tors. theta energy: -57.014
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 263
Temperature: 1.100000
Total energy: -653.602818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.602818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.666910 (E_RNA)
where:
Base-Base interactions energy: -380.514
where: short stacking energy: -207.283
Base-Backbone interact. energy: 3.473
local terms energy: -276.626132
where:
bonds (distance) C4'-P energy: -59.163
bonds (distance) P-C4' energy: -62.755
flat angles C4'-P-C4' energy: -63.575
flat angles P-C4'-P energy: -43.224
tors. eta vs tors. theta energy: -47.909
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 263
Temperature: 1.150000
Total energy: -618.378465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.378465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.581288 (E_RNA)
where:
Base-Base interactions energy: -343.336
where: short stacking energy: -165.689
Base-Backbone interact. energy: -2.226
local terms energy: -273.019889
where:
bonds (distance) C4'-P energy: -60.551
bonds (distance) P-C4' energy: -74.575
flat angles C4'-P-C4' energy: -63.108
flat angles P-C4'-P energy: -39.050
tors. eta vs tors. theta energy: -35.737
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 263
Temperature: 1.200000
Total energy: -517.896453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.896453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.012872 (E_RNA)
where:
Base-Base interactions energy: -263.628
where: short stacking energy: -138.194
Base-Backbone interact. energy: -2.513
local terms energy: -251.870925
where:
bonds (distance) C4'-P energy: -72.298
bonds (distance) P-C4' energy: -60.033
flat angles C4'-P-C4' energy: -56.813
flat angles P-C4'-P energy: -30.299
tors. eta vs tors. theta energy: -32.428
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 263
Temperature: 1.250000
Total energy: -506.068214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.068214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.308371 (E_RNA)
where:
Base-Base interactions energy: -259.089
where: short stacking energy: -124.641
Base-Backbone interact. energy: 4.243
local terms energy: -251.462516
where:
bonds (distance) C4'-P energy: -67.175
bonds (distance) P-C4' energy: -68.471
flat angles C4'-P-C4' energy: -56.494
flat angles P-C4'-P energy: -33.579
tors. eta vs tors. theta energy: -25.744
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 263
Temperature: 1.300000
Total energy: -462.961258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.961258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.208364 (E_RNA)
where:
Base-Base interactions energy: -241.624
where: short stacking energy: -113.877
Base-Backbone interact. energy: -0.231
local terms energy: -221.353094
where:
bonds (distance) C4'-P energy: -49.478
bonds (distance) P-C4' energy: -64.106
flat angles C4'-P-C4' energy: -71.797
flat angles P-C4'-P energy: -34.520
tors. eta vs tors. theta energy: -1.451
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -414.373353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.373353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.584126 (E_RNA)
where:
Base-Base interactions energy: -234.190
where: short stacking energy: -101.277
Base-Backbone interact. energy: -0.174
local terms energy: -180.219959
where:
bonds (distance) C4'-P energy: -50.392
bonds (distance) P-C4' energy: -54.417
flat angles C4'-P-C4' energy: -46.950
flat angles P-C4'-P energy: -17.932
tors. eta vs tors. theta energy: -10.530
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -1069.756029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.756029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.974294 (E_RNA)
where:
Base-Base interactions energy: -709.121
where: short stacking energy: -293.434
Base-Backbone interact. energy: -1.026
local terms energy: -359.827616
where:
bonds (distance) C4'-P energy: -74.878
bonds (distance) P-C4' energy: -72.723
flat angles C4'-P-C4' energy: -76.855
flat angles P-C4'-P energy: -48.278
tors. eta vs tors. theta energy: -87.092
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 264
Temperature: 0.950000
Total energy: -990.878757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.878757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.125892 (E_RNA)
where:
Base-Base interactions energy: -645.027
where: short stacking energy: -294.330
Base-Backbone interact. energy: -1.346
local terms energy: -344.753312
where:
bonds (distance) C4'-P energy: -61.721
bonds (distance) P-C4' energy: -67.162
flat angles C4'-P-C4' energy: -76.977
flat angles P-C4'-P energy: -46.001
tors. eta vs tors. theta energy: -92.892
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 264
Temperature: 1.000000
Total energy: -904.570121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.570121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.014141 (E_RNA)
where:
Base-Base interactions energy: -565.166
where: short stacking energy: -294.855
Base-Backbone interact. energy: -1.543
local terms energy: -338.304659
where:
bonds (distance) C4'-P energy: -57.948
bonds (distance) P-C4' energy: -68.459
flat angles C4'-P-C4' energy: -63.766
flat angles P-C4'-P energy: -56.970
tors. eta vs tors. theta energy: -91.160
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 264
Temperature: 1.050000
Total energy: -765.927111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.927111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.127477 (E_RNA)
where:
Base-Base interactions energy: -457.986
where: short stacking energy: -201.367
Base-Backbone interact. energy: -0.909
local terms energy: -307.232690
where:
bonds (distance) C4'-P energy: -61.024
bonds (distance) P-C4' energy: -65.470
flat angles C4'-P-C4' energy: -67.831
flat angles P-C4'-P energy: -44.620
tors. eta vs tors. theta energy: -68.287
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 264
Temperature: 1.100000
Total energy: -664.500381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.500381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.000309 (E_RNA)
where:
Base-Base interactions energy: -368.057
where: short stacking energy: -181.114
Base-Backbone interact. energy: -1.108
local terms energy: -295.835599
where:
bonds (distance) C4'-P energy: -71.776
bonds (distance) P-C4' energy: -76.164
flat angles C4'-P-C4' energy: -67.841
flat angles P-C4'-P energy: -35.972
tors. eta vs tors. theta energy: -44.083
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 264
Temperature: 1.150000
Total energy: -616.534411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.534411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.645459 (E_RNA)
where:
Base-Base interactions energy: -348.272
where: short stacking energy: -180.712
Base-Backbone interact. energy: 0.215
local terms energy: -268.588561
where:
bonds (distance) C4'-P energy: -71.097
bonds (distance) P-C4' energy: -59.813
flat angles C4'-P-C4' energy: -65.387
flat angles P-C4'-P energy: -43.416
tors. eta vs tors. theta energy: -28.875
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 264
Temperature: 1.200000
Total energy: -515.964819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.964819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.058082 (E_RNA)
where:
Base-Base interactions energy: -298.398
where: short stacking energy: -159.096
Base-Backbone interact. energy: 1.135
local terms energy: -218.794663
where:
bonds (distance) C4'-P energy: -53.940
bonds (distance) P-C4' energy: -66.473
flat angles C4'-P-C4' energy: -45.937
flat angles P-C4'-P energy: -29.540
tors. eta vs tors. theta energy: -22.904
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 264
Temperature: 1.250000
Total energy: -482.768784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.768784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.082662 (E_RNA)
where:
Base-Base interactions energy: -275.419
where: short stacking energy: -125.566
Base-Backbone interact. energy: -0.428
local terms energy: -207.235008
where:
bonds (distance) C4'-P energy: -50.564
bonds (distance) P-C4' energy: -59.527
flat angles C4'-P-C4' energy: -54.458
flat angles P-C4'-P energy: -35.948
tors. eta vs tors. theta energy: -6.739
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 264
Temperature: 1.300000
Total energy: -443.213179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.213179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.655290 (E_RNA)
where:
Base-Base interactions energy: -248.748
where: short stacking energy: -120.829
Base-Backbone interact. energy: 3.440
local terms energy: -198.346876
where:
bonds (distance) C4'-P energy: -54.730
bonds (distance) P-C4' energy: -54.186
flat angles C4'-P-C4' energy: -53.787
flat angles P-C4'-P energy: -29.808
tors. eta vs tors. theta energy: -5.837
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -403.219037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.219037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.559937 (E_RNA)
where:
Base-Base interactions energy: -201.685
where: short stacking energy: -85.745
Base-Backbone interact. energy: -0.204
local terms energy: -201.671352
where:
bonds (distance) C4'-P energy: -55.832
bonds (distance) P-C4' energy: -68.417
flat angles C4'-P-C4' energy: -52.465
flat angles P-C4'-P energy: -28.269
tors. eta vs tors. theta energy: 3.311
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -1021.783032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.783032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.851109 (E_RNA)
where:
Base-Base interactions energy: -679.192
where: short stacking energy: -282.231
Base-Backbone interact. energy: -1.465
local terms energy: -341.194283
where:
bonds (distance) C4'-P energy: -65.962
bonds (distance) P-C4' energy: -71.865
flat angles C4'-P-C4' energy: -75.515
flat angles P-C4'-P energy: -45.594
tors. eta vs tors. theta energy: -82.258
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 265
Temperature: 0.950000
Total energy: -979.935850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.935850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.243071 (E_RNA)
where:
Base-Base interactions energy: -643.764
where: short stacking energy: -278.792
Base-Backbone interact. energy: -1.120
local terms energy: -335.358999
where:
bonds (distance) C4'-P energy: -65.157
bonds (distance) P-C4' energy: -55.253
flat angles C4'-P-C4' energy: -71.452
flat angles P-C4'-P energy: -51.454
tors. eta vs tors. theta energy: -92.042
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 265
Temperature: 1.000000
Total energy: -899.994059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.994059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.332884 (E_RNA)
where:
Base-Base interactions energy: -554.322
where: short stacking energy: -258.231
Base-Backbone interact. energy: -1.461
local terms energy: -344.550211
where:
bonds (distance) C4'-P energy: -66.190
bonds (distance) P-C4' energy: -70.125
flat angles C4'-P-C4' energy: -82.165
flat angles P-C4'-P energy: -47.498
tors. eta vs tors. theta energy: -78.572
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 265
Temperature: 1.050000
Total energy: -811.399633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.399633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.489309 (E_RNA)
where:
Base-Base interactions energy: -481.377
where: short stacking energy: -211.615
Base-Backbone interact. energy: -1.800
local terms energy: -328.311849
where:
bonds (distance) C4'-P energy: -72.885
bonds (distance) P-C4' energy: -68.642
flat angles C4'-P-C4' energy: -64.210
flat angles P-C4'-P energy: -58.125
tors. eta vs tors. theta energy: -64.451
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 265
Temperature: 1.100000
Total energy: -656.827159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.827159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.103651 (E_RNA)
where:
Base-Base interactions energy: -367.310
where: short stacking energy: -179.945
Base-Backbone interact. energy: -1.373
local terms energy: -288.420828
where:
bonds (distance) C4'-P energy: -66.907
bonds (distance) P-C4' energy: -68.657
flat angles C4'-P-C4' energy: -62.126
flat angles P-C4'-P energy: -47.589
tors. eta vs tors. theta energy: -43.142
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 265
Temperature: 1.150000
Total energy: -612.924555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.924555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.034698 (E_RNA)
where:
Base-Base interactions energy: -345.015
where: short stacking energy: -180.678
Base-Backbone interact. energy: -0.648
local terms energy: -267.371551
where:
bonds (distance) C4'-P energy: -66.495
bonds (distance) P-C4' energy: -73.512
flat angles C4'-P-C4' energy: -62.301
flat angles P-C4'-P energy: -38.254
tors. eta vs tors. theta energy: -26.810
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 265
Temperature: 1.200000
Total energy: -520.066320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.066320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.169256 (E_RNA)
where:
Base-Base interactions energy: -275.806
where: short stacking energy: -146.768
Base-Backbone interact. energy: -1.630
local terms energy: -242.732998
where:
bonds (distance) C4'-P energy: -54.906
bonds (distance) P-C4' energy: -71.191
flat angles C4'-P-C4' energy: -45.956
flat angles P-C4'-P energy: -46.524
tors. eta vs tors. theta energy: -24.157
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 265
Temperature: 1.250000
Total energy: -468.293383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.293383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.563112 (E_RNA)
where:
Base-Base interactions energy: -249.926
where: short stacking energy: -128.757
Base-Backbone interact. energy: 1.505
local terms energy: -220.142514
where:
bonds (distance) C4'-P energy: -51.836
bonds (distance) P-C4' energy: -56.533
flat angles C4'-P-C4' energy: -60.181
flat angles P-C4'-P energy: -39.867
tors. eta vs tors. theta energy: -11.726
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 265
Temperature: 1.300000
Total energy: -468.157306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.157306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.280175 (E_RNA)
where:
Base-Base interactions energy: -248.625
where: short stacking energy: -129.747
Base-Backbone interact. energy: -0.686
local terms energy: -218.968551
where:
bonds (distance) C4'-P energy: -61.679
bonds (distance) P-C4' energy: -57.703
flat angles C4'-P-C4' energy: -59.086
flat angles P-C4'-P energy: -28.507
tors. eta vs tors. theta energy: -11.993
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -429.574563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.574563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.749349 (E_RNA)
where:
Base-Base interactions energy: -226.159
where: short stacking energy: -103.202
Base-Backbone interact. energy: 1.202
local terms energy: -204.791830
where:
bonds (distance) C4'-P energy: -55.136
bonds (distance) P-C4' energy: -68.109
flat angles C4'-P-C4' energy: -47.408
flat angles P-C4'-P energy: -30.043
tors. eta vs tors. theta energy: -4.095
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -1044.268289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.268289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.495165 (E_RNA)
where:
Base-Base interactions energy: -706.643
where: short stacking energy: -303.132
Base-Backbone interact. energy: -1.878
local terms energy: -335.974196
where:
bonds (distance) C4'-P energy: -63.977
bonds (distance) P-C4' energy: -63.167
flat angles C4'-P-C4' energy: -74.586
flat angles P-C4'-P energy: -50.243
tors. eta vs tors. theta energy: -84.001
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 266
Temperature: 0.950000
Total energy: -991.326873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.326873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.361265 (E_RNA)
where:
Base-Base interactions energy: -648.911
where: short stacking energy: -274.322
Base-Backbone interact. energy: -2.168
local terms energy: -340.281748
where:
bonds (distance) C4'-P energy: -67.722
bonds (distance) P-C4' energy: -59.732
flat angles C4'-P-C4' energy: -80.006
flat angles P-C4'-P energy: -45.832
tors. eta vs tors. theta energy: -86.989
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 266
Temperature: 1.000000
Total energy: -876.450991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.450991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.731513 (E_RNA)
where:
Base-Base interactions energy: -581.395
where: short stacking energy: -272.096
Base-Backbone interact. energy: -0.666
local terms energy: -294.670429
where:
bonds (distance) C4'-P energy: -50.801
bonds (distance) P-C4' energy: -68.604
flat angles C4'-P-C4' energy: -61.361
flat angles P-C4'-P energy: -37.058
tors. eta vs tors. theta energy: -76.847
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 266
Temperature: 1.050000
Total energy: -764.734854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.734854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.860188 (E_RNA)
where:
Base-Base interactions energy: -475.876
where: short stacking energy: -207.151
Base-Backbone interact. energy: -2.045
local terms energy: -286.938839
where:
bonds (distance) C4'-P energy: -52.110
bonds (distance) P-C4' energy: -56.308
flat angles C4'-P-C4' energy: -74.790
flat angles P-C4'-P energy: -49.362
tors. eta vs tors. theta energy: -54.368
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 266
Temperature: 1.100000
Total energy: -648.781833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.781833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.119014 (E_RNA)
where:
Base-Base interactions energy: -372.599
where: short stacking energy: -184.696
Base-Backbone interact. energy: -0.531
local terms energy: -275.988436
where:
bonds (distance) C4'-P energy: -56.690
bonds (distance) P-C4' energy: -71.572
flat angles C4'-P-C4' energy: -64.889
flat angles P-C4'-P energy: -39.951
tors. eta vs tors. theta energy: -42.887
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 266
Temperature: 1.150000
Total energy: -609.179920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.179920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.399987 (E_RNA)
where:
Base-Base interactions energy: -335.387
where: short stacking energy: -160.695
Base-Backbone interact. energy: 0.265
local terms energy: -274.277461
where:
bonds (distance) C4'-P energy: -62.839
bonds (distance) P-C4' energy: -65.731
flat angles C4'-P-C4' energy: -62.204
flat angles P-C4'-P energy: -48.477
tors. eta vs tors. theta energy: -35.027
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 266
Temperature: 1.200000
Total energy: -511.708260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.708260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.823239 (E_RNA)
where:
Base-Base interactions energy: -289.338
where: short stacking energy: -121.955
Base-Backbone interact. energy: 1.293
local terms energy: -223.778332
where:
bonds (distance) C4'-P energy: -49.581
bonds (distance) P-C4' energy: -66.731
flat angles C4'-P-C4' energy: -61.043
flat angles P-C4'-P energy: -34.098
tors. eta vs tors. theta energy: -12.325
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 266
Temperature: 1.250000
Total energy: -517.780758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.780758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.085403 (E_RNA)
where:
Base-Base interactions energy: -281.851
where: short stacking energy: -163.080
Base-Backbone interact. energy: -0.174
local terms energy: -236.059941
where:
bonds (distance) C4'-P energy: -62.730
bonds (distance) P-C4' energy: -66.896
flat angles C4'-P-C4' energy: -53.333
flat angles P-C4'-P energy: -32.252
tors. eta vs tors. theta energy: -20.849
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 266
Temperature: 1.300000
Total energy: -430.896390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.896390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.350551 (E_RNA)
where:
Base-Base interactions energy: -215.837
where: short stacking energy: -112.196
Base-Backbone interact. energy: -2.259
local terms energy: -218.254222
where:
bonds (distance) C4'-P energy: -66.787
bonds (distance) P-C4' energy: -59.783
flat angles C4'-P-C4' energy: -57.921
flat angles P-C4'-P energy: -30.485
tors. eta vs tors. theta energy: -3.277
Dist. restrs. and SS energy: 5.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -451.931529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.931529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.129502 (E_RNA)
where:
Base-Base interactions energy: -250.274
where: short stacking energy: -120.110
Base-Backbone interact. energy: -0.774
local terms energy: -201.081778
where:
bonds (distance) C4'-P energy: -48.346
bonds (distance) P-C4' energy: -56.894
flat angles C4'-P-C4' energy: -47.472
flat angles P-C4'-P energy: -37.702
tors. eta vs tors. theta energy: -10.667
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -1049.004490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.004490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.079377 (E_RNA)
where:
Base-Base interactions energy: -717.660
where: short stacking energy: -269.668
Base-Backbone interact. energy: -1.519
local terms energy: -329.900450
where:
bonds (distance) C4'-P energy: -63.126
bonds (distance) P-C4' energy: -59.071
flat angles C4'-P-C4' energy: -76.583
flat angles P-C4'-P energy: -55.677
tors. eta vs tors. theta energy: -75.445
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 267
Temperature: 0.950000
Total energy: -985.464316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.464316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.670818 (E_RNA)
where:
Base-Base interactions energy: -646.679
where: short stacking energy: -265.128
Base-Backbone interact. energy: -2.421
local terms energy: -336.570586
where:
bonds (distance) C4'-P energy: -69.301
bonds (distance) P-C4' energy: -71.445
flat angles C4'-P-C4' energy: -72.879
flat angles P-C4'-P energy: -47.977
tors. eta vs tors. theta energy: -74.968
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 267
Temperature: 1.000000
Total energy: -893.065169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.065169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.395364 (E_RNA)
where:
Base-Base interactions energy: -565.976
where: short stacking energy: -252.429
Base-Backbone interact. energy: -0.854
local terms energy: -326.565509
where:
bonds (distance) C4'-P energy: -58.043
bonds (distance) P-C4' energy: -73.861
flat angles C4'-P-C4' energy: -65.853
flat angles P-C4'-P energy: -51.863
tors. eta vs tors. theta energy: -76.947
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 267
Temperature: 1.050000
Total energy: -802.119103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.119103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.330457 (E_RNA)
where:
Base-Base interactions energy: -506.408
where: short stacking energy: -225.369
Base-Backbone interact. energy: -0.889
local terms energy: -295.032788
where:
bonds (distance) C4'-P energy: -63.969
bonds (distance) P-C4' energy: -63.739
flat angles C4'-P-C4' energy: -64.416
flat angles P-C4'-P energy: -55.697
tors. eta vs tors. theta energy: -47.212
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 267
Temperature: 1.100000
Total energy: -717.131476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.131476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.324706 (E_RNA)
where:
Base-Base interactions energy: -426.299
where: short stacking energy: -195.593
Base-Backbone interact. energy: -0.457
local terms energy: -290.569113
where:
bonds (distance) C4'-P energy: -63.292
bonds (distance) P-C4' energy: -70.331
flat angles C4'-P-C4' energy: -69.186
flat angles P-C4'-P energy: -45.658
tors. eta vs tors. theta energy: -42.102
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 267
Temperature: 1.150000
Total energy: -637.548766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.548766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.078624 (E_RNA)
where:
Base-Base interactions energy: -361.978
where: short stacking energy: -160.810
Base-Backbone interact. energy: -0.969
local terms energy: -275.131872
where:
bonds (distance) C4'-P energy: -66.748
bonds (distance) P-C4' energy: -60.368
flat angles C4'-P-C4' energy: -67.371
flat angles P-C4'-P energy: -42.173
tors. eta vs tors. theta energy: -38.472
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 267
Temperature: 1.200000
Total energy: -554.376385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.376385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.617989 (E_RNA)
where:
Base-Base interactions energy: -308.886
where: short stacking energy: -155.324
Base-Backbone interact. energy: -0.062
local terms energy: -245.669454
where:
bonds (distance) C4'-P energy: -43.937
bonds (distance) P-C4' energy: -64.065
flat angles C4'-P-C4' energy: -64.895
flat angles P-C4'-P energy: -42.217
tors. eta vs tors. theta energy: -30.556
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 267
Temperature: 1.250000
Total energy: -469.753690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.753690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.359425 (E_RNA)
where:
Base-Base interactions energy: -250.306
where: short stacking energy: -121.960
Base-Backbone interact. energy: -0.637
local terms energy: -220.416132
where:
bonds (distance) C4'-P energy: -59.025
bonds (distance) P-C4' energy: -64.995
flat angles C4'-P-C4' energy: -57.560
flat angles P-C4'-P energy: -29.924
tors. eta vs tors. theta energy: -8.913
Dist. restrs. and SS energy: 1.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 267
Temperature: 1.300000
Total energy: -472.264082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.264082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.304590 (E_RNA)
where:
Base-Base interactions energy: -260.478
where: short stacking energy: -124.650
Base-Backbone interact. energy: 3.519
local terms energy: -215.344978
where:
bonds (distance) C4'-P energy: -60.006
bonds (distance) P-C4' energy: -64.926
flat angles C4'-P-C4' energy: -50.983
flat angles P-C4'-P energy: -29.988
tors. eta vs tors. theta energy: -9.441
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -424.369259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.369259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.081846 (E_RNA)
where:
Base-Base interactions energy: -216.358
where: short stacking energy: -102.423
Base-Backbone interact. energy: 0.281
local terms energy: -209.005210
where:
bonds (distance) C4'-P energy: -59.937
bonds (distance) P-C4' energy: -65.603
flat angles C4'-P-C4' energy: -57.372
flat angles P-C4'-P energy: -27.363
tors. eta vs tors. theta energy: 1.270
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -1062.098260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.098260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.221866 (E_RNA)
where:
Base-Base interactions energy: -727.011
where: short stacking energy: -285.429
Base-Backbone interact. energy: 0.797
local terms energy: -336.007243
where:
bonds (distance) C4'-P energy: -72.443
bonds (distance) P-C4' energy: -73.240
flat angles C4'-P-C4' energy: -72.238
flat angles P-C4'-P energy: -39.819
tors. eta vs tors. theta energy: -78.267
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 268
Temperature: 0.950000
Total energy: -1021.202905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.202905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.468546 (E_RNA)
where:
Base-Base interactions energy: -685.525
where: short stacking energy: -286.464
Base-Backbone interact. energy: -1.708
local terms energy: -334.236198
where:
bonds (distance) C4'-P energy: -64.805
bonds (distance) P-C4' energy: -65.115
flat angles C4'-P-C4' energy: -73.483
flat angles P-C4'-P energy: -46.565
tors. eta vs tors. theta energy: -84.269
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 268
Temperature: 1.000000
Total energy: -910.855371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.855371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.176861 (E_RNA)
where:
Base-Base interactions energy: -580.278
where: short stacking energy: -275.943
Base-Backbone interact. energy: -0.492
local terms energy: -330.407198
where:
bonds (distance) C4'-P energy: -71.108
bonds (distance) P-C4' energy: -63.425
flat angles C4'-P-C4' energy: -72.003
flat angles P-C4'-P energy: -35.108
tors. eta vs tors. theta energy: -88.762
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 268
Temperature: 1.050000
Total energy: -792.598192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.598192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.974684 (E_RNA)
where:
Base-Base interactions energy: -493.453
where: short stacking energy: -204.797
Base-Backbone interact. energy: -1.594
local terms energy: -297.927443
where:
bonds (distance) C4'-P energy: -65.488
bonds (distance) P-C4' energy: -69.987
flat angles C4'-P-C4' energy: -74.409
flat angles P-C4'-P energy: -38.412
tors. eta vs tors. theta energy: -49.633
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 268
Temperature: 1.100000
Total energy: -673.375655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.375655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.472656 (E_RNA)
where:
Base-Base interactions energy: -392.860
where: short stacking energy: -190.766
Base-Backbone interact. energy: -0.987
local terms energy: -279.625641
where:
bonds (distance) C4'-P energy: -68.221
bonds (distance) P-C4' energy: -67.404
flat angles C4'-P-C4' energy: -65.527
flat angles P-C4'-P energy: -37.152
tors. eta vs tors. theta energy: -41.321
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 268
Temperature: 1.150000
Total energy: -630.231854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.231854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.554110 (E_RNA)
where:
Base-Base interactions energy: -370.913
where: short stacking energy: -172.447
Base-Backbone interact. energy: -0.478
local terms energy: -259.163138
where:
bonds (distance) C4'-P energy: -57.370
bonds (distance) P-C4' energy: -61.860
flat angles C4'-P-C4' energy: -63.003
flat angles P-C4'-P energy: -39.673
tors. eta vs tors. theta energy: -37.257
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 268
Temperature: 1.200000
Total energy: -518.005296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.005296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.627201 (E_RNA)
where:
Base-Base interactions energy: -302.317
where: short stacking energy: -136.315
Base-Backbone interact. energy: -1.788
local terms energy: -214.521860
where:
bonds (distance) C4'-P energy: -55.654
bonds (distance) P-C4' energy: -62.037
flat angles C4'-P-C4' energy: -58.384
flat angles P-C4'-P energy: -30.824
tors. eta vs tors. theta energy: -7.623
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 268
Temperature: 1.250000
Total energy: -480.717635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.717635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.128894 (E_RNA)
where:
Base-Base interactions energy: -272.615
where: short stacking energy: -132.300
Base-Backbone interact. energy: -0.759
local terms energy: -207.755042
where:
bonds (distance) C4'-P energy: -56.841
bonds (distance) P-C4' energy: -54.743
flat angles C4'-P-C4' energy: -50.080
flat angles P-C4'-P energy: -29.729
tors. eta vs tors. theta energy: -16.362
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 268
Temperature: 1.300000
Total energy: -468.777822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.777822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.330642 (E_RNA)
where:
Base-Base interactions energy: -258.558
where: short stacking energy: -127.570
Base-Backbone interact. energy: -2.487
local terms energy: -208.285466
where:
bonds (distance) C4'-P energy: -54.200
bonds (distance) P-C4' energy: -57.596
flat angles C4'-P-C4' energy: -60.194
flat angles P-C4'-P energy: -27.151
tors. eta vs tors. theta energy: -9.144
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -471.031448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.031448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.571998 (E_RNA)
where:
Base-Base interactions energy: -255.139
where: short stacking energy: -133.779
Base-Backbone interact. energy: -0.107
local terms energy: -216.326259
where:
bonds (distance) C4'-P energy: -47.941
bonds (distance) P-C4' energy: -66.660
flat angles C4'-P-C4' energy: -66.749
flat angles P-C4'-P energy: -19.913
tors. eta vs tors. theta energy: -15.064
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -1058.301438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.301438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.491207 (E_RNA)
where:
Base-Base interactions energy: -724.844
where: short stacking energy: -287.977
Base-Backbone interact. energy: -1.844
local terms energy: -331.804168
where:
bonds (distance) C4'-P energy: -71.290
bonds (distance) P-C4' energy: -63.729
flat angles C4'-P-C4' energy: -76.967
flat angles P-C4'-P energy: -49.215
tors. eta vs tors. theta energy: -70.603
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 269
Temperature: 0.950000
Total energy: -990.758347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.758347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.940261 (E_RNA)
where:
Base-Base interactions energy: -641.739
where: short stacking energy: -302.005
Base-Backbone interact. energy: -1.595
local terms energy: -347.606628
where:
bonds (distance) C4'-P energy: -63.587
bonds (distance) P-C4' energy: -69.774
flat angles C4'-P-C4' energy: -78.527
flat angles P-C4'-P energy: -44.594
tors. eta vs tors. theta energy: -91.125
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 269
Temperature: 1.000000
Total energy: -919.961010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.961010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.132917 (E_RNA)
where:
Base-Base interactions energy: -570.288
where: short stacking energy: -279.854
Base-Backbone interact. energy: -1.037
local terms energy: -348.807971
where:
bonds (distance) C4'-P energy: -62.194
bonds (distance) P-C4' energy: -67.744
flat angles C4'-P-C4' energy: -80.853
flat angles P-C4'-P energy: -50.545
tors. eta vs tors. theta energy: -87.472
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 269
Temperature: 1.050000
Total energy: -752.593195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.593195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.335935 (E_RNA)
where:
Base-Base interactions energy: -486.518
where: short stacking energy: -223.641
Base-Backbone interact. energy: -0.762
local terms energy: -266.055851
where:
bonds (distance) C4'-P energy: -61.008
bonds (distance) P-C4' energy: -55.334
flat angles C4'-P-C4' energy: -57.986
flat angles P-C4'-P energy: -39.274
tors. eta vs tors. theta energy: -52.454
Dist. restrs. and SS energy: 0.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 269
Temperature: 1.100000
Total energy: -754.457619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.457619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.669431 (E_RNA)
where:
Base-Base interactions energy: -471.768
where: short stacking energy: -227.385
Base-Backbone interact. energy: -0.552
local terms energy: -282.349702
where:
bonds (distance) C4'-P energy: -58.002
bonds (distance) P-C4' energy: -62.919
flat angles C4'-P-C4' energy: -66.011
flat angles P-C4'-P energy: -44.325
tors. eta vs tors. theta energy: -51.093
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 269
Temperature: 1.150000
Total energy: -602.007014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.007014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.740619 (E_RNA)
where:
Base-Base interactions energy: -332.795
where: short stacking energy: -161.090
Base-Backbone interact. energy: -0.421
local terms energy: -269.524412
where:
bonds (distance) C4'-P energy: -62.706
bonds (distance) P-C4' energy: -69.483
flat angles C4'-P-C4' energy: -67.008
flat angles P-C4'-P energy: -46.585
tors. eta vs tors. theta energy: -23.742
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 269
Temperature: 1.200000
Total energy: -546.950164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.950164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.764927 (E_RNA)
where:
Base-Base interactions energy: -298.207
where: short stacking energy: -152.967
Base-Backbone interact. energy: -0.687
local terms energy: -248.871219
where:
bonds (distance) C4'-P energy: -53.416
bonds (distance) P-C4' energy: -75.660
flat angles C4'-P-C4' energy: -60.905
flat angles P-C4'-P energy: -38.337
tors. eta vs tors. theta energy: -20.554
Dist. restrs. and SS energy: 0.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 269
Temperature: 1.250000
Total energy: -487.973488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.973488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.352877 (E_RNA)
where:
Base-Base interactions energy: -276.863
where: short stacking energy: -141.120
Base-Backbone interact. energy: 5.260
local terms energy: -216.750264
where:
bonds (distance) C4'-P energy: -44.705
bonds (distance) P-C4' energy: -53.955
flat angles C4'-P-C4' energy: -62.475
flat angles P-C4'-P energy: -45.902
tors. eta vs tors. theta energy: -9.714
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 269
Temperature: 1.300000
Total energy: -445.181070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.181070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.966430 (E_RNA)
where:
Base-Base interactions energy: -239.072
where: short stacking energy: -116.797
Base-Backbone interact. energy: 1.609
local terms energy: -208.503295
where:
bonds (distance) C4'-P energy: -50.187
bonds (distance) P-C4' energy: -53.453
flat angles C4'-P-C4' energy: -63.202
flat angles P-C4'-P energy: -34.943
tors. eta vs tors. theta energy: -6.719
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -461.641040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.641040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.764993 (E_RNA)
where:
Base-Base interactions energy: -252.177
where: short stacking energy: -105.137
Base-Backbone interact. energy: 1.919
local terms energy: -211.506836
where:
bonds (distance) C4'-P energy: -61.326
bonds (distance) P-C4' energy: -71.031
flat angles C4'-P-C4' energy: -45.309
flat angles P-C4'-P energy: -36.938
tors. eta vs tors. theta energy: 3.098
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -1055.573166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.573166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.945211 (E_RNA)
where:
Base-Base interactions energy: -714.850
where: short stacking energy: -284.290
Base-Backbone interact. energy: -2.196
local terms energy: -338.899798
where:
bonds (distance) C4'-P energy: -69.543
bonds (distance) P-C4' energy: -72.666
flat angles C4'-P-C4' energy: -68.773
flat angles P-C4'-P energy: -50.390
tors. eta vs tors. theta energy: -77.527
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 270
Temperature: 0.950000
Total energy: -1002.758566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.758566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.035291 (E_RNA)
where:
Base-Base interactions energy: -654.743
where: short stacking energy: -288.078
Base-Backbone interact. energy: 0.640
local terms energy: -348.932279
where:
bonds (distance) C4'-P energy: -69.996
bonds (distance) P-C4' energy: -69.541
flat angles C4'-P-C4' energy: -71.408
flat angles P-C4'-P energy: -48.265
tors. eta vs tors. theta energy: -89.722
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 270
Temperature: 1.000000
Total energy: -916.196985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.196985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.553143 (E_RNA)
where:
Base-Base interactions energy: -592.440
where: short stacking energy: -273.264
Base-Backbone interact. energy: -0.943
local terms energy: -323.169891
where:
bonds (distance) C4'-P energy: -67.005
bonds (distance) P-C4' energy: -63.815
flat angles C4'-P-C4' energy: -70.138
flat angles P-C4'-P energy: -44.141
tors. eta vs tors. theta energy: -78.070
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 270
Temperature: 1.050000
Total energy: -792.610261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.610261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.769441 (E_RNA)
where:
Base-Base interactions energy: -487.710
where: short stacking energy: -203.452
Base-Backbone interact. energy: -3.888
local terms energy: -301.171549
where:
bonds (distance) C4'-P energy: -64.688
bonds (distance) P-C4' energy: -59.174
flat angles C4'-P-C4' energy: -72.391
flat angles P-C4'-P energy: -50.046
tors. eta vs tors. theta energy: -54.873
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 270
Temperature: 1.100000
Total energy: -774.421249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.421249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.628444 (E_RNA)
where:
Base-Base interactions energy: -499.830
where: short stacking energy: -225.009
Base-Backbone interact. energy: -2.156
local terms energy: -272.642721
where:
bonds (distance) C4'-P energy: -47.227
bonds (distance) P-C4' energy: -70.598
flat angles C4'-P-C4' energy: -64.826
flat angles P-C4'-P energy: -29.727
tors. eta vs tors. theta energy: -60.265
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 270
Temperature: 1.150000
Total energy: -615.838446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.838446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.050399 (E_RNA)
where:
Base-Base interactions energy: -358.825
where: short stacking energy: -195.837
Base-Backbone interact. energy: -1.129
local terms energy: -256.095741
where:
bonds (distance) C4'-P energy: -55.574
bonds (distance) P-C4' energy: -66.543
flat angles C4'-P-C4' energy: -63.603
flat angles P-C4'-P energy: -25.956
tors. eta vs tors. theta energy: -44.420
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 270
Temperature: 1.200000
Total energy: -509.331630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.331630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.757621 (E_RNA)
where:
Base-Base interactions energy: -287.673
where: short stacking energy: -125.052
Base-Backbone interact. energy: -1.524
local terms energy: -220.560372
where:
bonds (distance) C4'-P energy: -59.602
bonds (distance) P-C4' energy: -61.396
flat angles C4'-P-C4' energy: -54.281
flat angles P-C4'-P energy: -35.326
tors. eta vs tors. theta energy: -9.955
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 270
Temperature: 1.250000
Total energy: -467.660399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.660399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.285826 (E_RNA)
where:
Base-Base interactions energy: -259.751
where: short stacking energy: -131.841
Base-Backbone interact. energy: 0.609
local terms energy: -209.144307
where:
bonds (distance) C4'-P energy: -65.452
bonds (distance) P-C4' energy: -44.639
flat angles C4'-P-C4' energy: -61.380
flat angles P-C4'-P energy: -27.706
tors. eta vs tors. theta energy: -9.966
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 270
Temperature: 1.300000
Total energy: -452.891207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.891207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.612705 (E_RNA)
where:
Base-Base interactions energy: -237.570
where: short stacking energy: -113.343
Base-Backbone interact. energy: -1.357
local terms energy: -215.685318
where:
bonds (distance) C4'-P energy: -63.778
bonds (distance) P-C4' energy: -57.242
flat angles C4'-P-C4' energy: -49.072
flat angles P-C4'-P energy: -34.565
tors. eta vs tors. theta energy: -11.029
Dist. restrs. and SS energy: 1.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -407.740717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.740717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.307747 (E_RNA)
where:
Base-Base interactions energy: -213.360
where: short stacking energy: -113.605
Base-Backbone interact. energy: 3.302
local terms energy: -199.248961
where:
bonds (distance) C4'-P energy: -55.806
bonds (distance) P-C4' energy: -57.054
flat angles C4'-P-C4' energy: -36.518
flat angles P-C4'-P energy: -37.977
tors. eta vs tors. theta energy: -11.893
Dist. restrs. and SS energy: 1.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -1058.995862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.995862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.359084 (E_RNA)
where:
Base-Base interactions energy: -728.820
where: short stacking energy: -294.726
Base-Backbone interact. energy: -1.330
local terms energy: -329.209020
where:
bonds (distance) C4'-P energy: -71.000
bonds (distance) P-C4' energy: -58.232
flat angles C4'-P-C4' energy: -70.877
flat angles P-C4'-P energy: -46.769
tors. eta vs tors. theta energy: -82.331
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 271
Temperature: 0.950000
Total energy: -971.991347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.991347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.030806 (E_RNA)
where:
Base-Base interactions energy: -627.220
where: short stacking energy: -288.908
Base-Backbone interact. energy: 1.994
local terms energy: -346.804404
where:
bonds (distance) C4'-P energy: -73.024
bonds (distance) P-C4' energy: -79.003
flat angles C4'-P-C4' energy: -68.439
flat angles P-C4'-P energy: -46.310
tors. eta vs tors. theta energy: -80.028
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 271
Temperature: 1.000000
Total energy: -943.144742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.144742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.413705 (E_RNA)
where:
Base-Base interactions energy: -629.049
where: short stacking energy: -276.973
Base-Backbone interact. energy: -1.253
local terms energy: -313.111353
where:
bonds (distance) C4'-P energy: -56.763
bonds (distance) P-C4' energy: -67.135
flat angles C4'-P-C4' energy: -60.836
flat angles P-C4'-P energy: -41.865
tors. eta vs tors. theta energy: -86.512
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 271
Temperature: 1.050000
Total energy: -836.084531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.084531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.337397 (E_RNA)
where:
Base-Base interactions energy: -528.976
where: short stacking energy: -260.605
Base-Backbone interact. energy: -0.372
local terms energy: -306.989985
where:
bonds (distance) C4'-P energy: -66.097
bonds (distance) P-C4' energy: -74.093
flat angles C4'-P-C4' energy: -61.190
flat angles P-C4'-P energy: -42.139
tors. eta vs tors. theta energy: -63.472
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 271
Temperature: 1.100000
Total energy: -711.727410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.727410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.035618 (E_RNA)
where:
Base-Base interactions energy: -436.498
where: short stacking energy: -202.370
Base-Backbone interact. energy: -0.845
local terms energy: -274.692498
where:
bonds (distance) C4'-P energy: -73.464
bonds (distance) P-C4' energy: -51.565
flat angles C4'-P-C4' energy: -61.785
flat angles P-C4'-P energy: -43.122
tors. eta vs tors. theta energy: -44.756
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 271
Temperature: 1.150000
Total energy: -665.600657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.600657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.739261 (E_RNA)
where:
Base-Base interactions energy: -402.645
where: short stacking energy: -195.380
Base-Backbone interact. energy: -1.627
local terms energy: -261.467483
where:
bonds (distance) C4'-P energy: -60.858
bonds (distance) P-C4' energy: -52.424
flat angles C4'-P-C4' energy: -65.714
flat angles P-C4'-P energy: -38.916
tors. eta vs tors. theta energy: -43.556
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 271
Temperature: 1.200000
Total energy: -533.238316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.238316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.559171 (E_RNA)
where:
Base-Base interactions energy: -305.080
where: short stacking energy: -156.714
Base-Backbone interact. energy: -0.837
local terms energy: -227.641730
where:
bonds (distance) C4'-P energy: -54.975
bonds (distance) P-C4' energy: -61.677
flat angles C4'-P-C4' energy: -60.670
flat angles P-C4'-P energy: -30.399
tors. eta vs tors. theta energy: -19.922
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 271
Temperature: 1.250000
Total energy: -453.673499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.673499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.184129 (E_RNA)
where:
Base-Base interactions energy: -257.214
where: short stacking energy: -122.369
Base-Backbone interact. energy: 0.587
local terms energy: -198.557148
where:
bonds (distance) C4'-P energy: -52.130
bonds (distance) P-C4' energy: -50.762
flat angles C4'-P-C4' energy: -48.218
flat angles P-C4'-P energy: -30.642
tors. eta vs tors. theta energy: -16.806
Dist. restrs. and SS energy: 1.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 271
Temperature: 1.300000
Total energy: -456.224895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.224895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.428387 (E_RNA)
where:
Base-Base interactions energy: -232.823
where: short stacking energy: -112.238
Base-Backbone interact. energy: -1.294
local terms energy: -222.312023
where:
bonds (distance) C4'-P energy: -47.035
bonds (distance) P-C4' energy: -72.534
flat angles C4'-P-C4' energy: -57.670
flat angles P-C4'-P energy: -36.916
tors. eta vs tors. theta energy: -8.158
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -446.077558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.077558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.979124 (E_RNA)
where:
Base-Base interactions energy: -242.207
where: short stacking energy: -113.793
Base-Backbone interact. energy: 1.507
local terms energy: -206.278801
where:
bonds (distance) C4'-P energy: -53.684
bonds (distance) P-C4' energy: -63.167
flat angles C4'-P-C4' energy: -54.432
flat angles P-C4'-P energy: -25.002
tors. eta vs tors. theta energy: -9.994
Dist. restrs. and SS energy: 0.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -1062.065369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.065369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.327673 (E_RNA)
where:
Base-Base interactions energy: -698.865
where: short stacking energy: -279.074
Base-Backbone interact. energy: -0.809
local terms energy: -362.653611
where:
bonds (distance) C4'-P energy: -67.915
bonds (distance) P-C4' energy: -76.537
flat angles C4'-P-C4' energy: -80.001
flat angles P-C4'-P energy: -53.526
tors. eta vs tors. theta energy: -84.675
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 272
Temperature: 0.950000
Total energy: -947.834711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.834711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.049972 (E_RNA)
where:
Base-Base interactions energy: -597.048
where: short stacking energy: -273.390
Base-Backbone interact. energy: -0.895
local terms energy: -350.107449
where:
bonds (distance) C4'-P energy: -67.886
bonds (distance) P-C4' energy: -70.997
flat angles C4'-P-C4' energy: -72.316
flat angles P-C4'-P energy: -48.086
tors. eta vs tors. theta energy: -90.822
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 272
Temperature: 1.000000
Total energy: -958.267005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.267005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.336946 (E_RNA)
where:
Base-Base interactions energy: -632.715
where: short stacking energy: -305.158
Base-Backbone interact. energy: -1.397
local terms energy: -324.224607
where:
bonds (distance) C4'-P energy: -67.643
bonds (distance) P-C4' energy: -72.921
flat angles C4'-P-C4' energy: -65.519
flat angles P-C4'-P energy: -35.933
tors. eta vs tors. theta energy: -82.209
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 272
Temperature: 1.050000
Total energy: -803.300117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.300117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.429666 (E_RNA)
where:
Base-Base interactions energy: -518.945
where: short stacking energy: -218.395
Base-Backbone interact. energy: -0.996
local terms energy: -283.489083
where:
bonds (distance) C4'-P energy: -56.982
bonds (distance) P-C4' energy: -59.001
flat angles C4'-P-C4' energy: -69.610
flat angles P-C4'-P energy: -39.067
tors. eta vs tors. theta energy: -58.829
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 272
Temperature: 1.100000
Total energy: -715.159203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.159203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.414347 (E_RNA)
where:
Base-Base interactions energy: -441.538
where: short stacking energy: -214.745
Base-Backbone interact. energy: -0.286
local terms energy: -273.590664
where:
bonds (distance) C4'-P energy: -50.507
bonds (distance) P-C4' energy: -62.263
flat angles C4'-P-C4' energy: -67.948
flat angles P-C4'-P energy: -37.704
tors. eta vs tors. theta energy: -55.169
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 272
Temperature: 1.150000
Total energy: -667.742488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.742488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.228615 (E_RNA)
where:
Base-Base interactions energy: -386.388
where: short stacking energy: -196.511
Base-Backbone interact. energy: -1.975
local terms energy: -279.865580
where:
bonds (distance) C4'-P energy: -59.717
bonds (distance) P-C4' energy: -68.398
flat angles C4'-P-C4' energy: -71.574
flat angles P-C4'-P energy: -38.640
tors. eta vs tors. theta energy: -41.536
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 272
Temperature: 1.200000
Total energy: -533.834608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.834608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.576458 (E_RNA)
where:
Base-Base interactions energy: -302.451
where: short stacking energy: -172.415
Base-Backbone interact. energy: -1.573
local terms energy: -230.552429
where:
bonds (distance) C4'-P energy: -61.940
bonds (distance) P-C4' energy: -44.716
flat angles C4'-P-C4' energy: -57.085
flat angles P-C4'-P energy: -35.887
tors. eta vs tors. theta energy: -30.924
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 272
Temperature: 1.250000
Total energy: -456.484434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.484434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.840373 (E_RNA)
where:
Base-Base interactions energy: -236.077
where: short stacking energy: -98.642
Base-Backbone interact. energy: -1.836
local terms energy: -218.927403
where:
bonds (distance) C4'-P energy: -54.634
bonds (distance) P-C4' energy: -63.133
flat angles C4'-P-C4' energy: -65.857
flat angles P-C4'-P energy: -32.074
tors. eta vs tors. theta energy: -3.229
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 272
Temperature: 1.300000
Total energy: -470.729590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.729590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.124215 (E_RNA)
where:
Base-Base interactions energy: -260.895
where: short stacking energy: -106.931
Base-Backbone interact. energy: 1.285
local terms energy: -211.514799
where:
bonds (distance) C4'-P energy: -58.427
bonds (distance) P-C4' energy: -58.019
flat angles C4'-P-C4' energy: -49.210
flat angles P-C4'-P energy: -32.842
tors. eta vs tors. theta energy: -13.016
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -442.889507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.889507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.295410 (E_RNA)
where:
Base-Base interactions energy: -239.415
where: short stacking energy: -100.331
Base-Backbone interact. energy: -1.726
local terms energy: -202.155168
where:
bonds (distance) C4'-P energy: -66.163
bonds (distance) P-C4' energy: -46.552
flat angles C4'-P-C4' energy: -52.022
flat angles P-C4'-P energy: -45.884
tors. eta vs tors. theta energy: 8.466
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -1052.114827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.114827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.433800 (E_RNA)
where:
Base-Base interactions energy: -708.279
where: short stacking energy: -292.858
Base-Backbone interact. energy: -4.396
local terms energy: -339.758819
where:
bonds (distance) C4'-P energy: -66.918
bonds (distance) P-C4' energy: -62.544
flat angles C4'-P-C4' energy: -73.154
flat angles P-C4'-P energy: -59.270
tors. eta vs tors. theta energy: -77.873
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 273
Temperature: 0.950000
Total energy: -949.337823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.337823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.813276 (E_RNA)
where:
Base-Base interactions energy: -611.891
where: short stacking energy: -262.821
Base-Backbone interact. energy: -0.100
local terms energy: -337.822428
where:
bonds (distance) C4'-P energy: -64.838
bonds (distance) P-C4' energy: -60.417
flat angles C4'-P-C4' energy: -75.320
flat angles P-C4'-P energy: -51.152
tors. eta vs tors. theta energy: -86.096
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 273
Temperature: 1.000000
Total energy: -978.620329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.620329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.658599 (E_RNA)
where:
Base-Base interactions energy: -639.348
where: short stacking energy: -285.615
Base-Backbone interact. energy: 0.064
local terms energy: -339.374399
where:
bonds (distance) C4'-P energy: -63.550
bonds (distance) P-C4' energy: -56.766
flat angles C4'-P-C4' energy: -80.035
flat angles P-C4'-P energy: -51.703
tors. eta vs tors. theta energy: -87.320
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 273
Temperature: 1.050000
Total energy: -807.763695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.763695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.855686 (E_RNA)
where:
Base-Base interactions energy: -495.553
where: short stacking energy: -229.688
Base-Backbone interact. energy: -1.887
local terms energy: -310.416336
where:
bonds (distance) C4'-P energy: -68.418
bonds (distance) P-C4' energy: -69.038
flat angles C4'-P-C4' energy: -65.529
flat angles P-C4'-P energy: -37.436
tors. eta vs tors. theta energy: -69.996
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 273
Temperature: 1.100000
Total energy: -686.762934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.762934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.895333 (E_RNA)
where:
Base-Base interactions energy: -419.195
where: short stacking energy: -214.559
Base-Backbone interact. energy: -0.820
local terms energy: -266.879645
where:
bonds (distance) C4'-P energy: -40.724
bonds (distance) P-C4' energy: -62.837
flat angles C4'-P-C4' energy: -65.978
flat angles P-C4'-P energy: -38.924
tors. eta vs tors. theta energy: -58.417
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 273
Temperature: 1.150000
Total energy: -656.377109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.377109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.147128 (E_RNA)
where:
Base-Base interactions energy: -380.028
where: short stacking energy: -211.198
Base-Backbone interact. energy: -0.659
local terms energy: -276.460634
where:
bonds (distance) C4'-P energy: -56.968
bonds (distance) P-C4' energy: -58.976
flat angles C4'-P-C4' energy: -71.120
flat angles P-C4'-P energy: -43.343
tors. eta vs tors. theta energy: -46.053
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 273
Temperature: 1.200000
Total energy: -539.611087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.611087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.231680 (E_RNA)
where:
Base-Base interactions energy: -295.843
where: short stacking energy: -140.954
Base-Backbone interact. energy: -1.108
local terms energy: -243.280598
where:
bonds (distance) C4'-P energy: -63.237
bonds (distance) P-C4' energy: -59.032
flat angles C4'-P-C4' energy: -60.950
flat angles P-C4'-P energy: -36.905
tors. eta vs tors. theta energy: -23.156
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 273
Temperature: 1.250000
Total energy: -478.387150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.387150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.865283 (E_RNA)
where:
Base-Base interactions energy: -259.216
where: short stacking energy: -117.275
Base-Backbone interact. energy: -1.587
local terms energy: -218.061663
where:
bonds (distance) C4'-P energy: -54.383
bonds (distance) P-C4' energy: -54.023
flat angles C4'-P-C4' energy: -66.288
flat angles P-C4'-P energy: -31.685
tors. eta vs tors. theta energy: -11.683
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 273
Temperature: 1.300000
Total energy: -425.569633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.569633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.340035 (E_RNA)
where:
Base-Base interactions energy: -201.959
where: short stacking energy: -92.361
Base-Backbone interact. energy: -2.761
local terms energy: -221.620439
where:
bonds (distance) C4'-P energy: -72.422
bonds (distance) P-C4' energy: -51.853
flat angles C4'-P-C4' energy: -49.902
flat angles P-C4'-P energy: -39.822
tors. eta vs tors. theta energy: -7.621
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -417.921054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.921054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.370515 (E_RNA)
where:
Base-Base interactions energy: -206.459
where: short stacking energy: -98.272
Base-Backbone interact. energy: 5.200
local terms energy: -217.110822
where:
bonds (distance) C4'-P energy: -63.746
bonds (distance) P-C4' energy: -57.898
flat angles C4'-P-C4' energy: -63.742
flat angles P-C4'-P energy: -36.243
tors. eta vs tors. theta energy: 4.518
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -1034.724052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.724052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.958903 (E_RNA)
where:
Base-Base interactions energy: -685.295
where: short stacking energy: -272.416
Base-Backbone interact. energy: -0.588
local terms energy: -349.075962
where:
bonds (distance) C4'-P energy: -76.932
bonds (distance) P-C4' energy: -71.420
flat angles C4'-P-C4' energy: -73.965
flat angles P-C4'-P energy: -54.703
tors. eta vs tors. theta energy: -72.057
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 274
Temperature: 0.950000
Total energy: -954.611179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.611179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.986700 (E_RNA)
where:
Base-Base interactions energy: -635.028
where: short stacking energy: -285.849
Base-Backbone interact. energy: -0.446
local terms energy: -319.512608
where:
bonds (distance) C4'-P energy: -57.981
bonds (distance) P-C4' energy: -65.624
flat angles C4'-P-C4' energy: -66.720
flat angles P-C4'-P energy: -45.667
tors. eta vs tors. theta energy: -83.521
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 274
Temperature: 1.000000
Total energy: -990.030241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.030241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.692952 (E_RNA)
where:
Base-Base interactions energy: -646.509
where: short stacking energy: -267.894
Base-Backbone interact. energy: -1.206
local terms energy: -342.978677
where:
bonds (distance) C4'-P energy: -70.189
bonds (distance) P-C4' energy: -64.021
flat angles C4'-P-C4' energy: -71.903
flat angles P-C4'-P energy: -47.711
tors. eta vs tors. theta energy: -89.154
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 274
Temperature: 1.050000
Total energy: -780.577576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.577576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.859868 (E_RNA)
where:
Base-Base interactions energy: -473.038
where: short stacking energy: -234.687
Base-Backbone interact. energy: 0.014
local terms energy: -307.835096
where:
bonds (distance) C4'-P energy: -68.457
bonds (distance) P-C4' energy: -62.830
flat angles C4'-P-C4' energy: -68.767
flat angles P-C4'-P energy: -41.213
tors. eta vs tors. theta energy: -66.568
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 274
Temperature: 1.100000
Total energy: -692.219827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.219827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.566314 (E_RNA)
where:
Base-Base interactions energy: -394.334
where: short stacking energy: -194.053
Base-Backbone interact. energy: -1.878
local terms energy: -296.354009
where:
bonds (distance) C4'-P energy: -69.779
bonds (distance) P-C4' energy: -66.983
flat angles C4'-P-C4' energy: -72.261
flat angles P-C4'-P energy: -44.487
tors. eta vs tors. theta energy: -42.844
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 274
Temperature: 1.150000
Total energy: -662.969175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.969175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.275008 (E_RNA)
where:
Base-Base interactions energy: -388.141
where: short stacking energy: -189.835
Base-Backbone interact. energy: -0.078
local terms energy: -275.055495
where:
bonds (distance) C4'-P energy: -47.518
bonds (distance) P-C4' energy: -66.056
flat angles C4'-P-C4' energy: -66.319
flat angles P-C4'-P energy: -41.162
tors. eta vs tors. theta energy: -54.001
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 274
Temperature: 1.200000
Total energy: -530.806889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.806889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.933809 (E_RNA)
where:
Base-Base interactions energy: -290.253
where: short stacking energy: -164.504
Base-Backbone interact. energy: 1.156
local terms energy: -241.836835
where:
bonds (distance) C4'-P energy: -39.944
bonds (distance) P-C4' energy: -67.787
flat angles C4'-P-C4' energy: -52.826
flat angles P-C4'-P energy: -48.506
tors. eta vs tors. theta energy: -32.773
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 274
Temperature: 1.250000
Total energy: -508.016589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.016589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.235943 (E_RNA)
where:
Base-Base interactions energy: -278.006
where: short stacking energy: -151.664
Base-Backbone interact. energy: 2.054
local terms energy: -233.283847
where:
bonds (distance) C4'-P energy: -63.305
bonds (distance) P-C4' energy: -58.958
flat angles C4'-P-C4' energy: -58.333
flat angles P-C4'-P energy: -40.329
tors. eta vs tors. theta energy: -12.358
Dist. restrs. and SS energy: 1.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 274
Temperature: 1.300000
Total energy: -449.504139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.504139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.522891 (E_RNA)
where:
Base-Base interactions energy: -250.738
where: short stacking energy: -129.645
Base-Backbone interact. energy: -1.218
local terms energy: -197.566768
where:
bonds (distance) C4'-P energy: -53.852
bonds (distance) P-C4' energy: -55.071
flat angles C4'-P-C4' energy: -48.417
flat angles P-C4'-P energy: -27.002
tors. eta vs tors. theta energy: -13.224
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -416.082319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.082319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.413257 (E_RNA)
where:
Base-Base interactions energy: -233.327
where: short stacking energy: -113.012
Base-Backbone interact. energy: 7.082
local terms energy: -190.168384
where:
bonds (distance) C4'-P energy: -43.784
bonds (distance) P-C4' energy: -65.454
flat angles C4'-P-C4' energy: -49.947
flat angles P-C4'-P energy: -22.336
tors. eta vs tors. theta energy: -8.649
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -1018.492518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.492518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.010996 (E_RNA)
where:
Base-Base interactions energy: -662.271
where: short stacking energy: -279.325
Base-Backbone interact. energy: -2.487
local terms energy: -354.252616
where:
bonds (distance) C4'-P energy: -70.639
bonds (distance) P-C4' energy: -69.490
flat angles C4'-P-C4' energy: -77.091
flat angles P-C4'-P energy: -56.816
tors. eta vs tors. theta energy: -80.216
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 275
Temperature: 0.950000
Total energy: -1022.537641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.537641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.688732 (E_RNA)
where:
Base-Base interactions energy: -671.823
where: short stacking energy: -309.865
Base-Backbone interact. energy: 2.254
local terms energy: -353.119949
where:
bonds (distance) C4'-P energy: -67.367
bonds (distance) P-C4' energy: -63.298
flat angles C4'-P-C4' energy: -77.785
flat angles P-C4'-P energy: -47.781
tors. eta vs tors. theta energy: -96.889
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 275
Temperature: 1.000000
Total energy: -950.147229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.147229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.367374 (E_RNA)
where:
Base-Base interactions energy: -616.125
where: short stacking energy: -282.989
Base-Backbone interact. energy: -0.119
local terms energy: -334.123440
where:
bonds (distance) C4'-P energy: -60.562
bonds (distance) P-C4' energy: -63.586
flat angles C4'-P-C4' energy: -71.808
flat angles P-C4'-P energy: -48.467
tors. eta vs tors. theta energy: -89.700
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 275
Temperature: 1.050000
Total energy: -792.307155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.307155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.578165 (E_RNA)
where:
Base-Base interactions energy: -481.756
where: short stacking energy: -224.110
Base-Backbone interact. energy: 2.714
local terms energy: -313.536744
where:
bonds (distance) C4'-P energy: -63.564
bonds (distance) P-C4' energy: -69.184
flat angles C4'-P-C4' energy: -75.483
flat angles P-C4'-P energy: -44.214
tors. eta vs tors. theta energy: -61.091
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 275
Temperature: 1.100000
Total energy: -716.316213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.316213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.590279 (E_RNA)
where:
Base-Base interactions energy: -430.606
where: short stacking energy: -204.599
Base-Backbone interact. energy: 2.700
local terms energy: -288.683717
where:
bonds (distance) C4'-P energy: -72.773
bonds (distance) P-C4' energy: -61.630
flat angles C4'-P-C4' energy: -64.022
flat angles P-C4'-P energy: -34.442
tors. eta vs tors. theta energy: -55.816
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 275
Temperature: 1.150000
Total energy: -656.687788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.687788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.109415 (E_RNA)
where:
Base-Base interactions energy: -390.146
where: short stacking energy: -165.438
Base-Backbone interact. energy: -1.787
local terms energy: -265.177019
where:
bonds (distance) C4'-P energy: -56.389
bonds (distance) P-C4' energy: -70.320
flat angles C4'-P-C4' energy: -66.362
flat angles P-C4'-P energy: -31.288
tors. eta vs tors. theta energy: -40.818
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 275
Temperature: 1.200000
Total energy: -528.782036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.782036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.023185 (E_RNA)
where:
Base-Base interactions energy: -302.604
where: short stacking energy: -140.046
Base-Backbone interact. energy: -0.048
local terms energy: -227.371004
where:
bonds (distance) C4'-P energy: -58.269
bonds (distance) P-C4' energy: -64.923
flat angles C4'-P-C4' energy: -55.545
flat angles P-C4'-P energy: -25.759
tors. eta vs tors. theta energy: -22.875
Dist. restrs. and SS energy: 1.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 275
Temperature: 1.250000
Total energy: -477.274510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.274510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.467577 (E_RNA)
where:
Base-Base interactions energy: -262.442
where: short stacking energy: -133.404
Base-Backbone interact. energy: 0.896
local terms energy: -215.921416
where:
bonds (distance) C4'-P energy: -59.259
bonds (distance) P-C4' energy: -55.003
flat angles C4'-P-C4' energy: -54.780
flat angles P-C4'-P energy: -29.250
tors. eta vs tors. theta energy: -17.630
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 275
Temperature: 1.300000
Total energy: -432.329823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.329823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.452050 (E_RNA)
where:
Base-Base interactions energy: -231.332
where: short stacking energy: -118.392
Base-Backbone interact. energy: 1.241
local terms energy: -202.360828
where:
bonds (distance) C4'-P energy: -49.987
bonds (distance) P-C4' energy: -70.108
flat angles C4'-P-C4' energy: -51.882
flat angles P-C4'-P energy: -29.144
tors. eta vs tors. theta energy: -1.240
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -410.179295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.179295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.527529 (E_RNA)
where:
Base-Base interactions energy: -195.446
where: short stacking energy: -101.795
Base-Backbone interact. energy: -0.100
local terms energy: -214.981699
where:
bonds (distance) C4'-P energy: -43.499
bonds (distance) P-C4' energy: -67.324
flat angles C4'-P-C4' energy: -44.397
flat angles P-C4'-P energy: -41.888
tors. eta vs tors. theta energy: -17.874
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -1042.725119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.725119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.891125 (E_RNA)
where:
Base-Base interactions energy: -686.083
where: short stacking energy: -266.607
Base-Backbone interact. energy: -1.749
local terms energy: -355.059614
where:
bonds (distance) C4'-P energy: -70.903
bonds (distance) P-C4' energy: -71.657
flat angles C4'-P-C4' energy: -82.213
flat angles P-C4'-P energy: -55.173
tors. eta vs tors. theta energy: -75.114
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 276
Temperature: 0.950000
Total energy: -998.680704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.680704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.841330 (E_RNA)
where:
Base-Base interactions energy: -666.816
where: short stacking energy: -290.792
Base-Backbone interact. energy: -1.245
local terms energy: -330.780974
where:
bonds (distance) C4'-P energy: -65.493
bonds (distance) P-C4' energy: -57.616
flat angles C4'-P-C4' energy: -71.467
flat angles P-C4'-P energy: -46.854
tors. eta vs tors. theta energy: -89.351
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 276
Temperature: 1.000000
Total energy: -907.707018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.707018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.095165 (E_RNA)
where:
Base-Base interactions energy: -597.586
where: short stacking energy: -258.110
Base-Backbone interact. energy: 0.980
local terms energy: -311.488386
where:
bonds (distance) C4'-P energy: -51.608
bonds (distance) P-C4' energy: -67.100
flat angles C4'-P-C4' energy: -71.493
flat angles P-C4'-P energy: -42.665
tors. eta vs tors. theta energy: -78.622
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 276
Temperature: 1.050000
Total energy: -818.921582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.921582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.306276 (E_RNA)
where:
Base-Base interactions energy: -517.418
where: short stacking energy: -238.155
Base-Backbone interact. energy: -1.246
local terms energy: -300.642315
where:
bonds (distance) C4'-P energy: -52.473
bonds (distance) P-C4' energy: -72.034
flat angles C4'-P-C4' energy: -59.571
flat angles P-C4'-P energy: -43.939
tors. eta vs tors. theta energy: -72.624
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 276
Temperature: 1.100000
Total energy: -682.603234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.603234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.264438 (E_RNA)
where:
Base-Base interactions energy: -407.996
where: short stacking energy: -170.000
Base-Backbone interact. energy: -0.619
local terms energy: -274.649758
where:
bonds (distance) C4'-P energy: -58.893
bonds (distance) P-C4' energy: -75.971
flat angles C4'-P-C4' energy: -66.735
flat angles P-C4'-P energy: -39.969
tors. eta vs tors. theta energy: -33.082
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 276
Temperature: 1.150000
Total energy: -610.860893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.860893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.477231 (E_RNA)
where:
Base-Base interactions energy: -343.368
where: short stacking energy: -185.364
Base-Backbone interact. energy: 2.268
local terms energy: -270.377651
where:
bonds (distance) C4'-P energy: -69.553
bonds (distance) P-C4' energy: -64.209
flat angles C4'-P-C4' energy: -65.682
flat angles P-C4'-P energy: -32.743
tors. eta vs tors. theta energy: -38.190
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 276
Temperature: 1.200000
Total energy: -553.372559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.372559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.406755 (E_RNA)
where:
Base-Base interactions energy: -326.850
where: short stacking energy: -175.046
Base-Backbone interact. energy: -0.031
local terms energy: -227.525846
where:
bonds (distance) C4'-P energy: -65.805
bonds (distance) P-C4' energy: -50.497
flat angles C4'-P-C4' energy: -49.918
flat angles P-C4'-P energy: -38.893
tors. eta vs tors. theta energy: -22.412
Dist. restrs. and SS energy: 1.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 276
Temperature: 1.250000
Total energy: -476.979267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.979267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.086598 (E_RNA)
where:
Base-Base interactions energy: -278.269
where: short stacking energy: -130.360
Base-Backbone interact. energy: 2.533
local terms energy: -201.350947
where:
bonds (distance) C4'-P energy: -43.818
bonds (distance) P-C4' energy: -66.863
flat angles C4'-P-C4' energy: -42.205
flat angles P-C4'-P energy: -42.129
tors. eta vs tors. theta energy: -6.336
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 276
Temperature: 1.300000
Total energy: -452.118568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.118568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.055657 (E_RNA)
where:
Base-Base interactions energy: -246.565
where: short stacking energy: -115.969
Base-Backbone interact. energy: -2.157
local terms energy: -204.334029
where:
bonds (distance) C4'-P energy: -58.702
bonds (distance) P-C4' energy: -43.876
flat angles C4'-P-C4' energy: -57.491
flat angles P-C4'-P energy: -26.450
tors. eta vs tors. theta energy: -17.815
Dist. restrs. and SS energy: 0.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -423.674065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.674065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.798684 (E_RNA)
where:
Base-Base interactions energy: -241.195
where: short stacking energy: -117.433
Base-Backbone interact. energy: -1.381
local terms energy: -181.222864
where:
bonds (distance) C4'-P energy: -60.933
bonds (distance) P-C4' energy: -43.048
flat angles C4'-P-C4' energy: -50.599
flat angles P-C4'-P energy: -22.442
tors. eta vs tors. theta energy: -4.201
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -1033.872192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.872192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.125270 (E_RNA)
where:
Base-Base interactions energy: -693.299
where: short stacking energy: -282.457
Base-Backbone interact. energy: 2.412
local terms energy: -343.238423
where:
bonds (distance) C4'-P energy: -72.726
bonds (distance) P-C4' energy: -65.961
flat angles C4'-P-C4' energy: -73.313
flat angles P-C4'-P energy: -50.112
tors. eta vs tors. theta energy: -81.126
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 277
Temperature: 0.950000
Total energy: -1019.078371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.078371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.225637 (E_RNA)
where:
Base-Base interactions energy: -653.666
where: short stacking energy: -294.217
Base-Backbone interact. energy: -1.008
local terms energy: -364.552016
where:
bonds (distance) C4'-P energy: -70.588
bonds (distance) P-C4' energy: -69.816
flat angles C4'-P-C4' energy: -76.469
flat angles P-C4'-P energy: -51.500
tors. eta vs tors. theta energy: -96.178
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 277
Temperature: 1.000000
Total energy: -874.515738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.515738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.874845 (E_RNA)
where:
Base-Base interactions energy: -545.334
where: short stacking energy: -239.791
Base-Backbone interact. energy: -1.176
local terms energy: -328.364427
where:
bonds (distance) C4'-P energy: -69.751
bonds (distance) P-C4' energy: -68.048
flat angles C4'-P-C4' energy: -67.971
flat angles P-C4'-P energy: -49.970
tors. eta vs tors. theta energy: -72.624
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 277
Temperature: 1.050000
Total energy: -801.051494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.051494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.541607 (E_RNA)
where:
Base-Base interactions energy: -493.404
where: short stacking energy: -233.404
Base-Backbone interact. energy: -0.819
local terms energy: -307.319169
where:
bonds (distance) C4'-P energy: -59.126
bonds (distance) P-C4' energy: -65.576
flat angles C4'-P-C4' energy: -78.363
flat angles P-C4'-P energy: -41.079
tors. eta vs tors. theta energy: -63.176
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 277
Temperature: 1.100000
Total energy: -672.404074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.404074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.617806 (E_RNA)
where:
Base-Base interactions energy: -389.347
where: short stacking energy: -191.562
Base-Backbone interact. energy: 2.802
local terms energy: -286.072980
where:
bonds (distance) C4'-P energy: -55.836
bonds (distance) P-C4' energy: -71.486
flat angles C4'-P-C4' energy: -70.189
flat angles P-C4'-P energy: -39.661
tors. eta vs tors. theta energy: -48.901
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 277
Temperature: 1.150000
Total energy: -645.000183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.000183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.646381 (E_RNA)
where:
Base-Base interactions energy: -378.587
where: short stacking energy: -196.471
Base-Backbone interact. energy: 3.957
local terms energy: -271.016689
where:
bonds (distance) C4'-P energy: -57.182
bonds (distance) P-C4' energy: -56.609
flat angles C4'-P-C4' energy: -62.822
flat angles P-C4'-P energy: -45.642
tors. eta vs tors. theta energy: -48.761
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 277
Temperature: 1.200000
Total energy: -567.251096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.251096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.445143 (E_RNA)
where:
Base-Base interactions energy: -337.557
where: short stacking energy: -160.012
Base-Backbone interact. energy: -1.263
local terms energy: -228.624687
where:
bonds (distance) C4'-P energy: -56.696
bonds (distance) P-C4' energy: -58.749
flat angles C4'-P-C4' energy: -47.615
flat angles P-C4'-P energy: -42.471
tors. eta vs tors. theta energy: -23.094
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 277
Temperature: 1.250000
Total energy: -474.307265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.307265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.872236 (E_RNA)
where:
Base-Base interactions energy: -236.240
where: short stacking energy: -122.813
Base-Backbone interact. energy: -1.406
local terms energy: -237.225981
where:
bonds (distance) C4'-P energy: -63.919
bonds (distance) P-C4' energy: -51.780
flat angles C4'-P-C4' energy: -58.961
flat angles P-C4'-P energy: -46.511
tors. eta vs tors. theta energy: -16.055
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 277
Temperature: 1.300000
Total energy: -457.788087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.788087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.648920 (E_RNA)
where:
Base-Base interactions energy: -227.018
where: short stacking energy: -122.943
Base-Backbone interact. energy: -2.443
local terms energy: -229.187979
where:
bonds (distance) C4'-P energy: -57.932
bonds (distance) P-C4' energy: -63.485
flat angles C4'-P-C4' energy: -50.177
flat angles P-C4'-P energy: -34.079
tors. eta vs tors. theta energy: -23.515
Dist. restrs. and SS energy: 0.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -425.696641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.696641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.134766 (E_RNA)
where:
Base-Base interactions energy: -212.618
where: short stacking energy: -103.700
Base-Backbone interact. energy: -3.111
local terms energy: -210.405000
where:
bonds (distance) C4'-P energy: -50.553
bonds (distance) P-C4' energy: -61.398
flat angles C4'-P-C4' energy: -56.754
flat angles P-C4'-P energy: -21.534
tors. eta vs tors. theta energy: -20.166
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -1062.146306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.146306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.364679 (E_RNA)
where:
Base-Base interactions energy: -722.927
where: short stacking energy: -325.064
Base-Backbone interact. energy: -0.980
local terms energy: -338.457250
where:
bonds (distance) C4'-P energy: -62.644
bonds (distance) P-C4' energy: -65.025
flat angles C4'-P-C4' energy: -74.917
flat angles P-C4'-P energy: -40.824
tors. eta vs tors. theta energy: -95.048
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 278
Temperature: 0.950000
Total energy: -984.878450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.878450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.996615 (E_RNA)
where:
Base-Base interactions energy: -667.429
where: short stacking energy: -264.075
Base-Backbone interact. energy: 1.326
local terms energy: -318.893710
where:
bonds (distance) C4'-P energy: -70.024
bonds (distance) P-C4' energy: -57.239
flat angles C4'-P-C4' energy: -71.679
flat angles P-C4'-P energy: -47.779
tors. eta vs tors. theta energy: -72.172
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 278
Temperature: 1.000000
Total energy: -914.764871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.764871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.904267 (E_RNA)
where:
Base-Base interactions energy: -579.795
where: short stacking energy: -261.304
Base-Backbone interact. energy: -1.156
local terms energy: -333.953426
where:
bonds (distance) C4'-P energy: -70.411
bonds (distance) P-C4' energy: -68.951
flat angles C4'-P-C4' energy: -65.619
flat angles P-C4'-P energy: -47.107
tors. eta vs tors. theta energy: -81.866
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 278
Temperature: 1.050000
Total energy: -789.280691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.280691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.395436 (E_RNA)
where:
Base-Base interactions energy: -500.452
where: short stacking energy: -221.993
Base-Backbone interact. energy: -1.703
local terms energy: -287.240275
where:
bonds (distance) C4'-P energy: -64.885
bonds (distance) P-C4' energy: -59.436
flat angles C4'-P-C4' energy: -60.962
flat angles P-C4'-P energy: -46.747
tors. eta vs tors. theta energy: -55.210
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 278
Temperature: 1.100000
Total energy: -701.883139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.883139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.029586 (E_RNA)
where:
Base-Base interactions energy: -431.718
where: short stacking energy: -213.476
Base-Backbone interact. energy: -0.438
local terms energy: -269.873102
where:
bonds (distance) C4'-P energy: -60.721
bonds (distance) P-C4' energy: -57.538
flat angles C4'-P-C4' energy: -59.688
flat angles P-C4'-P energy: -40.191
tors. eta vs tors. theta energy: -51.734
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 278
Temperature: 1.150000
Total energy: -587.041880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.041880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.313726 (E_RNA)
where:
Base-Base interactions energy: -347.966
where: short stacking energy: -144.409
Base-Backbone interact. energy: -1.827
local terms energy: -237.521533
where:
bonds (distance) C4'-P energy: -52.173
bonds (distance) P-C4' energy: -62.026
flat angles C4'-P-C4' energy: -67.032
flat angles P-C4'-P energy: -36.703
tors. eta vs tors. theta energy: -19.587
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 278
Temperature: 1.200000
Total energy: -522.482183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.482183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.703663 (E_RNA)
where:
Base-Base interactions energy: -311.607
where: short stacking energy: -144.025
Base-Backbone interact. energy: -1.349
local terms energy: -209.748096
where:
bonds (distance) C4'-P energy: -53.139
bonds (distance) P-C4' energy: -49.347
flat angles C4'-P-C4' energy: -59.460
flat angles P-C4'-P energy: -30.418
tors. eta vs tors. theta energy: -17.384
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 278
Temperature: 1.250000
Total energy: -470.114240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.114240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.433415 (E_RNA)
where:
Base-Base interactions energy: -249.885
where: short stacking energy: -128.609
Base-Backbone interact. energy: -0.863
local terms energy: -219.685160
where:
bonds (distance) C4'-P energy: -60.584
bonds (distance) P-C4' energy: -54.077
flat angles C4'-P-C4' energy: -52.076
flat angles P-C4'-P energy: -42.164
tors. eta vs tors. theta energy: -10.785
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 278
Temperature: 1.300000
Total energy: -460.339967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.339967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.498055 (E_RNA)
where:
Base-Base interactions energy: -235.485
where: short stacking energy: -124.714
Base-Backbone interact. energy: 0.666
local terms energy: -225.678257
where:
bonds (distance) C4'-P energy: -46.296
bonds (distance) P-C4' energy: -60.385
flat angles C4'-P-C4' energy: -63.975
flat angles P-C4'-P energy: -41.087
tors. eta vs tors. theta energy: -13.936
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -448.727657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.727657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.235762 (E_RNA)
where:
Base-Base interactions energy: -234.147
where: short stacking energy: -97.292
Base-Backbone interact. energy: -3.616
local terms energy: -211.472798
where:
bonds (distance) C4'-P energy: -65.122
bonds (distance) P-C4' energy: -62.903
flat angles C4'-P-C4' energy: -50.289
flat angles P-C4'-P energy: -28.814
tors. eta vs tors. theta energy: -4.345
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -1047.825463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.825463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.883186 (E_RNA)
where:
Base-Base interactions energy: -690.395
where: short stacking energy: -291.834
Base-Backbone interact. energy: 1.732
local terms energy: -359.220413
where:
bonds (distance) C4'-P energy: -70.703
bonds (distance) P-C4' energy: -72.163
flat angles C4'-P-C4' energy: -75.205
flat angles P-C4'-P energy: -47.455
tors. eta vs tors. theta energy: -93.695
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 279
Temperature: 0.950000
Total energy: -1013.707310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.707310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.054936 (E_RNA)
where:
Base-Base interactions energy: -694.001
where: short stacking energy: -293.746
Base-Backbone interact. energy: 4.228
local terms energy: -324.281916
where:
bonds (distance) C4'-P energy: -59.266
bonds (distance) P-C4' energy: -67.438
flat angles C4'-P-C4' energy: -70.348
flat angles P-C4'-P energy: -49.399
tors. eta vs tors. theta energy: -77.831
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 279
Temperature: 1.000000
Total energy: -941.372592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.372592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.469330 (E_RNA)
where:
Base-Base interactions energy: -614.303
where: short stacking energy: -258.330
Base-Backbone interact. energy: -0.808
local terms energy: -326.358253
where:
bonds (distance) C4'-P energy: -63.001
bonds (distance) P-C4' energy: -70.440
flat angles C4'-P-C4' energy: -62.017
flat angles P-C4'-P energy: -49.334
tors. eta vs tors. theta energy: -81.566
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 279
Temperature: 1.050000
Total energy: -828.205771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.205771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.229131 (E_RNA)
where:
Base-Base interactions energy: -516.509
where: short stacking energy: -235.531
Base-Backbone interact. energy: -0.891
local terms energy: -310.829595
where:
bonds (distance) C4'-P energy: -61.773
bonds (distance) P-C4' energy: -69.088
flat angles C4'-P-C4' energy: -73.219
flat angles P-C4'-P energy: -47.568
tors. eta vs tors. theta energy: -59.182
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 279
Temperature: 1.100000
Total energy: -711.579040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.579040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.952277 (E_RNA)
where:
Base-Base interactions energy: -407.680
where: short stacking energy: -193.301
Base-Backbone interact. energy: -1.928
local terms energy: -302.344053
where:
bonds (distance) C4'-P energy: -68.403
bonds (distance) P-C4' energy: -73.826
flat angles C4'-P-C4' energy: -70.577
flat angles P-C4'-P energy: -34.468
tors. eta vs tors. theta energy: -55.070
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 279
Temperature: 1.150000
Total energy: -563.753581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.753581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.176428 (E_RNA)
where:
Base-Base interactions energy: -330.305
where: short stacking energy: -132.915
Base-Backbone interact. energy: -0.451
local terms energy: -233.420570
where:
bonds (distance) C4'-P energy: -63.394
bonds (distance) P-C4' energy: -54.366
flat angles C4'-P-C4' energy: -47.746
flat angles P-C4'-P energy: -42.950
tors. eta vs tors. theta energy: -24.963
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 279
Temperature: 1.200000
Total energy: -520.718445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.718445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.006670 (E_RNA)
where:
Base-Base interactions energy: -268.328
where: short stacking energy: -131.024
Base-Backbone interact. energy: -1.289
local terms energy: -251.390143
where:
bonds (distance) C4'-P energy: -60.861
bonds (distance) P-C4' energy: -79.493
flat angles C4'-P-C4' energy: -60.733
flat angles P-C4'-P energy: -37.628
tors. eta vs tors. theta energy: -12.676
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 279
Temperature: 1.250000
Total energy: -455.512971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.512971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.046888 (E_RNA)
where:
Base-Base interactions energy: -250.413
where: short stacking energy: -144.624
Base-Backbone interact. energy: 1.593
local terms energy: -207.227336
where:
bonds (distance) C4'-P energy: -58.841
bonds (distance) P-C4' energy: -58.353
flat angles C4'-P-C4' energy: -48.988
flat angles P-C4'-P energy: -23.011
tors. eta vs tors. theta energy: -18.034
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 279
Temperature: 1.300000
Total energy: -444.402528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.402528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.100072 (E_RNA)
where:
Base-Base interactions energy: -219.749
where: short stacking energy: -118.081
Base-Backbone interact. energy: -0.583
local terms energy: -224.768815
where:
bonds (distance) C4'-P energy: -56.462
bonds (distance) P-C4' energy: -64.392
flat angles C4'-P-C4' energy: -57.127
flat angles P-C4'-P energy: -31.622
tors. eta vs tors. theta energy: -15.166
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -423.740291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.740291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.929704 (E_RNA)
where:
Base-Base interactions energy: -239.682
where: short stacking energy: -105.807
Base-Backbone interact. energy: -2.210
local terms energy: -183.037315
where:
bonds (distance) C4'-P energy: -53.099
bonds (distance) P-C4' energy: -53.282
flat angles C4'-P-C4' energy: -45.914
flat angles P-C4'-P energy: -36.833
tors. eta vs tors. theta energy: 6.090
Dist. restrs. and SS energy: 1.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -1080.878559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.878559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.040979 (E_RNA)
where:
Base-Base interactions energy: -720.373
where: short stacking energy: -313.274
Base-Backbone interact. energy: 1.336
local terms energy: -362.003779
where:
bonds (distance) C4'-P energy: -71.263
bonds (distance) P-C4' energy: -67.329
flat angles C4'-P-C4' energy: -75.583
flat angles P-C4'-P energy: -52.185
tors. eta vs tors. theta energy: -95.644
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 280
Temperature: 0.950000
Total energy: -996.184112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.184112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.278493 (E_RNA)
where:
Base-Base interactions energy: -662.739
where: short stacking energy: -281.108
Base-Backbone interact. energy: -2.597
local terms energy: -330.941867
where:
bonds (distance) C4'-P energy: -66.376
bonds (distance) P-C4' energy: -65.710
flat angles C4'-P-C4' energy: -77.468
flat angles P-C4'-P energy: -43.272
tors. eta vs tors. theta energy: -78.116
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 280
Temperature: 1.000000
Total energy: -927.502586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.502586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.682774 (E_RNA)
where:
Base-Base interactions energy: -587.861
where: short stacking energy: -250.416
Base-Backbone interact. energy: -2.481
local terms energy: -337.341164
where:
bonds (distance) C4'-P energy: -64.798
bonds (distance) P-C4' energy: -70.560
flat angles C4'-P-C4' energy: -75.400
flat angles P-C4'-P energy: -48.553
tors. eta vs tors. theta energy: -78.030
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 280
Temperature: 1.050000
Total energy: -811.395709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.395709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.776280 (E_RNA)
where:
Base-Base interactions energy: -482.758
where: short stacking energy: -241.964
Base-Backbone interact. energy: -1.676
local terms energy: -327.341918
where:
bonds (distance) C4'-P energy: -59.268
bonds (distance) P-C4' energy: -74.846
flat angles C4'-P-C4' energy: -70.943
flat angles P-C4'-P energy: -50.090
tors. eta vs tors. theta energy: -72.195
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 280
Temperature: 1.100000
Total energy: -710.957276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.957276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.257084 (E_RNA)
where:
Base-Base interactions energy: -434.791
where: short stacking energy: -204.717
Base-Backbone interact. energy: -0.798
local terms energy: -275.667870
where:
bonds (distance) C4'-P energy: -64.715
bonds (distance) P-C4' energy: -60.009
flat angles C4'-P-C4' energy: -59.450
flat angles P-C4'-P energy: -39.909
tors. eta vs tors. theta energy: -51.585
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 280
Temperature: 1.150000
Total energy: -508.860079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.860079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.860079 (E_RNA)
where:
Base-Base interactions energy: -277.818
where: short stacking energy: -138.082
Base-Backbone interact. energy: -2.340
local terms energy: -228.701495
where:
bonds (distance) C4'-P energy: -55.612
bonds (distance) P-C4' energy: -52.573
flat angles C4'-P-C4' energy: -58.430
flat angles P-C4'-P energy: -50.255
tors. eta vs tors. theta energy: -11.832
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 280
Temperature: 1.200000
Total energy: -488.731891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.731891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.228322 (E_RNA)
where:
Base-Base interactions energy: -267.637
where: short stacking energy: -132.694
Base-Backbone interact. energy: -0.557
local terms energy: -221.034320
where:
bonds (distance) C4'-P energy: -62.352
bonds (distance) P-C4' energy: -68.994
flat angles C4'-P-C4' energy: -51.986
flat angles P-C4'-P energy: -22.726
tors. eta vs tors. theta energy: -14.976
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 280
Temperature: 1.250000
Total energy: -488.362244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.362244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.258740 (E_RNA)
where:
Base-Base interactions energy: -263.284
where: short stacking energy: -135.481
Base-Backbone interact. energy: 0.493
local terms energy: -226.467363
where:
bonds (distance) C4'-P energy: -55.749
bonds (distance) P-C4' energy: -59.478
flat angles C4'-P-C4' energy: -60.686
flat angles P-C4'-P energy: -26.149
tors. eta vs tors. theta energy: -24.405
Dist. restrs. and SS energy: 0.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 280
Temperature: 1.300000
Total energy: -441.303300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.303300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.461928 (E_RNA)
where:
Base-Base interactions energy: -218.987
where: short stacking energy: -112.564
Base-Backbone interact. energy: 3.751
local terms energy: -226.225674
where:
bonds (distance) C4'-P energy: -59.338
bonds (distance) P-C4' energy: -63.980
flat angles C4'-P-C4' energy: -55.703
flat angles P-C4'-P energy: -39.036
tors. eta vs tors. theta energy: -8.169
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -469.658605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.658605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.121953 (E_RNA)
where:
Base-Base interactions energy: -268.351
where: short stacking energy: -142.480
Base-Backbone interact. energy: -1.278
local terms energy: -200.492896
where:
bonds (distance) C4'-P energy: -60.330
bonds (distance) P-C4' energy: -43.549
flat angles C4'-P-C4' energy: -58.284
flat angles P-C4'-P energy: -23.475
tors. eta vs tors. theta energy: -14.854
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -1071.428745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.428745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.865520 (E_RNA)
where:
Base-Base interactions energy: -712.433
where: short stacking energy: -313.874
Base-Backbone interact. energy: -0.815
local terms energy: -358.617546
where:
bonds (distance) C4'-P energy: -70.017
bonds (distance) P-C4' energy: -70.935
flat angles C4'-P-C4' energy: -66.378
flat angles P-C4'-P energy: -53.423
tors. eta vs tors. theta energy: -97.866
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 281
Temperature: 0.950000
Total energy: -1017.781252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.781252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.042498 (E_RNA)
where:
Base-Base interactions energy: -674.570
where: short stacking energy: -288.214
Base-Backbone interact. energy: -1.461
local terms energy: -342.011826
where:
bonds (distance) C4'-P energy: -60.500
bonds (distance) P-C4' energy: -75.424
flat angles C4'-P-C4' energy: -73.233
flat angles P-C4'-P energy: -46.334
tors. eta vs tors. theta energy: -86.521
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 281
Temperature: 1.000000
Total energy: -905.257635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.257635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.825291 (E_RNA)
where:
Base-Base interactions energy: -561.626
where: short stacking energy: -261.784
Base-Backbone interact. energy: 0.688
local terms energy: -344.887536
where:
bonds (distance) C4'-P energy: -64.960
bonds (distance) P-C4' energy: -79.555
flat angles C4'-P-C4' energy: -76.679
flat angles P-C4'-P energy: -36.041
tors. eta vs tors. theta energy: -87.653
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 281
Temperature: 1.050000
Total energy: -822.594841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.594841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.813646 (E_RNA)
where:
Base-Base interactions energy: -509.433
where: short stacking energy: -235.026
Base-Backbone interact. energy: -2.817
local terms energy: -310.563181
where:
bonds (distance) C4'-P energy: -67.087
bonds (distance) P-C4' energy: -62.682
flat angles C4'-P-C4' energy: -75.170
flat angles P-C4'-P energy: -41.551
tors. eta vs tors. theta energy: -64.074
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 281
Temperature: 1.100000
Total energy: -743.034565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.034565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.123552 (E_RNA)
where:
Base-Base interactions energy: -456.891
where: short stacking energy: -219.076
Base-Backbone interact. energy: -0.749
local terms energy: -285.483879
where:
bonds (distance) C4'-P energy: -64.099
bonds (distance) P-C4' energy: -50.882
flat angles C4'-P-C4' energy: -57.934
flat angles P-C4'-P energy: -44.803
tors. eta vs tors. theta energy: -67.766
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 281
Temperature: 1.150000
Total energy: -557.579505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.579505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.010741 (E_RNA)
where:
Base-Base interactions energy: -291.404
where: short stacking energy: -156.084
Base-Backbone interact. energy: 0.201
local terms energy: -266.808119
where:
bonds (distance) C4'-P energy: -73.776
bonds (distance) P-C4' energy: -63.564
flat angles C4'-P-C4' energy: -71.327
flat angles P-C4'-P energy: -37.931
tors. eta vs tors. theta energy: -20.211
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 281
Temperature: 1.200000
Total energy: -521.769767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.769767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.101098 (E_RNA)
where:
Base-Base interactions energy: -301.645
where: short stacking energy: -163.028
Base-Backbone interact. energy: -1.620
local terms energy: -218.835767
where:
bonds (distance) C4'-P energy: -53.025
bonds (distance) P-C4' energy: -53.755
flat angles C4'-P-C4' energy: -47.492
flat angles P-C4'-P energy: -34.651
tors. eta vs tors. theta energy: -29.912
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 281
Temperature: 1.250000
Total energy: -468.034139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.034139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.788029 (E_RNA)
where:
Base-Base interactions energy: -234.370
where: short stacking energy: -123.846
Base-Backbone interact. energy: -1.015
local terms energy: -233.403728
where:
bonds (distance) C4'-P energy: -59.434
bonds (distance) P-C4' energy: -67.234
flat angles C4'-P-C4' energy: -57.721
flat angles P-C4'-P energy: -34.749
tors. eta vs tors. theta energy: -14.266
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 281
Temperature: 1.300000
Total energy: -430.253780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.253780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.951226 (E_RNA)
where:
Base-Base interactions energy: -231.195
where: short stacking energy: -125.232
Base-Backbone interact. energy: -0.917
local terms energy: -198.839673
where:
bonds (distance) C4'-P energy: -53.795
bonds (distance) P-C4' energy: -64.185
flat angles C4'-P-C4' energy: -51.636
flat angles P-C4'-P energy: -23.149
tors. eta vs tors. theta energy: -6.073
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -457.486120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.486120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.928291 (E_RNA)
where:
Base-Base interactions energy: -242.856
where: short stacking energy: -108.745
Base-Backbone interact. energy: -1.115
local terms energy: -213.957871
where:
bonds (distance) C4'-P energy: -53.423
bonds (distance) P-C4' energy: -52.088
flat angles C4'-P-C4' energy: -59.442
flat angles P-C4'-P energy: -43.807
tors. eta vs tors. theta energy: -5.199
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -1041.596713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.596713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.001046 (E_RNA)
where:
Base-Base interactions energy: -680.584
where: short stacking energy: -307.537
Base-Backbone interact. energy: -1.416
local terms energy: -360.001851
where:
bonds (distance) C4'-P energy: -72.036
bonds (distance) P-C4' energy: -63.003
flat angles C4'-P-C4' energy: -79.726
flat angles P-C4'-P energy: -53.309
tors. eta vs tors. theta energy: -91.928
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 282
Temperature: 0.950000
Total energy: -1048.141746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.141746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.414512 (E_RNA)
where:
Base-Base interactions energy: -692.755
where: short stacking energy: -315.026
Base-Backbone interact. energy: -0.503
local terms energy: -355.156675
where:
bonds (distance) C4'-P energy: -71.729
bonds (distance) P-C4' energy: -70.995
flat angles C4'-P-C4' energy: -73.246
flat angles P-C4'-P energy: -40.019
tors. eta vs tors. theta energy: -99.167
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 282
Temperature: 1.000000
Total energy: -907.095107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.095107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.557533 (E_RNA)
where:
Base-Base interactions energy: -570.756
where: short stacking energy: -279.123
Base-Backbone interact. energy: -0.372
local terms energy: -336.429033
where:
bonds (distance) C4'-P energy: -71.486
bonds (distance) P-C4' energy: -61.640
flat angles C4'-P-C4' energy: -70.934
flat angles P-C4'-P energy: -51.954
tors. eta vs tors. theta energy: -80.415
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 282
Temperature: 1.050000
Total energy: -830.908220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.908220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.003662 (E_RNA)
where:
Base-Base interactions energy: -535.272
where: short stacking energy: -242.214
Base-Backbone interact. energy: 0.915
local terms energy: -296.646200
where:
bonds (distance) C4'-P energy: -70.214
bonds (distance) P-C4' energy: -55.884
flat angles C4'-P-C4' energy: -68.380
flat angles P-C4'-P energy: -32.398
tors. eta vs tors. theta energy: -69.771
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 282
Temperature: 1.100000
Total energy: -704.519816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.519816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.861613 (E_RNA)
where:
Base-Base interactions energy: -434.342
where: short stacking energy: -205.891
Base-Backbone interact. energy: -1.513
local terms energy: -269.006709
where:
bonds (distance) C4'-P energy: -70.678
bonds (distance) P-C4' energy: -58.316
flat angles C4'-P-C4' energy: -61.012
flat angles P-C4'-P energy: -31.906
tors. eta vs tors. theta energy: -47.094
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 282
Temperature: 1.150000
Total energy: -567.066629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.066629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.268192 (E_RNA)
where:
Base-Base interactions energy: -313.688
where: short stacking energy: -148.741
Base-Backbone interact. energy: -1.336
local terms energy: -252.244317
where:
bonds (distance) C4'-P energy: -57.025
bonds (distance) P-C4' energy: -63.864
flat angles C4'-P-C4' energy: -59.995
flat angles P-C4'-P energy: -44.554
tors. eta vs tors. theta energy: -26.806
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 282
Temperature: 1.200000
Total energy: -486.972012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.972012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.507529 (E_RNA)
where:
Base-Base interactions energy: -273.258
where: short stacking energy: -132.502
Base-Backbone interact. energy: -0.993
local terms energy: -213.256052
where:
bonds (distance) C4'-P energy: -49.580
bonds (distance) P-C4' energy: -64.728
flat angles C4'-P-C4' energy: -56.777
flat angles P-C4'-P energy: -38.852
tors. eta vs tors. theta energy: -3.318
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 282
Temperature: 1.250000
Total energy: -523.112276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.112276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.370673 (E_RNA)
where:
Base-Base interactions energy: -294.647
where: short stacking energy: -144.187
Base-Backbone interact. energy: 0.285
local terms energy: -229.009013
where:
bonds (distance) C4'-P energy: -65.126
bonds (distance) P-C4' energy: -60.150
flat angles C4'-P-C4' energy: -48.515
flat angles P-C4'-P energy: -33.831
tors. eta vs tors. theta energy: -21.387
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 282
Temperature: 1.300000
Total energy: -466.305955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.305955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.914428 (E_RNA)
where:
Base-Base interactions energy: -243.902
where: short stacking energy: -119.026
Base-Backbone interact. energy: 0.231
local terms energy: -223.243549
where:
bonds (distance) C4'-P energy: -55.136
bonds (distance) P-C4' energy: -70.985
flat angles C4'-P-C4' energy: -54.657
flat angles P-C4'-P energy: -39.833
tors. eta vs tors. theta energy: -2.632
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -415.008580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.008580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.775353 (E_RNA)
where:
Base-Base interactions energy: -218.571
where: short stacking energy: -114.340
Base-Backbone interact. energy: -0.346
local terms energy: -196.858568
where:
bonds (distance) C4'-P energy: -54.689
bonds (distance) P-C4' energy: -61.453
flat angles C4'-P-C4' energy: -42.143
flat angles P-C4'-P energy: -40.293
tors. eta vs tors. theta energy: 1.720
Dist. restrs. and SS energy: 0.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -1060.254776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.254776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.442482 (E_RNA)
where:
Base-Base interactions energy: -703.703
where: short stacking energy: -322.568
Base-Backbone interact. energy: -2.641
local terms energy: -354.098269
where:
bonds (distance) C4'-P energy: -63.077
bonds (distance) P-C4' energy: -71.223
flat angles C4'-P-C4' energy: -70.667
flat angles P-C4'-P energy: -58.657
tors. eta vs tors. theta energy: -90.475
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 283
Temperature: 0.950000
Total energy: -1015.700158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.700158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.652270 (E_RNA)
where:
Base-Base interactions energy: -669.429
where: short stacking energy: -306.954
Base-Backbone interact. energy: 3.046
local terms energy: -350.268482
where:
bonds (distance) C4'-P energy: -65.201
bonds (distance) P-C4' energy: -66.971
flat angles C4'-P-C4' energy: -76.174
flat angles P-C4'-P energy: -48.982
tors. eta vs tors. theta energy: -92.940
Dist. restrs. and SS energy: 0.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 283
Temperature: 1.000000
Total energy: -920.094664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.094664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.734935 (E_RNA)
where:
Base-Base interactions energy: -577.633
where: short stacking energy: -272.502
Base-Backbone interact. energy: -1.362
local terms energy: -341.739864
where:
bonds (distance) C4'-P energy: -70.304
bonds (distance) P-C4' energy: -67.532
flat angles C4'-P-C4' energy: -66.546
flat angles P-C4'-P energy: -47.254
tors. eta vs tors. theta energy: -90.104
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 283
Temperature: 1.050000
Total energy: -846.591385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.591385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.910140 (E_RNA)
where:
Base-Base interactions energy: -551.751
where: short stacking energy: -259.811
Base-Backbone interact. energy: -1.076
local terms energy: -294.083541
where:
bonds (distance) C4'-P energy: -66.022
bonds (distance) P-C4' energy: -60.184
flat angles C4'-P-C4' energy: -61.920
flat angles P-C4'-P energy: -32.510
tors. eta vs tors. theta energy: -73.447
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 283
Temperature: 1.100000
Total energy: -736.734868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.734868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.073151 (E_RNA)
where:
Base-Base interactions energy: -436.919
where: short stacking energy: -197.459
Base-Backbone interact. energy: -0.650
local terms energy: -299.504051
where:
bonds (distance) C4'-P energy: -64.630
bonds (distance) P-C4' energy: -65.855
flat angles C4'-P-C4' energy: -66.930
flat angles P-C4'-P energy: -47.374
tors. eta vs tors. theta energy: -54.714
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 283
Temperature: 1.150000
Total energy: -528.943433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.943433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.062466 (E_RNA)
where:
Base-Base interactions energy: -289.407
where: short stacking energy: -141.000
Base-Backbone interact. energy: -1.620
local terms energy: -238.035640
where:
bonds (distance) C4'-P energy: -53.259
bonds (distance) P-C4' energy: -68.470
flat angles C4'-P-C4' energy: -52.299
flat angles P-C4'-P energy: -43.860
tors. eta vs tors. theta energy: -20.148
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 283
Temperature: 1.200000
Total energy: -523.464523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.464523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.617083 (E_RNA)
where:
Base-Base interactions energy: -293.644
where: short stacking energy: -151.627
Base-Backbone interact. energy: 3.630
local terms energy: -233.603634
where:
bonds (distance) C4'-P energy: -69.272
bonds (distance) P-C4' energy: -61.493
flat angles C4'-P-C4' energy: -52.161
flat angles P-C4'-P energy: -29.988
tors. eta vs tors. theta energy: -20.690
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 283
Temperature: 1.250000
Total energy: -475.256486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.256486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.585005 (E_RNA)
where:
Base-Base interactions energy: -262.497
where: short stacking energy: -134.122
Base-Backbone interact. energy: -2.752
local terms energy: -210.336588
where:
bonds (distance) C4'-P energy: -50.886
bonds (distance) P-C4' energy: -48.130
flat angles C4'-P-C4' energy: -62.986
flat angles P-C4'-P energy: -45.808
tors. eta vs tors. theta energy: -2.527
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 283
Temperature: 1.300000
Total energy: -501.512972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.512972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.772972 (E_RNA)
where:
Base-Base interactions energy: -273.426
where: short stacking energy: -139.968
Base-Backbone interact. energy: -0.792
local terms energy: -227.554669
where:
bonds (distance) C4'-P energy: -66.056
bonds (distance) P-C4' energy: -68.452
flat angles C4'-P-C4' energy: -55.439
flat angles P-C4'-P energy: -23.835
tors. eta vs tors. theta energy: -13.773
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -454.309996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.309996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.580804 (E_RNA)
where:
Base-Base interactions energy: -242.479
where: short stacking energy: -101.523
Base-Backbone interact. energy: -2.085
local terms energy: -210.016602
where:
bonds (distance) C4'-P energy: -55.001
bonds (distance) P-C4' energy: -52.619
flat angles C4'-P-C4' energy: -53.389
flat angles P-C4'-P energy: -34.445
tors. eta vs tors. theta energy: -14.563
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -1055.346332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.346332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.670028 (E_RNA)
where:
Base-Base interactions energy: -688.527
where: short stacking energy: -283.368
Base-Backbone interact. energy: -1.244
local terms energy: -365.899287
where:
bonds (distance) C4'-P energy: -78.350
bonds (distance) P-C4' energy: -73.051
flat angles C4'-P-C4' energy: -79.635
flat angles P-C4'-P energy: -51.920
tors. eta vs tors. theta energy: -82.942
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 284
Temperature: 0.950000
Total energy: -1022.512236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.512236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.685100 (E_RNA)
where:
Base-Base interactions energy: -657.591
where: short stacking energy: -303.496
Base-Backbone interact. energy: -1.385
local terms energy: -363.709008
where:
bonds (distance) C4'-P energy: -70.095
bonds (distance) P-C4' energy: -53.189
flat angles C4'-P-C4' energy: -81.362
flat angles P-C4'-P energy: -58.066
tors. eta vs tors. theta energy: -100.996
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 284
Temperature: 1.000000
Total energy: -921.662911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.662911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.373393 (E_RNA)
where:
Base-Base interactions energy: -587.706
where: short stacking energy: -272.922
Base-Backbone interact. energy: -0.502
local terms energy: -334.165318
where:
bonds (distance) C4'-P energy: -68.527
bonds (distance) P-C4' energy: -56.752
flat angles C4'-P-C4' energy: -77.849
flat angles P-C4'-P energy: -43.421
tors. eta vs tors. theta energy: -87.617
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 284
Temperature: 1.050000
Total energy: -806.943954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.943954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.248962 (E_RNA)
where:
Base-Base interactions energy: -487.319
where: short stacking energy: -225.463
Base-Backbone interact. energy: -0.317
local terms energy: -319.612896
where:
bonds (distance) C4'-P energy: -64.712
bonds (distance) P-C4' energy: -71.168
flat angles C4'-P-C4' energy: -71.518
flat angles P-C4'-P energy: -43.712
tors. eta vs tors. theta energy: -68.503
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 284
Temperature: 1.100000
Total energy: -762.335108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.335108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.876395 (E_RNA)
where:
Base-Base interactions energy: -477.216
where: short stacking energy: -226.203
Base-Backbone interact. energy: -0.343
local terms energy: -285.318167
where:
bonds (distance) C4'-P energy: -57.428
bonds (distance) P-C4' energy: -58.103
flat angles C4'-P-C4' energy: -61.167
flat angles P-C4'-P energy: -47.117
tors. eta vs tors. theta energy: -61.503
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 284
Temperature: 1.150000
Total energy: -585.564345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.564345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.977630 (E_RNA)
where:
Base-Base interactions energy: -319.282
where: short stacking energy: -155.013
Base-Backbone interact. energy: 1.333
local terms energy: -268.028977
where:
bonds (distance) C4'-P energy: -65.496
bonds (distance) P-C4' energy: -73.567
flat angles C4'-P-C4' energy: -60.060
flat angles P-C4'-P energy: -40.265
tors. eta vs tors. theta energy: -28.641
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 284
Temperature: 1.200000
Total energy: -547.270551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.270551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.369902 (E_RNA)
where:
Base-Base interactions energy: -306.784
where: short stacking energy: -143.304
Base-Backbone interact. energy: 0.985
local terms energy: -241.571301
where:
bonds (distance) C4'-P energy: -57.081
bonds (distance) P-C4' energy: -65.733
flat angles C4'-P-C4' energy: -62.103
flat angles P-C4'-P energy: -34.227
tors. eta vs tors. theta energy: -22.427
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 284
Temperature: 1.250000
Total energy: -541.004697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.004697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.020126 (E_RNA)
where:
Base-Base interactions energy: -304.691
where: short stacking energy: -127.635
Base-Backbone interact. energy: 2.788
local terms energy: -239.117432
where:
bonds (distance) C4'-P energy: -64.271
bonds (distance) P-C4' energy: -56.832
flat angles C4'-P-C4' energy: -55.321
flat angles P-C4'-P energy: -42.023
tors. eta vs tors. theta energy: -20.671
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 284
Temperature: 1.300000
Total energy: -479.369804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.369804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.588790 (E_RNA)
where:
Base-Base interactions energy: -279.492
where: short stacking energy: -130.055
Base-Backbone interact. energy: -0.088
local terms energy: -200.008376
where:
bonds (distance) C4'-P energy: -58.380
bonds (distance) P-C4' energy: -53.039
flat angles C4'-P-C4' energy: -47.539
flat angles P-C4'-P energy: -36.756
tors. eta vs tors. theta energy: -4.295
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -458.108552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.108552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.478513 (E_RNA)
where:
Base-Base interactions energy: -241.930
where: short stacking energy: -120.676
Base-Backbone interact. energy: -3.308
local terms energy: -213.240276
where:
bonds (distance) C4'-P energy: -37.417
bonds (distance) P-C4' energy: -63.213
flat angles C4'-P-C4' energy: -59.380
flat angles P-C4'-P energy: -42.615
tors. eta vs tors. theta energy: -10.615
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -1050.410992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.410992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.721059 (E_RNA)
where:
Base-Base interactions energy: -691.445
where: short stacking energy: -290.294
Base-Backbone interact. energy: -2.348
local terms energy: -356.927841
where:
bonds (distance) C4'-P energy: -76.628
bonds (distance) P-C4' energy: -72.888
flat angles C4'-P-C4' energy: -75.714
flat angles P-C4'-P energy: -46.157
tors. eta vs tors. theta energy: -85.541
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 285
Temperature: 0.950000
Total energy: -1041.068703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.068703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.435899 (E_RNA)
where:
Base-Base interactions energy: -676.672
where: short stacking energy: -300.964
Base-Backbone interact. energy: -1.451
local terms energy: -363.313205
where:
bonds (distance) C4'-P energy: -71.845
bonds (distance) P-C4' energy: -67.068
flat angles C4'-P-C4' energy: -76.711
flat angles P-C4'-P energy: -48.933
tors. eta vs tors. theta energy: -98.756
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 285
Temperature: 1.000000
Total energy: -918.463355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.463355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.601506 (E_RNA)
where:
Base-Base interactions energy: -602.233
where: short stacking energy: -251.031
Base-Backbone interact. energy: -2.149
local terms energy: -314.218762
where:
bonds (distance) C4'-P energy: -57.885
bonds (distance) P-C4' energy: -67.795
flat angles C4'-P-C4' energy: -70.294
flat angles P-C4'-P energy: -42.388
tors. eta vs tors. theta energy: -75.856
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 285
Temperature: 1.050000
Total energy: -811.316531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.316531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.889561 (E_RNA)
where:
Base-Base interactions energy: -497.961
where: short stacking energy: -246.698
Base-Backbone interact. energy: -0.495
local terms energy: -313.434047
where:
bonds (distance) C4'-P energy: -62.971
bonds (distance) P-C4' energy: -57.898
flat angles C4'-P-C4' energy: -79.755
flat angles P-C4'-P energy: -43.778
tors. eta vs tors. theta energy: -69.031
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 285
Temperature: 1.100000
Total energy: -774.175954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.175954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.367399 (E_RNA)
where:
Base-Base interactions energy: -500.014
where: short stacking energy: -225.011
Base-Backbone interact. energy: 2.140
local terms energy: -276.493734
where:
bonds (distance) C4'-P energy: -56.380
bonds (distance) P-C4' energy: -46.127
flat angles C4'-P-C4' energy: -59.688
flat angles P-C4'-P energy: -47.831
tors. eta vs tors. theta energy: -66.468
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 285
Temperature: 1.150000
Total energy: -601.875180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.875180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.363998 (E_RNA)
where:
Base-Base interactions energy: -328.298
where: short stacking energy: -202.963
Base-Backbone interact. energy: -0.501
local terms energy: -273.565479
where:
bonds (distance) C4'-P energy: -58.802
bonds (distance) P-C4' energy: -55.268
flat angles C4'-P-C4' energy: -54.349
flat angles P-C4'-P energy: -52.704
tors. eta vs tors. theta energy: -52.442
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 285
Temperature: 1.200000
Total energy: -558.763764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.763764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.317978 (E_RNA)
where:
Base-Base interactions energy: -316.680
where: short stacking energy: -162.326
Base-Backbone interact. energy: -1.927
local terms energy: -240.710434
where:
bonds (distance) C4'-P energy: -51.197
bonds (distance) P-C4' energy: -60.889
flat angles C4'-P-C4' energy: -57.855
flat angles P-C4'-P energy: -40.200
tors. eta vs tors. theta energy: -30.569
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 285
Temperature: 1.250000
Total energy: -494.120425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.120425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.260373 (E_RNA)
where:
Base-Base interactions energy: -267.665
where: short stacking energy: -126.119
Base-Backbone interact. energy: 2.334
local terms energy: -228.929446
where:
bonds (distance) C4'-P energy: -67.914
bonds (distance) P-C4' energy: -72.530
flat angles C4'-P-C4' energy: -52.599
flat angles P-C4'-P energy: -31.002
tors. eta vs tors. theta energy: -4.885
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 285
Temperature: 1.300000
Total energy: -476.157106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.157106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.645303 (E_RNA)
where:
Base-Base interactions energy: -250.671
where: short stacking energy: -124.827
Base-Backbone interact. energy: -1.776
local terms energy: -224.197533
where:
bonds (distance) C4'-P energy: -52.992
bonds (distance) P-C4' energy: -64.696
flat angles C4'-P-C4' energy: -50.820
flat angles P-C4'-P energy: -32.663
tors. eta vs tors. theta energy: -23.026
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -433.159782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.159782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.517646 (E_RNA)
where:
Base-Base interactions energy: -229.200
where: short stacking energy: -112.031
Base-Backbone interact. energy: -1.338
local terms energy: -202.979694
where:
bonds (distance) C4'-P energy: -57.474
bonds (distance) P-C4' energy: -64.964
flat angles C4'-P-C4' energy: -46.380
flat angles P-C4'-P energy: -27.585
tors. eta vs tors. theta energy: -6.576
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -1044.580198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.580198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.770552 (E_RNA)
where:
Base-Base interactions energy: -693.102
where: short stacking energy: -284.537
Base-Backbone interact. energy: -1.705
local terms energy: -349.963504
where:
bonds (distance) C4'-P energy: -73.447
bonds (distance) P-C4' energy: -65.666
flat angles C4'-P-C4' energy: -80.573
flat angles P-C4'-P energy: -51.004
tors. eta vs tors. theta energy: -79.273
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 286
Temperature: 0.950000
Total energy: -1044.132826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.132826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.298466 (E_RNA)
where:
Base-Base interactions energy: -670.648
where: short stacking energy: -313.260
Base-Backbone interact. energy: -1.242
local terms energy: -372.408224
where:
bonds (distance) C4'-P energy: -67.699
bonds (distance) P-C4' energy: -81.029
flat angles C4'-P-C4' energy: -79.912
flat angles P-C4'-P energy: -52.040
tors. eta vs tors. theta energy: -91.727
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 286
Temperature: 1.000000
Total energy: -940.333553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.333553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.386391 (E_RNA)
where:
Base-Base interactions energy: -595.823
where: short stacking energy: -270.866
Base-Backbone interact. energy: -0.012
local terms energy: -344.551093
where:
bonds (distance) C4'-P energy: -71.996
bonds (distance) P-C4' energy: -71.117
flat angles C4'-P-C4' energy: -70.807
flat angles P-C4'-P energy: -50.958
tors. eta vs tors. theta energy: -79.673
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 286
Temperature: 1.050000
Total energy: -793.476549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.476549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.577207 (E_RNA)
where:
Base-Base interactions energy: -491.022
where: short stacking energy: -215.414
Base-Backbone interact. energy: -0.476
local terms energy: -302.078705
where:
bonds (distance) C4'-P energy: -57.422
bonds (distance) P-C4' energy: -65.541
flat angles C4'-P-C4' energy: -73.850
flat angles P-C4'-P energy: -47.698
tors. eta vs tors. theta energy: -57.568
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 286
Temperature: 1.100000
Total energy: -768.923884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.923884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.981948 (E_RNA)
where:
Base-Base interactions energy: -476.364
where: short stacking energy: -197.246
Base-Backbone interact. energy: -0.478
local terms energy: -292.139568
where:
bonds (distance) C4'-P energy: -59.875
bonds (distance) P-C4' energy: -64.343
flat angles C4'-P-C4' energy: -70.626
flat angles P-C4'-P energy: -41.905
tors. eta vs tors. theta energy: -55.391
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 286
Temperature: 1.150000
Total energy: -598.969572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.969572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.533765 (E_RNA)
where:
Base-Base interactions energy: -342.756
where: short stacking energy: -200.035
Base-Backbone interact. energy: 1.666
local terms energy: -258.443843
where:
bonds (distance) C4'-P energy: -56.158
bonds (distance) P-C4' energy: -70.771
flat angles C4'-P-C4' energy: -57.398
flat angles P-C4'-P energy: -33.942
tors. eta vs tors. theta energy: -40.175
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 286
Temperature: 1.200000
Total energy: -558.419176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.419176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.749303 (E_RNA)
where:
Base-Base interactions energy: -322.520
where: short stacking energy: -129.699
Base-Backbone interact. energy: -1.419
local terms energy: -234.809795
where:
bonds (distance) C4'-P energy: -65.685
bonds (distance) P-C4' energy: -62.116
flat angles C4'-P-C4' energy: -62.836
flat angles P-C4'-P energy: -30.035
tors. eta vs tors. theta energy: -14.137
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 286
Temperature: 1.250000
Total energy: -532.606950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.606950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.984013 (E_RNA)
where:
Base-Base interactions energy: -278.105
where: short stacking energy: -152.497
Base-Backbone interact. energy: -0.066
local terms energy: -254.812076
where:
bonds (distance) C4'-P energy: -77.058
bonds (distance) P-C4' energy: -64.543
flat angles C4'-P-C4' energy: -65.174
flat angles P-C4'-P energy: -23.018
tors. eta vs tors. theta energy: -25.020
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 286
Temperature: 1.300000
Total energy: -466.331521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.331521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.612201 (E_RNA)
where:
Base-Base interactions energy: -248.466
where: short stacking energy: -120.695
Base-Backbone interact. energy: -0.041
local terms energy: -218.105162
where:
bonds (distance) C4'-P energy: -54.361
bonds (distance) P-C4' energy: -66.409
flat angles C4'-P-C4' energy: -57.273
flat angles P-C4'-P energy: -25.589
tors. eta vs tors. theta energy: -14.472
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -432.823546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.823546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.406386 (E_RNA)
where:
Base-Base interactions energy: -239.879
where: short stacking energy: -120.233
Base-Backbone interact. energy: 3.319
local terms energy: -196.846139
where:
bonds (distance) C4'-P energy: -59.282
bonds (distance) P-C4' energy: -53.924
flat angles C4'-P-C4' energy: -47.333
flat angles P-C4'-P energy: -27.747
tors. eta vs tors. theta energy: -8.561
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -1055.717443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.717443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.883088 (E_RNA)
where:
Base-Base interactions energy: -693.412
where: short stacking energy: -309.101
Base-Backbone interact. energy: -0.189
local terms energy: -362.282492
where:
bonds (distance) C4'-P energy: -71.364
bonds (distance) P-C4' energy: -72.998
flat angles C4'-P-C4' energy: -80.821
flat angles P-C4'-P energy: -39.299
tors. eta vs tors. theta energy: -97.800
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 287
Temperature: 0.950000
Total energy: -1008.826941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.826941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.906495 (E_RNA)
where:
Base-Base interactions energy: -658.928
where: short stacking energy: -289.871
Base-Backbone interact. energy: -1.126
local terms energy: -348.852484
where:
bonds (distance) C4'-P energy: -60.691
bonds (distance) P-C4' energy: -73.249
flat angles C4'-P-C4' energy: -74.398
flat angles P-C4'-P energy: -43.685
tors. eta vs tors. theta energy: -96.830
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 287
Temperature: 1.000000
Total energy: -961.531862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.531862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.986339 (E_RNA)
where:
Base-Base interactions energy: -612.389
where: short stacking energy: -271.696
Base-Backbone interact. energy: 1.867
local terms energy: -351.463558
where:
bonds (distance) C4'-P energy: -70.284
bonds (distance) P-C4' energy: -77.820
flat angles C4'-P-C4' energy: -82.928
flat angles P-C4'-P energy: -43.207
tors. eta vs tors. theta energy: -77.224
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 287
Temperature: 1.050000
Total energy: -806.170269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.170269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.517847 (E_RNA)
where:
Base-Base interactions energy: -484.292
where: short stacking energy: -232.473
Base-Backbone interact. energy: -0.581
local terms energy: -321.645475
where:
bonds (distance) C4'-P energy: -62.578
bonds (distance) P-C4' energy: -71.199
flat angles C4'-P-C4' energy: -71.892
flat angles P-C4'-P energy: -48.398
tors. eta vs tors. theta energy: -67.577
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 287
Temperature: 1.100000
Total energy: -766.397655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.397655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.524173 (E_RNA)
where:
Base-Base interactions energy: -463.926
where: short stacking energy: -212.433
Base-Backbone interact. energy: -0.941
local terms energy: -301.657741
where:
bonds (distance) C4'-P energy: -72.685
bonds (distance) P-C4' energy: -64.011
flat angles C4'-P-C4' energy: -63.372
flat angles P-C4'-P energy: -48.898
tors. eta vs tors. theta energy: -52.691
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 287
Temperature: 1.150000
Total energy: -613.275163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.275163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.626630 (E_RNA)
where:
Base-Base interactions energy: -336.515
where: short stacking energy: -162.520
Base-Backbone interact. energy: -0.148
local terms energy: -276.964088
where:
bonds (distance) C4'-P energy: -71.278
bonds (distance) P-C4' energy: -69.347
flat angles C4'-P-C4' energy: -61.191
flat angles P-C4'-P energy: -39.931
tors. eta vs tors. theta energy: -35.216
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 287
Temperature: 1.200000
Total energy: -502.323955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.323955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.604015 (E_RNA)
where:
Base-Base interactions energy: -279.677
where: short stacking energy: -136.380
Base-Backbone interact. energy: -1.551
local terms energy: -221.376286
where:
bonds (distance) C4'-P energy: -64.153
bonds (distance) P-C4' energy: -59.018
flat angles C4'-P-C4' energy: -55.190
flat angles P-C4'-P energy: -29.213
tors. eta vs tors. theta energy: -13.802
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 287
Temperature: 1.250000
Total energy: -486.377692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.377692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.083331 (E_RNA)
where:
Base-Base interactions energy: -257.266
where: short stacking energy: -134.683
Base-Backbone interact. energy: -0.966
local terms energy: -228.850857
where:
bonds (distance) C4'-P energy: -60.131
bonds (distance) P-C4' energy: -60.300
flat angles C4'-P-C4' energy: -63.005
flat angles P-C4'-P energy: -21.950
tors. eta vs tors. theta energy: -23.465
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 287
Temperature: 1.300000
Total energy: -468.553666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.553666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.226219 (E_RNA)
where:
Base-Base interactions energy: -252.062
where: short stacking energy: -116.850
Base-Backbone interact. energy: -1.736
local terms energy: -215.428107
where:
bonds (distance) C4'-P energy: -61.781
bonds (distance) P-C4' energy: -58.729
flat angles C4'-P-C4' energy: -51.498
flat angles P-C4'-P energy: -39.162
tors. eta vs tors. theta energy: -4.258
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -443.918908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.918908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.002658 (E_RNA)
where:
Base-Base interactions energy: -246.390
where: short stacking energy: -102.987
Base-Backbone interact. energy: -1.025
local terms energy: -196.587764
where:
bonds (distance) C4'-P energy: -50.173
bonds (distance) P-C4' energy: -66.566
flat angles C4'-P-C4' energy: -37.306
flat angles P-C4'-P energy: -34.496
tors. eta vs tors. theta energy: -8.047
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -1072.322456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.322456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.421582 (E_RNA)
where:
Base-Base interactions energy: -716.896
where: short stacking energy: -303.106
Base-Backbone interact. energy: 2.055
local terms energy: -357.581254
where:
bonds (distance) C4'-P energy: -65.936
bonds (distance) P-C4' energy: -68.083
flat angles C4'-P-C4' energy: -81.238
flat angles P-C4'-P energy: -54.959
tors. eta vs tors. theta energy: -87.366
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 288
Temperature: 0.950000
Total energy: -1004.052755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.052755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.068059 (E_RNA)
where:
Base-Base interactions energy: -659.359
where: short stacking energy: -290.680
Base-Backbone interact. energy: -1.216
local terms energy: -343.493007
where:
bonds (distance) C4'-P energy: -70.389
bonds (distance) P-C4' energy: -64.237
flat angles C4'-P-C4' energy: -78.666
flat angles P-C4'-P energy: -42.178
tors. eta vs tors. theta energy: -88.024
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 288
Temperature: 1.000000
Total energy: -951.600199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.600199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.870242 (E_RNA)
where:
Base-Base interactions energy: -624.338
where: short stacking energy: -278.622
Base-Backbone interact. energy: -0.911
local terms energy: -326.621320
where:
bonds (distance) C4'-P energy: -58.453
bonds (distance) P-C4' energy: -71.672
flat angles C4'-P-C4' energy: -67.717
flat angles P-C4'-P energy: -46.860
tors. eta vs tors. theta energy: -81.918
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 288
Temperature: 1.050000
Total energy: -855.802597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.802597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.955502 (E_RNA)
where:
Base-Base interactions energy: -537.233
where: short stacking energy: -262.002
Base-Backbone interact. energy: -0.778
local terms energy: -317.944994
where:
bonds (distance) C4'-P energy: -64.622
bonds (distance) P-C4' energy: -68.644
flat angles C4'-P-C4' energy: -65.384
flat angles P-C4'-P energy: -48.008
tors. eta vs tors. theta energy: -71.287
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 288
Temperature: 1.100000
Total energy: -709.146496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.146496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.400645 (E_RNA)
where:
Base-Base interactions energy: -436.499
where: short stacking energy: -182.069
Base-Backbone interact. energy: -0.623
local terms energy: -272.278551
where:
bonds (distance) C4'-P energy: -62.498
bonds (distance) P-C4' energy: -68.652
flat angles C4'-P-C4' energy: -71.648
flat angles P-C4'-P energy: -30.427
tors. eta vs tors. theta energy: -39.054
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 288
Temperature: 1.150000
Total energy: -630.098928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.098928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.294963 (E_RNA)
where:
Base-Base interactions energy: -373.782
where: short stacking energy: -179.844
Base-Backbone interact. energy: 0.300
local terms energy: -256.812450
where:
bonds (distance) C4'-P energy: -60.370
bonds (distance) P-C4' energy: -57.160
flat angles C4'-P-C4' energy: -64.461
flat angles P-C4'-P energy: -41.663
tors. eta vs tors. theta energy: -33.158
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 288
Temperature: 1.200000
Total energy: -489.559557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.559557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.618581 (E_RNA)
where:
Base-Base interactions energy: -257.650
where: short stacking energy: -127.722
Base-Backbone interact. energy: -1.393
local terms energy: -230.574739
where:
bonds (distance) C4'-P energy: -56.557
bonds (distance) P-C4' energy: -67.856
flat angles C4'-P-C4' energy: -52.475
flat angles P-C4'-P energy: -30.595
tors. eta vs tors. theta energy: -23.092
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 288
Temperature: 1.250000
Total energy: -515.046462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.046462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.027003 (E_RNA)
where:
Base-Base interactions energy: -277.095
where: short stacking energy: -150.537
Base-Backbone interact. energy: 0.927
local terms energy: -239.859304
where:
bonds (distance) C4'-P energy: -59.083
bonds (distance) P-C4' energy: -58.194
flat angles C4'-P-C4' energy: -59.115
flat angles P-C4'-P energy: -32.964
tors. eta vs tors. theta energy: -30.503
Dist. restrs. and SS energy: 0.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 288
Temperature: 1.300000
Total energy: -453.328826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.328826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.745441 (E_RNA)
where:
Base-Base interactions energy: -238.813
where: short stacking energy: -96.373
Base-Backbone interact. energy: 2.402
local terms energy: -217.334670
where:
bonds (distance) C4'-P energy: -53.115
bonds (distance) P-C4' energy: -67.185
flat angles C4'-P-C4' energy: -52.441
flat angles P-C4'-P energy: -30.648
tors. eta vs tors. theta energy: -13.947
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -437.590046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.590046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.927425 (E_RNA)
where:
Base-Base interactions energy: -243.537
where: short stacking energy: -107.747
Base-Backbone interact. energy: -0.010
local terms energy: -194.379823
where:
bonds (distance) C4'-P energy: -36.997
bonds (distance) P-C4' energy: -71.045
flat angles C4'-P-C4' energy: -46.273
flat angles P-C4'-P energy: -34.713
tors. eta vs tors. theta energy: -5.351
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -1075.741797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.741797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.777513 (E_RNA)
where:
Base-Base interactions energy: -708.402
where: short stacking energy: -299.056
Base-Backbone interact. energy: -1.811
local terms energy: -365.564865
where:
bonds (distance) C4'-P energy: -79.279
bonds (distance) P-C4' energy: -71.660
flat angles C4'-P-C4' energy: -76.768
flat angles P-C4'-P energy: -52.449
tors. eta vs tors. theta energy: -85.409
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 289
Temperature: 0.950000
Total energy: -1015.839905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.839905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.125342 (E_RNA)
where:
Base-Base interactions energy: -687.091
where: short stacking energy: -291.652
Base-Backbone interact. energy: -1.332
local terms energy: -327.702213
where:
bonds (distance) C4'-P energy: -53.219
bonds (distance) P-C4' energy: -63.650
flat angles C4'-P-C4' energy: -79.217
flat angles P-C4'-P energy: -31.841
tors. eta vs tors. theta energy: -99.775
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 289
Temperature: 1.000000
Total energy: -956.718900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.718900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.484017 (E_RNA)
where:
Base-Base interactions energy: -621.900
where: short stacking energy: -276.000
Base-Backbone interact. energy: -2.847
local terms energy: -332.737317
where:
bonds (distance) C4'-P energy: -72.526
bonds (distance) P-C4' energy: -66.127
flat angles C4'-P-C4' energy: -69.371
flat angles P-C4'-P energy: -36.423
tors. eta vs tors. theta energy: -88.291
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 289
Temperature: 1.050000
Total energy: -828.179652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.179652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.312918 (E_RNA)
where:
Base-Base interactions energy: -527.750
where: short stacking energy: -260.669
Base-Backbone interact. energy: 0.716
local terms energy: -301.278987
where:
bonds (distance) C4'-P energy: -54.183
bonds (distance) P-C4' energy: -65.469
flat angles C4'-P-C4' energy: -57.768
flat angles P-C4'-P energy: -49.438
tors. eta vs tors. theta energy: -74.421
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 289
Temperature: 1.100000
Total energy: -724.305291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.305291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.452619 (E_RNA)
where:
Base-Base interactions energy: -449.036
where: short stacking energy: -198.303
Base-Backbone interact. energy: -1.144
local terms energy: -274.273032
where:
bonds (distance) C4'-P energy: -57.364
bonds (distance) P-C4' energy: -66.634
flat angles C4'-P-C4' energy: -66.785
flat angles P-C4'-P energy: -40.287
tors. eta vs tors. theta energy: -43.203
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 289
Temperature: 1.150000
Total energy: -606.858961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.858961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.128494 (E_RNA)
where:
Base-Base interactions energy: -346.772
where: short stacking energy: -173.211
Base-Backbone interact. energy: 0.974
local terms energy: -261.330647
where:
bonds (distance) C4'-P energy: -59.951
bonds (distance) P-C4' energy: -65.886
flat angles C4'-P-C4' energy: -58.580
flat angles P-C4'-P energy: -33.952
tors. eta vs tors. theta energy: -42.961
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 289
Temperature: 1.200000
Total energy: -494.888231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.888231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.045973 (E_RNA)
where:
Base-Base interactions energy: -288.138
where: short stacking energy: -152.484
Base-Backbone interact. energy: -2.768
local terms energy: -204.140121
where:
bonds (distance) C4'-P energy: -45.366
bonds (distance) P-C4' energy: -62.386
flat angles C4'-P-C4' energy: -52.957
flat angles P-C4'-P energy: -28.234
tors. eta vs tors. theta energy: -15.199
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 289
Temperature: 1.250000
Total energy: -489.787714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.787714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.110052 (E_RNA)
where:
Base-Base interactions energy: -265.783
where: short stacking energy: -123.318
Base-Backbone interact. energy: -0.814
local terms energy: -223.512867
where:
bonds (distance) C4'-P energy: -57.547
bonds (distance) P-C4' energy: -64.020
flat angles C4'-P-C4' energy: -53.884
flat angles P-C4'-P energy: -32.451
tors. eta vs tors. theta energy: -15.611
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 289
Temperature: 1.300000
Total energy: -477.328936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.328936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.022933 (E_RNA)
where:
Base-Base interactions energy: -273.186
where: short stacking energy: -123.622
Base-Backbone interact. energy: -0.083
local terms energy: -204.753842
where:
bonds (distance) C4'-P energy: -52.400
bonds (distance) P-C4' energy: -68.966
flat angles C4'-P-C4' energy: -45.922
flat angles P-C4'-P energy: -34.144
tors. eta vs tors. theta energy: -3.321
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -447.122558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.122558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.495575 (E_RNA)
where:
Base-Base interactions energy: -255.491
where: short stacking energy: -136.456
Base-Backbone interact. energy: -0.661
local terms energy: -191.344049
where:
bonds (distance) C4'-P energy: -58.236
bonds (distance) P-C4' energy: -60.995
flat angles C4'-P-C4' energy: -51.217
flat angles P-C4'-P energy: -17.543
tors. eta vs tors. theta energy: -3.353
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -1042.748756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.748756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.090249 (E_RNA)
where:
Base-Base interactions energy: -682.672
where: short stacking energy: -313.708
Base-Backbone interact. energy: -1.488
local terms energy: -358.930039
where:
bonds (distance) C4'-P energy: -60.932
bonds (distance) P-C4' energy: -78.202
flat angles C4'-P-C4' energy: -70.797
flat angles P-C4'-P energy: -51.494
tors. eta vs tors. theta energy: -97.505
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 290
Temperature: 0.950000
Total energy: -1047.835214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.835214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.955694 (E_RNA)
where:
Base-Base interactions energy: -702.964
where: short stacking energy: -297.050
Base-Backbone interact. energy: 0.552
local terms energy: -345.543886
where:
bonds (distance) C4'-P energy: -65.299
bonds (distance) P-C4' energy: -66.959
flat angles C4'-P-C4' energy: -71.121
flat angles P-C4'-P energy: -48.678
tors. eta vs tors. theta energy: -93.487
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 290
Temperature: 1.000000
Total energy: -920.961679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.961679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.353412 (E_RNA)
where:
Base-Base interactions energy: -599.884
where: short stacking energy: -259.395
Base-Backbone interact. energy: -2.535
local terms energy: -318.933937
where:
bonds (distance) C4'-P energy: -65.402
bonds (distance) P-C4' energy: -63.084
flat angles C4'-P-C4' energy: -66.238
flat angles P-C4'-P energy: -42.776
tors. eta vs tors. theta energy: -81.433
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 290
Temperature: 1.050000
Total energy: -795.724047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.724047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.807559 (E_RNA)
where:
Base-Base interactions energy: -487.105
where: short stacking energy: -213.265
Base-Backbone interact. energy: -2.014
local terms energy: -306.689013
where:
bonds (distance) C4'-P energy: -76.132
bonds (distance) P-C4' energy: -67.125
flat angles C4'-P-C4' energy: -61.535
flat angles P-C4'-P energy: -44.000
tors. eta vs tors. theta energy: -57.898
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 290
Temperature: 1.100000
Total energy: -667.937866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.937866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.038179 (E_RNA)
where:
Base-Base interactions energy: -382.251
where: short stacking energy: -203.013
Base-Backbone interact. energy: -0.418
local terms energy: -285.369803
where:
bonds (distance) C4'-P energy: -69.357
bonds (distance) P-C4' energy: -58.893
flat angles C4'-P-C4' energy: -69.544
flat angles P-C4'-P energy: -43.369
tors. eta vs tors. theta energy: -44.207
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 290
Temperature: 1.150000
Total energy: -569.555866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.555866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.329365 (E_RNA)
where:
Base-Base interactions energy: -322.488
where: short stacking energy: -157.341
Base-Backbone interact. energy: -0.919
local terms energy: -246.922840
where:
bonds (distance) C4'-P energy: -55.587
bonds (distance) P-C4' energy: -61.220
flat angles C4'-P-C4' energy: -58.428
flat angles P-C4'-P energy: -38.854
tors. eta vs tors. theta energy: -32.835
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 290
Temperature: 1.200000
Total energy: -507.603207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.603207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.926322 (E_RNA)
where:
Base-Base interactions energy: -262.715
where: short stacking energy: -130.047
Base-Backbone interact. energy: -1.932
local terms energy: -243.279096
where:
bonds (distance) C4'-P energy: -64.776
bonds (distance) P-C4' energy: -52.468
flat angles C4'-P-C4' energy: -55.531
flat angles P-C4'-P energy: -45.597
tors. eta vs tors. theta energy: -24.907
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 290
Temperature: 1.250000
Total energy: -469.355521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.355521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.504317 (E_RNA)
where:
Base-Base interactions energy: -235.860
where: short stacking energy: -110.819
Base-Backbone interact. energy: 2.166
local terms energy: -235.809797
where:
bonds (distance) C4'-P energy: -53.682
bonds (distance) P-C4' energy: -72.386
flat angles C4'-P-C4' energy: -70.154
flat angles P-C4'-P energy: -32.212
tors. eta vs tors. theta energy: -7.377
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 290
Temperature: 1.300000
Total energy: -448.484602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.484602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.597885 (E_RNA)
where:
Base-Base interactions energy: -229.571
where: short stacking energy: -107.245
Base-Backbone interact. energy: 1.632
local terms energy: -220.658871
where:
bonds (distance) C4'-P energy: -52.315
bonds (distance) P-C4' energy: -64.053
flat angles C4'-P-C4' energy: -55.976
flat angles P-C4'-P energy: -37.276
tors. eta vs tors. theta energy: -11.039
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -423.683243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.683243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.816925 (E_RNA)
where:
Base-Base interactions energy: -243.300
where: short stacking energy: -99.652
Base-Backbone interact. energy: 1.303
local terms energy: -181.819571
where:
bonds (distance) C4'-P energy: -46.032
bonds (distance) P-C4' energy: -49.521
flat angles C4'-P-C4' energy: -62.261
flat angles P-C4'-P energy: -32.790
tors. eta vs tors. theta energy: 8.784
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -1058.372523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.372523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.881603 (E_RNA)
where:
Base-Base interactions energy: -687.506
where: short stacking energy: -304.187
Base-Backbone interact. energy: -1.555
local terms energy: -369.821102
where:
bonds (distance) C4'-P energy: -71.332
bonds (distance) P-C4' energy: -74.595
flat angles C4'-P-C4' energy: -76.814
flat angles P-C4'-P energy: -57.749
tors. eta vs tors. theta energy: -89.331
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 291
Temperature: 0.950000
Total energy: -1042.450949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.450949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.748027 (E_RNA)
where:
Base-Base interactions energy: -690.875
where: short stacking energy: -290.714
Base-Backbone interact. energy: -1.719
local terms energy: -350.153873
where:
bonds (distance) C4'-P energy: -61.377
bonds (distance) P-C4' energy: -69.214
flat angles C4'-P-C4' energy: -78.337
flat angles P-C4'-P energy: -46.257
tors. eta vs tors. theta energy: -94.969
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 291
Temperature: 1.000000
Total energy: -878.802634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.802634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.947136 (E_RNA)
where:
Base-Base interactions energy: -556.431
where: short stacking energy: -251.352
Base-Backbone interact. energy: -1.389
local terms energy: -321.126604
where:
bonds (distance) C4'-P energy: -69.100
bonds (distance) P-C4' energy: -71.984
flat angles C4'-P-C4' energy: -82.086
flat angles P-C4'-P energy: -33.621
tors. eta vs tors. theta energy: -64.336
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 291
Temperature: 1.050000
Total energy: -815.362089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.362089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.527625 (E_RNA)
where:
Base-Base interactions energy: -519.847
where: short stacking energy: -240.355
Base-Backbone interact. energy: -1.440
local terms energy: -294.241245
where:
bonds (distance) C4'-P energy: -66.461
bonds (distance) P-C4' energy: -59.986
flat angles C4'-P-C4' energy: -66.473
flat angles P-C4'-P energy: -39.839
tors. eta vs tors. theta energy: -61.483
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 291
Temperature: 1.100000
Total energy: -656.487539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.487539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.861022 (E_RNA)
where:
Base-Base interactions energy: -379.565
where: short stacking energy: -196.961
Base-Backbone interact. energy: -2.722
local terms energy: -274.574067
where:
bonds (distance) C4'-P energy: -66.141
bonds (distance) P-C4' energy: -63.253
flat angles C4'-P-C4' energy: -61.148
flat angles P-C4'-P energy: -29.270
tors. eta vs tors. theta energy: -54.762
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 291
Temperature: 1.150000
Total energy: -599.172342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.172342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.740994 (E_RNA)
where:
Base-Base interactions energy: -343.045
where: short stacking energy: -160.654
Base-Backbone interact. energy: -0.296
local terms energy: -256.399401
where:
bonds (distance) C4'-P energy: -60.487
bonds (distance) P-C4' energy: -66.905
flat angles C4'-P-C4' energy: -52.567
flat angles P-C4'-P energy: -44.024
tors. eta vs tors. theta energy: -32.417
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 291
Temperature: 1.200000
Total energy: -483.543573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.543573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.695599 (E_RNA)
where:
Base-Base interactions energy: -231.233
where: short stacking energy: -115.763
Base-Backbone interact. energy: -0.758
local terms energy: -251.704626
where:
bonds (distance) C4'-P energy: -64.851
bonds (distance) P-C4' energy: -77.151
flat angles C4'-P-C4' energy: -63.747
flat angles P-C4'-P energy: -34.507
tors. eta vs tors. theta energy: -11.448
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 291
Temperature: 1.250000
Total energy: -486.836270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.836270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.936783 (E_RNA)
where:
Base-Base interactions energy: -254.924
where: short stacking energy: -119.350
Base-Backbone interact. energy: -0.739
local terms energy: -231.273360
where:
bonds (distance) C4'-P energy: -59.180
bonds (distance) P-C4' energy: -60.850
flat angles C4'-P-C4' energy: -66.828
flat angles P-C4'-P energy: -29.904
tors. eta vs tors. theta energy: -14.512
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 291
Temperature: 1.300000
Total energy: -470.470154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.470154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.324776 (E_RNA)
where:
Base-Base interactions energy: -253.104
where: short stacking energy: -145.184
Base-Backbone interact. energy: 1.741
local terms energy: -219.961913
where:
bonds (distance) C4'-P energy: -55.925
bonds (distance) P-C4' energy: -67.290
flat angles C4'-P-C4' energy: -57.688
flat angles P-C4'-P energy: -30.366
tors. eta vs tors. theta energy: -8.694
Dist. restrs. and SS energy: 0.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -434.454860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.454860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.778133 (E_RNA)
where:
Base-Base interactions energy: -248.851
where: short stacking energy: -120.643
Base-Backbone interact. energy: 0.931
local terms energy: -186.858112
where:
bonds (distance) C4'-P energy: -52.161
bonds (distance) P-C4' energy: -59.956
flat angles C4'-P-C4' energy: -32.987
flat angles P-C4'-P energy: -26.411
tors. eta vs tors. theta energy: -15.343
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -1051.158725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.158725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.395250 (E_RNA)
where:
Base-Base interactions energy: -706.895
where: short stacking energy: -283.777
Base-Backbone interact. energy: 1.719
local terms energy: -346.219702
where:
bonds (distance) C4'-P energy: -72.641
bonds (distance) P-C4' energy: -67.606
flat angles C4'-P-C4' energy: -69.459
flat angles P-C4'-P energy: -48.212
tors. eta vs tors. theta energy: -88.302
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 292
Temperature: 0.950000
Total energy: -1009.138973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.138973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.399187 (E_RNA)
where:
Base-Base interactions energy: -680.751
where: short stacking energy: -300.930
Base-Backbone interact. energy: -1.287
local terms energy: -327.361957
where:
bonds (distance) C4'-P energy: -68.108
bonds (distance) P-C4' energy: -61.535
flat angles C4'-P-C4' energy: -60.694
flat angles P-C4'-P energy: -50.749
tors. eta vs tors. theta energy: -86.277
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 292
Temperature: 1.000000
Total energy: -898.356981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.356981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.604863 (E_RNA)
where:
Base-Base interactions energy: -564.409
where: short stacking energy: -259.635
Base-Backbone interact. energy: -0.473
local terms energy: -333.722897
where:
bonds (distance) C4'-P energy: -63.861
bonds (distance) P-C4' energy: -75.498
flat angles C4'-P-C4' energy: -66.103
flat angles P-C4'-P energy: -51.439
tors. eta vs tors. theta energy: -76.821
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 292
Temperature: 1.050000
Total energy: -814.155780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.155780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.383434 (E_RNA)
where:
Base-Base interactions energy: -502.998
where: short stacking energy: -242.942
Base-Backbone interact. energy: -1.855
local terms energy: -309.530696
where:
bonds (distance) C4'-P energy: -61.810
bonds (distance) P-C4' energy: -63.961
flat angles C4'-P-C4' energy: -77.061
flat angles P-C4'-P energy: -48.399
tors. eta vs tors. theta energy: -58.300
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 292
Temperature: 1.100000
Total energy: -662.910291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.910291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.995472 (E_RNA)
where:
Base-Base interactions energy: -378.535
where: short stacking energy: -186.708
Base-Backbone interact. energy: -1.693
local terms energy: -282.766877
where:
bonds (distance) C4'-P energy: -59.974
bonds (distance) P-C4' energy: -70.877
flat angles C4'-P-C4' energy: -73.064
flat angles P-C4'-P energy: -34.824
tors. eta vs tors. theta energy: -44.027
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 292
Temperature: 1.150000
Total energy: -527.882408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.882408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.210149 (E_RNA)
where:
Base-Base interactions energy: -283.147
where: short stacking energy: -131.220
Base-Backbone interact. energy: 0.812
local terms energy: -245.874518
where:
bonds (distance) C4'-P energy: -52.140
bonds (distance) P-C4' energy: -61.743
flat angles C4'-P-C4' energy: -65.170
flat angles P-C4'-P energy: -36.896
tors. eta vs tors. theta energy: -29.925
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 292
Temperature: 1.200000
Total energy: -514.051813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.051813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.702997 (E_RNA)
where:
Base-Base interactions energy: -269.859
where: short stacking energy: -144.625
Base-Backbone interact. energy: 2.005
local terms energy: -246.849514
where:
bonds (distance) C4'-P energy: -63.613
bonds (distance) P-C4' energy: -60.825
flat angles C4'-P-C4' energy: -60.191
flat angles P-C4'-P energy: -38.096
tors. eta vs tors. theta energy: -24.125
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 292
Temperature: 1.250000
Total energy: -472.764203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.764203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.323404 (E_RNA)
where:
Base-Base interactions energy: -253.244
where: short stacking energy: -132.040
Base-Backbone interact. energy: -0.077
local terms energy: -220.002994
where:
bonds (distance) C4'-P energy: -58.043
bonds (distance) P-C4' energy: -55.317
flat angles C4'-P-C4' energy: -56.376
flat angles P-C4'-P energy: -28.899
tors. eta vs tors. theta energy: -21.368
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 292
Temperature: 1.300000
Total energy: -433.304254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.304254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.650622 (E_RNA)
where:
Base-Base interactions energy: -211.059
where: short stacking energy: -102.397
Base-Backbone interact. energy: 1.973
local terms energy: -224.564150
where:
bonds (distance) C4'-P energy: -50.984
bonds (distance) P-C4' energy: -72.736
flat angles C4'-P-C4' energy: -60.208
flat angles P-C4'-P energy: -28.286
tors. eta vs tors. theta energy: -12.350
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -448.909521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.909521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.126709 (E_RNA)
where:
Base-Base interactions energy: -255.869
where: short stacking energy: -117.459
Base-Backbone interact. energy: 2.395
local terms energy: -195.652862
where:
bonds (distance) C4'-P energy: -57.309
bonds (distance) P-C4' energy: -48.661
flat angles C4'-P-C4' energy: -51.545
flat angles P-C4'-P energy: -36.061
tors. eta vs tors. theta energy: -2.077
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -1050.479995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.479995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.711415 (E_RNA)
where:
Base-Base interactions energy: -694.866
where: short stacking energy: -300.525
Base-Backbone interact. energy: 1.200
local terms energy: -357.044955
where:
bonds (distance) C4'-P energy: -65.148
bonds (distance) P-C4' energy: -72.409
flat angles C4'-P-C4' energy: -79.435
flat angles P-C4'-P energy: -49.562
tors. eta vs tors. theta energy: -90.491
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 293
Temperature: 0.950000
Total energy: -1014.938058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.938058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.097407 (E_RNA)
where:
Base-Base interactions energy: -662.768
where: short stacking energy: -296.310
Base-Backbone interact. energy: -1.347
local terms energy: -350.982846
where:
bonds (distance) C4'-P energy: -72.388
bonds (distance) P-C4' energy: -62.168
flat angles C4'-P-C4' energy: -69.214
flat angles P-C4'-P energy: -54.972
tors. eta vs tors. theta energy: -92.241
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 293
Temperature: 1.000000
Total energy: -900.148435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.148435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.832587 (E_RNA)
where:
Base-Base interactions energy: -564.949
where: short stacking energy: -278.350
Base-Backbone interact. energy: -1.029
local terms energy: -334.854720
where:
bonds (distance) C4'-P energy: -67.529
bonds (distance) P-C4' energy: -79.214
flat angles C4'-P-C4' energy: -63.606
flat angles P-C4'-P energy: -45.068
tors. eta vs tors. theta energy: -79.438
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 293
Temperature: 1.050000
Total energy: -793.283716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.283716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.456938 (E_RNA)
where:
Base-Base interactions energy: -518.304
where: short stacking energy: -223.275
Base-Backbone interact. energy: -1.374
local terms energy: -273.778158
where:
bonds (distance) C4'-P energy: -61.488
bonds (distance) P-C4' energy: -59.595
flat angles C4'-P-C4' energy: -57.056
flat angles P-C4'-P energy: -41.454
tors. eta vs tors. theta energy: -54.185
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 293
Temperature: 1.100000
Total energy: -617.530353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.530353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.163389 (E_RNA)
where:
Base-Base interactions energy: -339.270
where: short stacking energy: -166.444
Base-Backbone interact. energy: 1.779
local terms energy: -280.673231
where:
bonds (distance) C4'-P energy: -67.665
bonds (distance) P-C4' energy: -64.654
flat angles C4'-P-C4' energy: -63.976
flat angles P-C4'-P energy: -49.437
tors. eta vs tors. theta energy: -34.941
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 293
Temperature: 1.150000
Total energy: -541.330292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.330292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.860440 (E_RNA)
where:
Base-Base interactions energy: -273.186
where: short stacking energy: -143.011
Base-Backbone interact. energy: -1.400
local terms energy: -267.274643
where:
bonds (distance) C4'-P energy: -71.708
bonds (distance) P-C4' energy: -64.866
flat angles C4'-P-C4' energy: -71.151
flat angles P-C4'-P energy: -35.358
tors. eta vs tors. theta energy: -24.192
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 293
Temperature: 1.200000
Total energy: -523.237830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.237830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.649143 (E_RNA)
where:
Base-Base interactions energy: -273.074
where: short stacking energy: -140.857
Base-Backbone interact. energy: 6.545
local terms energy: -257.120967
where:
bonds (distance) C4'-P energy: -58.895
bonds (distance) P-C4' energy: -66.897
flat angles C4'-P-C4' energy: -60.950
flat angles P-C4'-P energy: -41.397
tors. eta vs tors. theta energy: -28.980
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 293
Temperature: 1.250000
Total energy: -494.620488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.620488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.915301 (E_RNA)
where:
Base-Base interactions energy: -251.340
where: short stacking energy: -143.079
Base-Backbone interact. energy: -2.133
local terms energy: -241.442762
where:
bonds (distance) C4'-P energy: -59.998
bonds (distance) P-C4' energy: -65.121
flat angles C4'-P-C4' energy: -63.629
flat angles P-C4'-P energy: -31.584
tors. eta vs tors. theta energy: -21.110
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 293
Temperature: 1.300000
Total energy: -472.498964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.498964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.724023 (E_RNA)
where:
Base-Base interactions energy: -244.820
where: short stacking energy: -125.590
Base-Backbone interact. energy: 1.065
local terms energy: -228.969736
where:
bonds (distance) C4'-P energy: -64.141
bonds (distance) P-C4' energy: -63.315
flat angles C4'-P-C4' energy: -50.557
flat angles P-C4'-P energy: -32.181
tors. eta vs tors. theta energy: -18.776
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -418.740974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.740974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.133747 (E_RNA)
where:
Base-Base interactions energy: -239.040
where: short stacking energy: -90.454
Base-Backbone interact. energy: -0.778
local terms energy: -179.315659
where:
bonds (distance) C4'-P energy: -58.042
bonds (distance) P-C4' energy: -58.220
flat angles C4'-P-C4' energy: -46.868
flat angles P-C4'-P energy: -21.388
tors. eta vs tors. theta energy: 5.203
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -1071.859165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.859165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.319893 (E_RNA)
where:
Base-Base interactions energy: -707.577
where: short stacking energy: -311.906
Base-Backbone interact. energy: -0.387
local terms energy: -364.355893
where:
bonds (distance) C4'-P energy: -67.051
bonds (distance) P-C4' energy: -65.647
flat angles C4'-P-C4' energy: -79.259
flat angles P-C4'-P energy: -56.692
tors. eta vs tors. theta energy: -95.707
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 294
Temperature: 0.950000
Total energy: -1033.015425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.015425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.105882 (E_RNA)
where:
Base-Base interactions energy: -682.078
where: short stacking energy: -299.468
Base-Backbone interact. energy: -1.379
local terms energy: -349.649333
where:
bonds (distance) C4'-P energy: -65.089
bonds (distance) P-C4' energy: -63.509
flat angles C4'-P-C4' energy: -75.901
flat angles P-C4'-P energy: -53.622
tors. eta vs tors. theta energy: -91.529
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 294
Temperature: 1.000000
Total energy: -930.434660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.434660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.876767 (E_RNA)
where:
Base-Base interactions energy: -619.701
where: short stacking energy: -261.556
Base-Backbone interact. energy: -0.562
local terms energy: -310.612966
where:
bonds (distance) C4'-P energy: -68.472
bonds (distance) P-C4' energy: -61.792
flat angles C4'-P-C4' energy: -65.960
flat angles P-C4'-P energy: -36.583
tors. eta vs tors. theta energy: -77.805
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 294
Temperature: 1.050000
Total energy: -816.868976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.868976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.380396 (E_RNA)
where:
Base-Base interactions energy: -516.154
where: short stacking energy: -216.447
Base-Backbone interact. energy: 0.968
local terms energy: -302.193798
where:
bonds (distance) C4'-P energy: -66.423
bonds (distance) P-C4' energy: -56.504
flat angles C4'-P-C4' energy: -69.584
flat angles P-C4'-P energy: -46.091
tors. eta vs tors. theta energy: -63.591
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 294
Temperature: 1.100000
Total energy: -671.816092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.816092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.104004 (E_RNA)
where:
Base-Base interactions energy: -399.781
where: short stacking energy: -195.170
Base-Backbone interact. energy: -1.715
local terms energy: -270.607814
where:
bonds (distance) C4'-P energy: -70.545
bonds (distance) P-C4' energy: -64.843
flat angles C4'-P-C4' energy: -49.344
flat angles P-C4'-P energy: -36.133
tors. eta vs tors. theta energy: -49.743
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 294
Temperature: 1.150000
Total energy: -570.220589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.220589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.840737 (E_RNA)
where:
Base-Base interactions energy: -310.310
where: short stacking energy: -168.573
Base-Backbone interact. energy: 2.030
local terms energy: -262.560956
where:
bonds (distance) C4'-P energy: -67.006
bonds (distance) P-C4' energy: -66.931
flat angles C4'-P-C4' energy: -49.787
flat angles P-C4'-P energy: -34.811
tors. eta vs tors. theta energy: -44.026
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 294
Temperature: 1.200000
Total energy: -479.069258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.069258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.305176 (E_RNA)
where:
Base-Base interactions energy: -250.739
where: short stacking energy: -124.217
Base-Backbone interact. energy: 1.388
local terms energy: -229.953678
where:
bonds (distance) C4'-P energy: -63.946
bonds (distance) P-C4' energy: -63.479
flat angles C4'-P-C4' energy: -51.058
flat angles P-C4'-P energy: -44.633
tors. eta vs tors. theta energy: -6.838
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 294
Temperature: 1.250000
Total energy: -491.968387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.968387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.230596 (E_RNA)
where:
Base-Base interactions energy: -272.397
where: short stacking energy: -138.163
Base-Backbone interact. energy: 5.784
local terms energy: -225.617363
where:
bonds (distance) C4'-P energy: -55.897
bonds (distance) P-C4' energy: -59.469
flat angles C4'-P-C4' energy: -58.289
flat angles P-C4'-P energy: -24.259
tors. eta vs tors. theta energy: -27.704
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 294
Temperature: 1.300000
Total energy: -450.001359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.001359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.524637 (E_RNA)
where:
Base-Base interactions energy: -230.312
where: short stacking energy: -100.809
Base-Backbone interact. energy: 1.850
local terms energy: -222.062402
where:
bonds (distance) C4'-P energy: -58.293
bonds (distance) P-C4' energy: -58.744
flat angles C4'-P-C4' energy: -62.055
flat angles P-C4'-P energy: -26.199
tors. eta vs tors. theta energy: -16.771
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -447.306050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.306050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.557507 (E_RNA)
where:
Base-Base interactions energy: -232.159
where: short stacking energy: -106.473
Base-Backbone interact. energy: 0.067
local terms energy: -215.466146
where:
bonds (distance) C4'-P energy: -54.374
bonds (distance) P-C4' energy: -60.401
flat angles C4'-P-C4' energy: -61.521
flat angles P-C4'-P energy: -37.047
tors. eta vs tors. theta energy: -2.123
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -1074.476151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.476151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.786696 (E_RNA)
where:
Base-Base interactions energy: -710.340
where: short stacking energy: -308.827
Base-Backbone interact. energy: -1.725
local terms energy: -362.721527
where:
bonds (distance) C4'-P energy: -68.505
bonds (distance) P-C4' energy: -67.731
flat angles C4'-P-C4' energy: -73.810
flat angles P-C4'-P energy: -50.508
tors. eta vs tors. theta energy: -102.168
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 295
Temperature: 0.950000
Total energy: -1040.329386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.329386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.464238 (E_RNA)
where:
Base-Base interactions energy: -689.201
where: short stacking energy: -302.160
Base-Backbone interact. energy: -0.559
local terms energy: -350.704310
where:
bonds (distance) C4'-P energy: -61.508
bonds (distance) P-C4' energy: -70.681
flat angles C4'-P-C4' energy: -74.486
flat angles P-C4'-P energy: -51.650
tors. eta vs tors. theta energy: -92.379
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 295
Temperature: 1.000000
Total energy: -919.626883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.626883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.787668 (E_RNA)
where:
Base-Base interactions energy: -611.384
where: short stacking energy: -266.134
Base-Backbone interact. energy: -1.812
local terms energy: -306.591510
where:
bonds (distance) C4'-P energy: -59.969
bonds (distance) P-C4' energy: -63.042
flat angles C4'-P-C4' energy: -64.230
flat angles P-C4'-P energy: -45.100
tors. eta vs tors. theta energy: -74.251
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 295
Temperature: 1.050000
Total energy: -815.327978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.327978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.956392 (E_RNA)
where:
Base-Base interactions energy: -494.755
where: short stacking energy: -233.403
Base-Backbone interact. energy: -1.101
local terms energy: -320.100879
where:
bonds (distance) C4'-P energy: -69.162
bonds (distance) P-C4' energy: -71.376
flat angles C4'-P-C4' energy: -67.062
flat angles P-C4'-P energy: -53.904
tors. eta vs tors. theta energy: -58.597
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 295
Temperature: 1.100000
Total energy: -660.548252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.548252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.677707 (E_RNA)
where:
Base-Base interactions energy: -383.149
where: short stacking energy: -192.590
Base-Backbone interact. energy: 0.299
local terms energy: -277.827164
where:
bonds (distance) C4'-P energy: -65.807
bonds (distance) P-C4' energy: -61.808
flat angles C4'-P-C4' energy: -72.035
flat angles P-C4'-P energy: -33.961
tors. eta vs tors. theta energy: -44.217
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 295
Temperature: 1.150000
Total energy: -535.318072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.318072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.871273 (E_RNA)
where:
Base-Base interactions energy: -299.514
where: short stacking energy: -168.017
Base-Backbone interact. energy: 0.417
local terms energy: -236.773409
where:
bonds (distance) C4'-P energy: -63.201
bonds (distance) P-C4' energy: -60.767
flat angles C4'-P-C4' energy: -52.881
flat angles P-C4'-P energy: -36.018
tors. eta vs tors. theta energy: -23.905
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 295
Temperature: 1.200000
Total energy: -511.346348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.346348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.932259 (E_RNA)
where:
Base-Base interactions energy: -275.968
where: short stacking energy: -147.961
Base-Backbone interact. energy: 0.561
local terms energy: -236.524979
where:
bonds (distance) C4'-P energy: -60.412
bonds (distance) P-C4' energy: -60.127
flat angles C4'-P-C4' energy: -57.020
flat angles P-C4'-P energy: -40.163
tors. eta vs tors. theta energy: -18.804
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 295
Temperature: 1.250000
Total energy: -505.117995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.117995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.352273 (E_RNA)
where:
Base-Base interactions energy: -261.631
where: short stacking energy: -136.087
Base-Backbone interact. energy: -1.086
local terms energy: -242.635821
where:
bonds (distance) C4'-P energy: -61.606
bonds (distance) P-C4' energy: -60.383
flat angles C4'-P-C4' energy: -57.234
flat angles P-C4'-P energy: -38.085
tors. eta vs tors. theta energy: -25.328
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 295
Temperature: 1.300000
Total energy: -481.229650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.229650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.553548 (E_RNA)
where:
Base-Base interactions energy: -259.690
where: short stacking energy: -116.711
Base-Backbone interact. energy: -0.856
local terms energy: -221.008166
where:
bonds (distance) C4'-P energy: -57.556
bonds (distance) P-C4' energy: -61.665
flat angles C4'-P-C4' energy: -46.296
flat angles P-C4'-P energy: -40.014
tors. eta vs tors. theta energy: -15.476
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -431.515455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.515455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.555705 (E_RNA)
where:
Base-Base interactions energy: -238.214
where: short stacking energy: -100.002
Base-Backbone interact. energy: -0.765
local terms energy: -192.577109
where:
bonds (distance) C4'-P energy: -55.207
bonds (distance) P-C4' energy: -49.091
flat angles C4'-P-C4' energy: -54.718
flat angles P-C4'-P energy: -48.047
tors. eta vs tors. theta energy: 14.486
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -1051.976694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.976694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.982487 (E_RNA)
where:
Base-Base interactions energy: -706.017
where: short stacking energy: -322.537
Base-Backbone interact. energy: 1.918
local terms energy: -347.883534
where:
bonds (distance) C4'-P energy: -67.451
bonds (distance) P-C4' energy: -68.318
flat angles C4'-P-C4' energy: -75.902
flat angles P-C4'-P energy: -47.815
tors. eta vs tors. theta energy: -88.399
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 296
Temperature: 0.950000
Total energy: -1027.439513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.439513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.124396 (E_RNA)
where:
Base-Base interactions energy: -666.804
where: short stacking energy: -298.876
Base-Backbone interact. energy: -0.471
local terms energy: -360.848777
where:
bonds (distance) C4'-P energy: -59.456
bonds (distance) P-C4' energy: -67.364
flat angles C4'-P-C4' energy: -79.678
flat angles P-C4'-P energy: -53.664
tors. eta vs tors. theta energy: -100.687
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 296
Temperature: 1.000000
Total energy: -914.139236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.139236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.375874 (E_RNA)
where:
Base-Base interactions energy: -591.369
where: short stacking energy: -244.658
Base-Backbone interact. energy: 0.472
local terms energy: -323.478842
where:
bonds (distance) C4'-P energy: -61.382
bonds (distance) P-C4' energy: -64.670
flat angles C4'-P-C4' energy: -70.392
flat angles P-C4'-P energy: -53.706
tors. eta vs tors. theta energy: -73.329
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 296
Temperature: 1.050000
Total energy: -781.180531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.180531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.247644 (E_RNA)
where:
Base-Base interactions energy: -485.757
where: short stacking energy: -226.078
Base-Backbone interact. energy: -1.615
local terms energy: -293.875619
where:
bonds (distance) C4'-P energy: -56.060
bonds (distance) P-C4' energy: -70.541
flat angles C4'-P-C4' energy: -63.770
flat angles P-C4'-P energy: -40.568
tors. eta vs tors. theta energy: -62.938
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 296
Temperature: 1.100000
Total energy: -681.426203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.426203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.908005 (E_RNA)
where:
Base-Base interactions energy: -414.956
where: short stacking energy: -205.826
Base-Backbone interact. energy: -1.495
local terms energy: -265.457424
where:
bonds (distance) C4'-P energy: -57.395
bonds (distance) P-C4' energy: -65.765
flat angles C4'-P-C4' energy: -60.552
flat angles P-C4'-P energy: -32.393
tors. eta vs tors. theta energy: -49.352
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 296
Temperature: 1.150000
Total energy: -549.147853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.147853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.409110 (E_RNA)
where:
Base-Base interactions energy: -284.152
where: short stacking energy: -151.242
Base-Backbone interact. energy: -1.033
local terms energy: -265.224739
where:
bonds (distance) C4'-P energy: -73.004
bonds (distance) P-C4' energy: -60.687
flat angles C4'-P-C4' energy: -59.198
flat angles P-C4'-P energy: -42.629
tors. eta vs tors. theta energy: -29.707
Dist. restrs. and SS energy: 1.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 296
Temperature: 1.200000
Total energy: -551.871630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.871630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.123376 (E_RNA)
where:
Base-Base interactions energy: -306.506
where: short stacking energy: -171.078
Base-Backbone interact. energy: -1.941
local terms energy: -243.675620
where:
bonds (distance) C4'-P energy: -57.025
bonds (distance) P-C4' energy: -60.723
flat angles C4'-P-C4' energy: -64.109
flat angles P-C4'-P energy: -28.719
tors. eta vs tors. theta energy: -33.099
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 296
Temperature: 1.250000
Total energy: -506.317030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.317030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.398468 (E_RNA)
where:
Base-Base interactions energy: -277.325
where: short stacking energy: -136.967
Base-Backbone interact. energy: 2.539
local terms energy: -232.612092
where:
bonds (distance) C4'-P energy: -58.600
bonds (distance) P-C4' energy: -57.344
flat angles C4'-P-C4' energy: -58.282
flat angles P-C4'-P energy: -36.851
tors. eta vs tors. theta energy: -21.535
Dist. restrs. and SS energy: 1.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 296
Temperature: 1.300000
Total energy: -487.940377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.940377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.044676 (E_RNA)
where:
Base-Base interactions energy: -277.832
where: short stacking energy: -116.699
Base-Backbone interact. energy: -2.200
local terms energy: -208.012607
where:
bonds (distance) C4'-P energy: -55.764
bonds (distance) P-C4' energy: -60.576
flat angles C4'-P-C4' energy: -62.867
flat angles P-C4'-P energy: -19.927
tors. eta vs tors. theta energy: -8.878
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -424.149608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.149608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.706807 (E_RNA)
where:
Base-Base interactions energy: -229.631
where: short stacking energy: -113.356
Base-Backbone interact. energy: 1.557
local terms energy: -196.632929
where:
bonds (distance) C4'-P energy: -50.115
bonds (distance) P-C4' energy: -56.412
flat angles C4'-P-C4' energy: -57.870
flat angles P-C4'-P energy: -22.333
tors. eta vs tors. theta energy: -9.903
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -1033.431689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.431689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.819003 (E_RNA)
where:
Base-Base interactions energy: -690.171
where: short stacking energy: -284.057
Base-Backbone interact. energy: -1.954
local terms energy: -341.694147
where:
bonds (distance) C4'-P energy: -73.335
bonds (distance) P-C4' energy: -68.668
flat angles C4'-P-C4' energy: -71.876
flat angles P-C4'-P energy: -46.763
tors. eta vs tors. theta energy: -81.053
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 297
Temperature: 0.950000
Total energy: -1023.412537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.412537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.571073 (E_RNA)
where:
Base-Base interactions energy: -656.532
where: short stacking energy: -294.776
Base-Backbone interact. energy: -1.576
local terms energy: -365.462794
where:
bonds (distance) C4'-P energy: -66.111
bonds (distance) P-C4' energy: -75.303
flat angles C4'-P-C4' energy: -75.195
flat angles P-C4'-P energy: -50.892
tors. eta vs tors. theta energy: -97.962
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 297
Temperature: 1.000000
Total energy: -867.263791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.263791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.393854 (E_RNA)
where:
Base-Base interactions energy: -552.342
where: short stacking energy: -248.584
Base-Backbone interact. energy: -0.373
local terms energy: -314.678978
where:
bonds (distance) C4'-P energy: -63.373
bonds (distance) P-C4' energy: -73.457
flat angles C4'-P-C4' energy: -62.153
flat angles P-C4'-P energy: -43.511
tors. eta vs tors. theta energy: -72.185
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 297
Temperature: 1.050000
Total energy: -754.623101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.623101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.171494 (E_RNA)
where:
Base-Base interactions energy: -453.753
where: short stacking energy: -195.251
Base-Backbone interact. energy: -2.222
local terms energy: -299.196181
where:
bonds (distance) C4'-P energy: -62.179
bonds (distance) P-C4' energy: -70.210
flat angles C4'-P-C4' energy: -68.320
flat angles P-C4'-P energy: -42.721
tors. eta vs tors. theta energy: -55.767
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 297
Temperature: 1.100000
Total energy: -625.145038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.145038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.393048 (E_RNA)
where:
Base-Base interactions energy: -371.551
where: short stacking energy: -179.026
Base-Backbone interact. energy: -0.650
local terms energy: -253.192294
where:
bonds (distance) C4'-P energy: -55.264
bonds (distance) P-C4' energy: -63.762
flat angles C4'-P-C4' energy: -60.363
flat angles P-C4'-P energy: -36.666
tors. eta vs tors. theta energy: -37.137
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 297
Temperature: 1.150000
Total energy: -640.132641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.132641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.351002 (E_RNA)
where:
Base-Base interactions energy: -359.868
where: short stacking energy: -186.789
Base-Backbone interact. energy: -2.364
local terms energy: -278.119002
where:
bonds (distance) C4'-P energy: -63.112
bonds (distance) P-C4' energy: -69.653
flat angles C4'-P-C4' energy: -60.483
flat angles P-C4'-P energy: -38.117
tors. eta vs tors. theta energy: -46.754
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 297
Temperature: 1.200000
Total energy: -491.943427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.943427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.183719 (E_RNA)
where:
Base-Base interactions energy: -266.694
where: short stacking energy: -130.694
Base-Backbone interact. energy: 1.564
local terms energy: -227.053087
where:
bonds (distance) C4'-P energy: -69.639
bonds (distance) P-C4' energy: -62.583
flat angles C4'-P-C4' energy: -54.256
flat angles P-C4'-P energy: -23.716
tors. eta vs tors. theta energy: -16.860
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 297
Temperature: 1.250000
Total energy: -546.453918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.453918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.463367 (E_RNA)
where:
Base-Base interactions energy: -300.116
where: short stacking energy: -142.667
Base-Backbone interact. energy: 1.989
local terms energy: -249.336409
where:
bonds (distance) C4'-P energy: -57.923
bonds (distance) P-C4' energy: -67.295
flat angles C4'-P-C4' energy: -64.538
flat angles P-C4'-P energy: -32.364
tors. eta vs tors. theta energy: -27.217
Dist. restrs. and SS energy: 1.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 297
Temperature: 1.300000
Total energy: -496.733120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.733120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.915892 (E_RNA)
where:
Base-Base interactions energy: -289.390
where: short stacking energy: -130.405
Base-Backbone interact. energy: -1.337
local terms energy: -207.188836
where:
bonds (distance) C4'-P energy: -51.112
bonds (distance) P-C4' energy: -41.342
flat angles C4'-P-C4' energy: -66.994
flat angles P-C4'-P energy: -39.399
tors. eta vs tors. theta energy: -8.341
Dist. restrs. and SS energy: 1.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -442.544794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.544794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.612059 (E_RNA)
where:
Base-Base interactions energy: -234.548
where: short stacking energy: -107.251
Base-Backbone interact. energy: 0.452
local terms energy: -208.515828
where:
bonds (distance) C4'-P energy: -61.918
bonds (distance) P-C4' energy: -53.900
flat angles C4'-P-C4' energy: -64.489
flat angles P-C4'-P energy: -24.056
tors. eta vs tors. theta energy: -4.154
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -1044.243854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.243854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.817753 (E_RNA)
where:
Base-Base interactions energy: -688.876
where: short stacking energy: -289.674
Base-Backbone interact. energy: -3.629
local terms energy: -352.312784
where:
bonds (distance) C4'-P energy: -68.032
bonds (distance) P-C4' energy: -72.479
flat angles C4'-P-C4' energy: -83.573
flat angles P-C4'-P energy: -52.045
tors. eta vs tors. theta energy: -76.184
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 298
Temperature: 0.950000
Total energy: -1010.802872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.802872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.059634 (E_RNA)
where:
Base-Base interactions energy: -659.154
where: short stacking energy: -315.359
Base-Backbone interact. energy: 0.213
local terms energy: -352.118454
where:
bonds (distance) C4'-P energy: -74.173
bonds (distance) P-C4' energy: -63.479
flat angles C4'-P-C4' energy: -75.191
flat angles P-C4'-P energy: -40.094
tors. eta vs tors. theta energy: -99.181
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 298
Temperature: 1.000000
Total energy: -889.273485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.273485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.398182 (E_RNA)
where:
Base-Base interactions energy: -548.649
where: short stacking energy: -254.772
Base-Backbone interact. energy: 1.325
local terms energy: -342.073987
where:
bonds (distance) C4'-P energy: -75.261
bonds (distance) P-C4' energy: -77.079
flat angles C4'-P-C4' energy: -70.545
flat angles P-C4'-P energy: -45.252
tors. eta vs tors. theta energy: -73.937
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 298
Temperature: 1.050000
Total energy: -751.208444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.208444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.396961 (E_RNA)
where:
Base-Base interactions energy: -472.165
where: short stacking energy: -209.173
Base-Backbone interact. energy: 2.938
local terms energy: -282.169911
where:
bonds (distance) C4'-P energy: -63.188
bonds (distance) P-C4' energy: -62.963
flat angles C4'-P-C4' energy: -60.547
flat angles P-C4'-P energy: -41.168
tors. eta vs tors. theta energy: -54.304
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 298
Temperature: 1.100000
Total energy: -667.338372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.338372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.592604 (E_RNA)
where:
Base-Base interactions energy: -396.427
where: short stacking energy: -195.260
Base-Backbone interact. energy: -0.874
local terms energy: -270.292088
where:
bonds (distance) C4'-P energy: -59.126
bonds (distance) P-C4' energy: -62.501
flat angles C4'-P-C4' energy: -61.586
flat angles P-C4'-P energy: -42.219
tors. eta vs tors. theta energy: -44.860
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 298
Temperature: 1.150000
Total energy: -641.910943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.910943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.425106 (E_RNA)
where:
Base-Base interactions energy: -367.044
where: short stacking energy: -185.825
Base-Backbone interact. energy: -1.178
local terms energy: -274.203111
where:
bonds (distance) C4'-P energy: -72.565
bonds (distance) P-C4' energy: -66.447
flat angles C4'-P-C4' energy: -53.851
flat angles P-C4'-P energy: -44.276
tors. eta vs tors. theta energy: -37.063
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 298
Temperature: 1.200000
Total energy: -513.335764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.335764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.702162 (E_RNA)
where:
Base-Base interactions energy: -270.392
where: short stacking energy: -123.936
Base-Backbone interact. energy: -1.289
local terms energy: -242.021140
where:
bonds (distance) C4'-P energy: -61.788
bonds (distance) P-C4' energy: -69.928
flat angles C4'-P-C4' energy: -57.446
flat angles P-C4'-P energy: -41.833
tors. eta vs tors. theta energy: -11.026
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 298
Temperature: 1.250000
Total energy: -483.827877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.827877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.179632 (E_RNA)
where:
Base-Base interactions energy: -272.923
where: short stacking energy: -138.624
Base-Backbone interact. energy: 3.583
local terms energy: -214.839011
where:
bonds (distance) C4'-P energy: -42.967
bonds (distance) P-C4' energy: -56.081
flat angles C4'-P-C4' energy: -64.799
flat angles P-C4'-P energy: -23.457
tors. eta vs tors. theta energy: -27.535
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 298
Temperature: 1.300000
Total energy: -438.994812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.994812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.377958 (E_RNA)
where:
Base-Base interactions energy: -222.908
where: short stacking energy: -111.979
Base-Backbone interact. energy: -0.889
local terms energy: -215.581399
where:
bonds (distance) C4'-P energy: -54.786
bonds (distance) P-C4' energy: -72.380
flat angles C4'-P-C4' energy: -56.006
flat angles P-C4'-P energy: -29.695
tors. eta vs tors. theta energy: -2.715
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -417.472472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.472472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.263230 (E_RNA)
where:
Base-Base interactions energy: -226.410
where: short stacking energy: -118.755
Base-Backbone interact. energy: -0.180
local terms energy: -191.673238
where:
bonds (distance) C4'-P energy: -51.074
bonds (distance) P-C4' energy: -58.775
flat angles C4'-P-C4' energy: -41.018
flat angles P-C4'-P energy: -28.454
tors. eta vs tors. theta energy: -12.353
Dist. restrs. and SS energy: 0.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -1060.885514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.885514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.162063 (E_RNA)
where:
Base-Base interactions energy: -711.905
where: short stacking energy: -304.868
Base-Backbone interact. energy: 0.691
local terms energy: -349.948032
where:
bonds (distance) C4'-P energy: -69.807
bonds (distance) P-C4' energy: -66.650
flat angles C4'-P-C4' energy: -77.434
flat angles P-C4'-P energy: -51.075
tors. eta vs tors. theta energy: -84.982
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 299
Temperature: 0.950000
Total energy: -998.070274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.070274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.363872 (E_RNA)
where:
Base-Base interactions energy: -647.737
where: short stacking energy: -292.306
Base-Backbone interact. energy: -0.674
local terms energy: -349.952994
where:
bonds (distance) C4'-P energy: -68.797
bonds (distance) P-C4' energy: -64.419
flat angles C4'-P-C4' energy: -75.352
flat angles P-C4'-P energy: -58.178
tors. eta vs tors. theta energy: -83.207
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 299
Temperature: 1.000000
Total energy: -941.164704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.164704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.545162 (E_RNA)
where:
Base-Base interactions energy: -609.589
where: short stacking energy: -272.998
Base-Backbone interact. energy: -1.178
local terms energy: -330.778011
where:
bonds (distance) C4'-P energy: -69.722
bonds (distance) P-C4' energy: -58.732
flat angles C4'-P-C4' energy: -63.370
flat angles P-C4'-P energy: -53.789
tors. eta vs tors. theta energy: -85.166
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 299
Temperature: 1.050000
Total energy: -844.658212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.658212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.800320 (E_RNA)
where:
Base-Base interactions energy: -516.151
where: short stacking energy: -247.682
Base-Backbone interact. energy: -1.197
local terms energy: -327.451909
where:
bonds (distance) C4'-P energy: -64.732
bonds (distance) P-C4' energy: -66.484
flat angles C4'-P-C4' energy: -73.442
flat angles P-C4'-P energy: -46.949
tors. eta vs tors. theta energy: -75.846
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 299
Temperature: 1.100000
Total energy: -629.045618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.045618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.385864 (E_RNA)
where:
Base-Base interactions energy: -362.177
where: short stacking energy: -193.226
Base-Backbone interact. energy: -1.989
local terms energy: -265.220378
where:
bonds (distance) C4'-P energy: -62.573
bonds (distance) P-C4' energy: -61.959
flat angles C4'-P-C4' energy: -64.318
flat angles P-C4'-P energy: -31.794
tors. eta vs tors. theta energy: -44.577
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 299
Temperature: 1.150000
Total energy: -634.231374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.231374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.486479 (E_RNA)
where:
Base-Base interactions energy: -369.666
where: short stacking energy: -177.155
Base-Backbone interact. energy: 0.126
local terms energy: -264.946570
where:
bonds (distance) C4'-P energy: -55.851
bonds (distance) P-C4' energy: -72.238
flat angles C4'-P-C4' energy: -68.876
flat angles P-C4'-P energy: -31.115
tors. eta vs tors. theta energy: -36.866
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 299
Temperature: 1.200000
Total energy: -558.816108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.816108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.146366 (E_RNA)
where:
Base-Base interactions energy: -337.191
where: short stacking energy: -157.125
Base-Backbone interact. energy: -2.789
local terms energy: -219.166838
where:
bonds (distance) C4'-P energy: -55.368
bonds (distance) P-C4' energy: -56.881
flat angles C4'-P-C4' energy: -54.646
flat angles P-C4'-P energy: -32.158
tors. eta vs tors. theta energy: -20.115
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 299
Temperature: 1.250000
Total energy: -488.028092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.028092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.241382 (E_RNA)
where:
Base-Base interactions energy: -268.924
where: short stacking energy: -105.253
Base-Backbone interact. energy: -0.339
local terms energy: -218.978338
where:
bonds (distance) C4'-P energy: -58.329
bonds (distance) P-C4' energy: -64.972
flat angles C4'-P-C4' energy: -55.759
flat angles P-C4'-P energy: -37.201
tors. eta vs tors. theta energy: -2.717
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 299
Temperature: 1.300000
Total energy: -464.970483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.970483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.617481 (E_RNA)
where:
Base-Base interactions energy: -227.098
where: short stacking energy: -121.215
Base-Backbone interact. energy: 2.189
local terms energy: -240.707961
where:
bonds (distance) C4'-P energy: -53.614
bonds (distance) P-C4' energy: -78.449
flat angles C4'-P-C4' energy: -63.475
flat angles P-C4'-P energy: -30.604
tors. eta vs tors. theta energy: -14.566
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -429.507942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.507942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.694958 (E_RNA)
where:
Base-Base interactions energy: -232.158
where: short stacking energy: -111.446
Base-Backbone interact. energy: -2.064
local terms energy: -195.472814
where:
bonds (distance) C4'-P energy: -49.515
bonds (distance) P-C4' energy: -64.558
flat angles C4'-P-C4' energy: -41.632
flat angles P-C4'-P energy: -34.494
tors. eta vs tors. theta energy: -5.273
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -1073.070955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.070955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.190665 (E_RNA)
where:
Base-Base interactions energy: -723.387
where: short stacking energy: -320.502
Base-Backbone interact. energy: 0.024
local terms energy: -349.827558
where:
bonds (distance) C4'-P energy: -58.207
bonds (distance) P-C4' energy: -67.484
flat angles C4'-P-C4' energy: -74.896
flat angles P-C4'-P energy: -48.694
tors. eta vs tors. theta energy: -100.548
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 300
Temperature: 0.950000
Total energy: -1014.950057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.950057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.016765 (E_RNA)
where:
Base-Base interactions energy: -674.970
where: short stacking energy: -300.673
Base-Backbone interact. energy: 1.337
local terms energy: -341.383801
where:
bonds (distance) C4'-P energy: -69.971
bonds (distance) P-C4' energy: -64.403
flat angles C4'-P-C4' energy: -70.778
flat angles P-C4'-P energy: -49.851
tors. eta vs tors. theta energy: -86.381
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 300
Temperature: 1.000000
Total energy: -944.420499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.420499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.636919 (E_RNA)
where:
Base-Base interactions energy: -632.392
where: short stacking energy: -275.890
Base-Backbone interact. energy: -0.971
local terms energy: -311.274121
where:
bonds (distance) C4'-P energy: -59.650
bonds (distance) P-C4' energy: -66.335
flat angles C4'-P-C4' energy: -66.375
flat angles P-C4'-P energy: -45.969
tors. eta vs tors. theta energy: -72.946
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 300
Temperature: 1.050000
Total energy: -798.484119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.484119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.599488 (E_RNA)
where:
Base-Base interactions energy: -496.897
where: short stacking energy: -236.896
Base-Backbone interact. energy: 0.313
local terms energy: -302.015173
where:
bonds (distance) C4'-P energy: -52.685
bonds (distance) P-C4' energy: -70.561
flat angles C4'-P-C4' energy: -73.538
flat angles P-C4'-P energy: -40.435
tors. eta vs tors. theta energy: -64.796
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 300
Temperature: 1.100000
Total energy: -654.002334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.002334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.368293 (E_RNA)
where:
Base-Base interactions energy: -389.953
where: short stacking energy: -207.421
Base-Backbone interact. energy: -1.539
local terms energy: -262.876056
where:
bonds (distance) C4'-P energy: -66.525
bonds (distance) P-C4' energy: -55.210
flat angles C4'-P-C4' energy: -61.198
flat angles P-C4'-P energy: -37.100
tors. eta vs tors. theta energy: -42.843
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 300
Temperature: 1.150000
Total energy: -619.342853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.342853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.873217 (E_RNA)
where:
Base-Base interactions energy: -353.487
where: short stacking energy: -184.478
Base-Backbone interact. energy: -1.808
local terms energy: -264.578203
where:
bonds (distance) C4'-P energy: -58.380
bonds (distance) P-C4' energy: -57.330
flat angles C4'-P-C4' energy: -63.984
flat angles P-C4'-P energy: -39.829
tors. eta vs tors. theta energy: -45.055
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 300
Temperature: 1.200000
Total energy: -531.908682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.908682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.779543 (E_RNA)
where:
Base-Base interactions energy: -311.641
where: short stacking energy: -159.981
Base-Backbone interact. energy: 0.438
local terms energy: -221.576583
where:
bonds (distance) C4'-P energy: -49.185
bonds (distance) P-C4' energy: -60.287
flat angles C4'-P-C4' energy: -57.580
flat angles P-C4'-P energy: -35.219
tors. eta vs tors. theta energy: -19.306
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 300
Temperature: 1.250000
Total energy: -476.682050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.682050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.082448 (E_RNA)
where:
Base-Base interactions energy: -227.416
where: short stacking energy: -121.432
Base-Backbone interact. energy: -0.523
local terms energy: -250.143301
where:
bonds (distance) C4'-P energy: -67.816
bonds (distance) P-C4' energy: -68.511
flat angles C4'-P-C4' energy: -57.768
flat angles P-C4'-P energy: -38.739
tors. eta vs tors. theta energy: -17.309
Dist. restrs. and SS energy: 1.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 300
Temperature: 1.300000
Total energy: -438.355634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.355634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.902136 (E_RNA)
where:
Base-Base interactions energy: -234.522
where: short stacking energy: -109.402
Base-Backbone interact. energy: -0.997
local terms energy: -203.383314
where:
bonds (distance) C4'-P energy: -45.753
bonds (distance) P-C4' energy: -67.305
flat angles C4'-P-C4' energy: -44.097
flat angles P-C4'-P energy: -36.795
tors. eta vs tors. theta energy: -9.433
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -456.561201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.561201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.804603 (E_RNA)
where:
Base-Base interactions energy: -247.301
where: short stacking energy: -115.977
Base-Backbone interact. energy: 2.719
local terms energy: -212.221883
where:
bonds (distance) C4'-P energy: -45.227
bonds (distance) P-C4' energy: -63.890
flat angles C4'-P-C4' energy: -58.879
flat angles P-C4'-P energy: -26.581
tors. eta vs tors. theta energy: -17.645
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -1077.681038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.681038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.765685 (E_RNA)
where:
Base-Base interactions energy: -732.715
where: short stacking energy: -320.599
Base-Backbone interact. energy: -0.061
local terms energy: -344.989801
where:
bonds (distance) C4'-P energy: -70.791
bonds (distance) P-C4' energy: -54.197
flat angles C4'-P-C4' energy: -76.403
flat angles P-C4'-P energy: -52.945
tors. eta vs tors. theta energy: -90.654
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 301
Temperature: 0.950000
Total energy: -1020.492221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.492221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.709838 (E_RNA)
where:
Base-Base interactions energy: -666.871
where: short stacking energy: -289.970
Base-Backbone interact. energy: 2.158
local terms energy: -355.996323
where:
bonds (distance) C4'-P energy: -73.811
bonds (distance) P-C4' energy: -60.016
flat angles C4'-P-C4' energy: -72.728
flat angles P-C4'-P energy: -55.731
tors. eta vs tors. theta energy: -93.711
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 301
Temperature: 1.000000
Total energy: -923.774942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.774942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.966595 (E_RNA)
where:
Base-Base interactions energy: -573.268
where: short stacking energy: -253.606
Base-Backbone interact. energy: -0.990
local terms energy: -349.709084
where:
bonds (distance) C4'-P energy: -65.022
bonds (distance) P-C4' energy: -73.502
flat angles C4'-P-C4' energy: -76.304
flat angles P-C4'-P energy: -59.223
tors. eta vs tors. theta energy: -75.658
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 301
Temperature: 1.050000
Total energy: -825.706421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.706421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.248542 (E_RNA)
where:
Base-Base interactions energy: -530.722
where: short stacking energy: -248.430
Base-Backbone interact. energy: -0.392
local terms energy: -295.134337
where:
bonds (distance) C4'-P energy: -60.630
bonds (distance) P-C4' energy: -58.263
flat angles C4'-P-C4' energy: -66.371
flat angles P-C4'-P energy: -37.211
tors. eta vs tors. theta energy: -72.659
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 301
Temperature: 1.100000
Total energy: -673.648186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.648186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.685602 (E_RNA)
where:
Base-Base interactions energy: -404.169
where: short stacking energy: -190.903
Base-Backbone interact. energy: -1.453
local terms energy: -268.062959
where:
bonds (distance) C4'-P energy: -64.439
bonds (distance) P-C4' energy: -69.985
flat angles C4'-P-C4' energy: -63.551
flat angles P-C4'-P energy: -30.214
tors. eta vs tors. theta energy: -39.873
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 301
Temperature: 1.150000
Total energy: -561.080160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.080160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.155973 (E_RNA)
where:
Base-Base interactions energy: -315.063
where: short stacking energy: -161.134
Base-Backbone interact. energy: -1.464
local terms energy: -244.628215
where:
bonds (distance) C4'-P energy: -55.530
bonds (distance) P-C4' energy: -63.995
flat angles C4'-P-C4' energy: -63.294
flat angles P-C4'-P energy: -34.625
tors. eta vs tors. theta energy: -27.184
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 301
Temperature: 1.200000
Total energy: -586.230826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.230826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.258824 (E_RNA)
where:
Base-Base interactions energy: -329.746
where: short stacking energy: -161.081
Base-Backbone interact. energy: -1.031
local terms energy: -255.482590
where:
bonds (distance) C4'-P energy: -60.903
bonds (distance) P-C4' energy: -63.253
flat angles C4'-P-C4' energy: -67.734
flat angles P-C4'-P energy: -34.755
tors. eta vs tors. theta energy: -28.838
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 301
Temperature: 1.250000
Total energy: -469.974217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.974217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.031646 (E_RNA)
where:
Base-Base interactions energy: -257.813
where: short stacking energy: -143.308
Base-Backbone interact. energy: -0.175
local terms energy: -213.043909
where:
bonds (distance) C4'-P energy: -55.143
bonds (distance) P-C4' energy: -58.547
flat angles C4'-P-C4' energy: -47.108
flat angles P-C4'-P energy: -32.922
tors. eta vs tors. theta energy: -19.324
Dist. restrs. and SS energy: 1.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 301
Temperature: 1.300000
Total energy: -431.402308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.402308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.765078 (E_RNA)
where:
Base-Base interactions energy: -229.766
where: short stacking energy: -109.801
Base-Backbone interact. energy: -0.323
local terms energy: -201.676015
where:
bonds (distance) C4'-P energy: -56.018
bonds (distance) P-C4' energy: -51.859
flat angles C4'-P-C4' energy: -58.240
flat angles P-C4'-P energy: -27.716
tors. eta vs tors. theta energy: -7.842
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -458.533829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.533829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.632687 (E_RNA)
where:
Base-Base interactions energy: -247.902
where: short stacking energy: -115.434
Base-Backbone interact. energy: 2.688
local terms energy: -213.418733
where:
bonds (distance) C4'-P energy: -54.769
bonds (distance) P-C4' energy: -64.971
flat angles C4'-P-C4' energy: -45.800
flat angles P-C4'-P energy: -43.482
tors. eta vs tors. theta energy: -4.396
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -1055.541779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.541779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.577999 (E_RNA)
where:
Base-Base interactions energy: -693.694
where: short stacking energy: -309.872
Base-Backbone interact. energy: 1.769
local terms energy: -363.653129
where:
bonds (distance) C4'-P energy: -73.645
bonds (distance) P-C4' energy: -71.926
flat angles C4'-P-C4' energy: -73.273
flat angles P-C4'-P energy: -51.491
tors. eta vs tors. theta energy: -93.318
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 302
Temperature: 0.950000
Total energy: -1039.574961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.574961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.652774 (E_RNA)
where:
Base-Base interactions energy: -675.121
where: short stacking energy: -326.886
Base-Backbone interact. energy: 0.207
local terms energy: -364.738706
where:
bonds (distance) C4'-P energy: -71.422
bonds (distance) P-C4' energy: -76.774
flat angles C4'-P-C4' energy: -69.639
flat angles P-C4'-P energy: -50.720
tors. eta vs tors. theta energy: -96.184
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 302
Temperature: 1.000000
Total energy: -896.007186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.007186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.412783 (E_RNA)
where:
Base-Base interactions energy: -559.696
where: short stacking energy: -258.679
Base-Backbone interact. energy: -1.095
local terms energy: -335.622258
where:
bonds (distance) C4'-P energy: -60.369
bonds (distance) P-C4' energy: -69.480
flat angles C4'-P-C4' energy: -78.967
flat angles P-C4'-P energy: -47.835
tors. eta vs tors. theta energy: -78.971
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 302
Temperature: 1.050000
Total energy: -837.521759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.521759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.999285 (E_RNA)
where:
Base-Base interactions energy: -524.307
where: short stacking energy: -235.181
Base-Backbone interact. energy: -1.110
local terms energy: -312.582047
where:
bonds (distance) C4'-P energy: -60.721
bonds (distance) P-C4' energy: -59.787
flat angles C4'-P-C4' energy: -67.547
flat angles P-C4'-P energy: -60.850
tors. eta vs tors. theta energy: -63.678
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 302
Temperature: 1.100000
Total energy: -701.807207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.807207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.313173 (E_RNA)
where:
Base-Base interactions energy: -423.309
where: short stacking energy: -203.945
Base-Backbone interact. energy: -0.407
local terms energy: -278.596516
where:
bonds (distance) C4'-P energy: -65.052
bonds (distance) P-C4' energy: -55.677
flat angles C4'-P-C4' energy: -67.020
flat angles P-C4'-P energy: -37.536
tors. eta vs tors. theta energy: -53.312
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 302
Temperature: 1.150000
Total energy: -584.105986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.105986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.205461 (E_RNA)
where:
Base-Base interactions energy: -321.871
where: short stacking energy: -141.792
Base-Backbone interact. energy: -1.216
local terms energy: -261.118340
where:
bonds (distance) C4'-P energy: -71.534
bonds (distance) P-C4' energy: -65.753
flat angles C4'-P-C4' energy: -62.634
flat angles P-C4'-P energy: -35.509
tors. eta vs tors. theta energy: -25.689
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 302
Temperature: 1.200000
Total energy: -520.131858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.131858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.201961 (E_RNA)
where:
Base-Base interactions energy: -292.004
where: short stacking energy: -141.541
Base-Backbone interact. energy: -0.708
local terms energy: -227.490036
where:
bonds (distance) C4'-P energy: -54.142
bonds (distance) P-C4' energy: -60.556
flat angles C4'-P-C4' energy: -62.997
flat angles P-C4'-P energy: -32.909
tors. eta vs tors. theta energy: -16.886
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 302
Temperature: 1.250000
Total energy: -540.766663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.766663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.822014 (E_RNA)
where:
Base-Base interactions energy: -300.771
where: short stacking energy: -139.772
Base-Backbone interact. energy: -0.845
local terms energy: -239.206056
where:
bonds (distance) C4'-P energy: -59.677
bonds (distance) P-C4' energy: -59.694
flat angles C4'-P-C4' energy: -53.946
flat angles P-C4'-P energy: -39.684
tors. eta vs tors. theta energy: -26.205
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 302
Temperature: 1.300000
Total energy: -438.913314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.913314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.353346 (E_RNA)
where:
Base-Base interactions energy: -234.306
where: short stacking energy: -114.761
Base-Backbone interact. energy: -0.608
local terms energy: -204.439308
where:
bonds (distance) C4'-P energy: -50.447
bonds (distance) P-C4' energy: -60.368
flat angles C4'-P-C4' energy: -45.610
flat angles P-C4'-P energy: -35.206
tors. eta vs tors. theta energy: -12.808
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -430.440696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.440696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.440696 (E_RNA)
where:
Base-Base interactions energy: -212.618
where: short stacking energy: -104.783
Base-Backbone interact. energy: -1.168
local terms energy: -216.654099
where:
bonds (distance) C4'-P energy: -55.120
bonds (distance) P-C4' energy: -59.621
flat angles C4'-P-C4' energy: -57.170
flat angles P-C4'-P energy: -31.658
tors. eta vs tors. theta energy: -13.085
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -1043.674416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.674416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.737720 (E_RNA)
where:
Base-Base interactions energy: -695.466
where: short stacking energy: -296.975
Base-Backbone interact. energy: 0.925
local terms energy: -349.197261
where:
bonds (distance) C4'-P energy: -67.220
bonds (distance) P-C4' energy: -66.658
flat angles C4'-P-C4' energy: -72.528
flat angles P-C4'-P energy: -54.827
tors. eta vs tors. theta energy: -87.964
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 303
Temperature: 0.950000
Total energy: -1045.848787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.848787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.963696 (E_RNA)
where:
Base-Base interactions energy: -693.462
where: short stacking energy: -303.014
Base-Backbone interact. energy: -1.941
local terms energy: -350.560662
where:
bonds (distance) C4'-P energy: -68.194
bonds (distance) P-C4' energy: -65.710
flat angles C4'-P-C4' energy: -73.946
flat angles P-C4'-P energy: -51.461
tors. eta vs tors. theta energy: -91.251
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 303
Temperature: 1.000000
Total energy: -897.116736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.116736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.516854 (E_RNA)
where:
Base-Base interactions energy: -576.925
where: short stacking energy: -259.110
Base-Backbone interact. energy: -0.697
local terms energy: -319.894956
where:
bonds (distance) C4'-P energy: -48.731
bonds (distance) P-C4' energy: -68.293
flat angles C4'-P-C4' energy: -83.764
flat angles P-C4'-P energy: -44.374
tors. eta vs tors. theta energy: -74.732
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 303
Temperature: 1.050000
Total energy: -832.082832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.082832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.235005 (E_RNA)
where:
Base-Base interactions energy: -518.008
where: short stacking energy: -235.445
Base-Backbone interact. energy: -0.908
local terms energy: -313.319854
where:
bonds (distance) C4'-P energy: -66.977
bonds (distance) P-C4' energy: -59.258
flat angles C4'-P-C4' energy: -67.497
flat angles P-C4'-P energy: -49.843
tors. eta vs tors. theta energy: -69.744
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 303
Temperature: 1.100000
Total energy: -701.769748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.769748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.074455 (E_RNA)
where:
Base-Base interactions energy: -411.795
where: short stacking energy: -194.550
Base-Backbone interact. energy: 0.160
local terms energy: -290.439495
where:
bonds (distance) C4'-P energy: -62.781
bonds (distance) P-C4' energy: -70.298
flat angles C4'-P-C4' energy: -64.388
flat angles P-C4'-P energy: -40.747
tors. eta vs tors. theta energy: -52.226
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 303
Temperature: 1.150000
Total energy: -599.847882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.847882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.078878 (E_RNA)
where:
Base-Base interactions energy: -334.549
where: short stacking energy: -169.885
Base-Backbone interact. energy: -0.617
local terms energy: -264.912611
where:
bonds (distance) C4'-P energy: -70.957
bonds (distance) P-C4' energy: -65.953
flat angles C4'-P-C4' energy: -59.388
flat angles P-C4'-P energy: -35.204
tors. eta vs tors. theta energy: -33.411
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 303
Temperature: 1.200000
Total energy: -560.856586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.856586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.018602 (E_RNA)
where:
Base-Base interactions energy: -314.038
where: short stacking energy: -157.035
Base-Backbone interact. energy: -1.797
local terms energy: -245.183373
where:
bonds (distance) C4'-P energy: -57.979
bonds (distance) P-C4' energy: -68.688
flat angles C4'-P-C4' energy: -63.726
flat angles P-C4'-P energy: -31.467
tors. eta vs tors. theta energy: -23.324
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 303
Temperature: 1.250000
Total energy: -516.492793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.492793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.533364 (E_RNA)
where:
Base-Base interactions energy: -283.522
where: short stacking energy: -146.457
Base-Backbone interact. energy: 0.544
local terms energy: -233.554828
where:
bonds (distance) C4'-P energy: -54.131
bonds (distance) P-C4' energy: -50.628
flat angles C4'-P-C4' energy: -59.767
flat angles P-C4'-P energy: -38.628
tors. eta vs tors. theta energy: -30.401
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 303
Temperature: 1.300000
Total energy: -484.098842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.098842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.496083 (E_RNA)
where:
Base-Base interactions energy: -233.024
where: short stacking energy: -116.893
Base-Backbone interact. energy: -0.454
local terms energy: -251.017429
where:
bonds (distance) C4'-P energy: -59.855
bonds (distance) P-C4' energy: -72.247
flat angles C4'-P-C4' energy: -61.196
flat angles P-C4'-P energy: -46.111
tors. eta vs tors. theta energy: -11.609
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -421.420076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.420076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.117176 (E_RNA)
where:
Base-Base interactions energy: -232.461
where: short stacking energy: -116.851
Base-Backbone interact. energy: -1.338
local terms energy: -188.317756
where:
bonds (distance) C4'-P energy: -55.912
bonds (distance) P-C4' energy: -60.118
flat angles C4'-P-C4' energy: -46.009
flat angles P-C4'-P energy: -22.337
tors. eta vs tors. theta energy: -3.942
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -1056.086381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.086381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.560532 (E_RNA)
where:
Base-Base interactions energy: -689.453
where: short stacking energy: -287.417
Base-Backbone interact. energy: -2.717
local terms energy: -364.390454
where:
bonds (distance) C4'-P energy: -67.043
bonds (distance) P-C4' energy: -79.287
flat angles C4'-P-C4' energy: -80.640
flat angles P-C4'-P energy: -50.210
tors. eta vs tors. theta energy: -87.210
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 304
Temperature: 0.950000
Total energy: -1015.874418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.874418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.001906 (E_RNA)
where:
Base-Base interactions energy: -661.765
where: short stacking energy: -309.581
Base-Backbone interact. energy: -1.805
local terms energy: -352.431716
where:
bonds (distance) C4'-P energy: -66.210
bonds (distance) P-C4' energy: -71.574
flat angles C4'-P-C4' energy: -81.861
flat angles P-C4'-P energy: -44.752
tors. eta vs tors. theta energy: -88.035
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 304
Temperature: 1.000000
Total energy: -918.545244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.545244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.646627 (E_RNA)
where:
Base-Base interactions energy: -578.617
where: short stacking energy: -268.891
Base-Backbone interact. energy: -1.481
local terms energy: -338.548711
where:
bonds (distance) C4'-P energy: -61.639
bonds (distance) P-C4' energy: -69.955
flat angles C4'-P-C4' energy: -73.944
flat angles P-C4'-P energy: -46.452
tors. eta vs tors. theta energy: -86.559
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 304
Temperature: 1.050000
Total energy: -819.051830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.051830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.215157 (E_RNA)
where:
Base-Base interactions energy: -497.921
where: short stacking energy: -235.504
Base-Backbone interact. energy: -0.284
local terms energy: -321.010205
where:
bonds (distance) C4'-P energy: -61.230
bonds (distance) P-C4' energy: -75.332
flat angles C4'-P-C4' energy: -64.695
flat angles P-C4'-P energy: -47.303
tors. eta vs tors. theta energy: -72.450
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 304
Temperature: 1.100000
Total energy: -682.101148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.101148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.849584 (E_RNA)
where:
Base-Base interactions energy: -398.021
where: short stacking energy: -199.955
Base-Backbone interact. energy: 0.876
local terms energy: -285.704336
where:
bonds (distance) C4'-P energy: -69.118
bonds (distance) P-C4' energy: -72.707
flat angles C4'-P-C4' energy: -54.833
flat angles P-C4'-P energy: -41.550
tors. eta vs tors. theta energy: -47.497
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 304
Temperature: 1.150000
Total energy: -523.865735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.865735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.247243 (E_RNA)
where:
Base-Base interactions energy: -275.539
where: short stacking energy: -144.658
Base-Backbone interact. energy: 1.978
local terms energy: -250.686470
where:
bonds (distance) C4'-P energy: -68.219
bonds (distance) P-C4' energy: -64.678
flat angles C4'-P-C4' energy: -59.759
flat angles P-C4'-P energy: -41.371
tors. eta vs tors. theta energy: -16.659
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 304
Temperature: 1.200000
Total energy: -576.891388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.891388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.355642 (E_RNA)
where:
Base-Base interactions energy: -310.334
where: short stacking energy: -162.641
Base-Backbone interact. energy: -2.035
local terms energy: -264.986811
where:
bonds (distance) C4'-P energy: -59.148
bonds (distance) P-C4' energy: -60.529
flat angles C4'-P-C4' energy: -60.206
flat angles P-C4'-P energy: -41.949
tors. eta vs tors. theta energy: -43.156
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 304
Temperature: 1.250000
Total energy: -483.301478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.301478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.560975 (E_RNA)
where:
Base-Base interactions energy: -273.706
where: short stacking energy: -113.035
Base-Backbone interact. energy: -1.645
local terms energy: -208.209838
where:
bonds (distance) C4'-P energy: -57.164
bonds (distance) P-C4' energy: -58.997
flat angles C4'-P-C4' energy: -55.164
flat angles P-C4'-P energy: -29.872
tors. eta vs tors. theta energy: -7.012
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 304
Temperature: 1.300000
Total energy: -446.603803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.603803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.919897 (E_RNA)
where:
Base-Base interactions energy: -244.413
where: short stacking energy: -124.936
Base-Backbone interact. energy: 1.592
local terms energy: -204.098798
where:
bonds (distance) C4'-P energy: -56.252
bonds (distance) P-C4' energy: -49.547
flat angles C4'-P-C4' energy: -51.462
flat angles P-C4'-P energy: -31.511
tors. eta vs tors. theta energy: -15.327
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -428.134123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.134123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.733930 (E_RNA)
where:
Base-Base interactions energy: -224.022
where: short stacking energy: -119.403
Base-Backbone interact. energy: -0.874
local terms energy: -203.837996
where:
bonds (distance) C4'-P energy: -54.712
bonds (distance) P-C4' energy: -47.017
flat angles C4'-P-C4' energy: -50.622
flat angles P-C4'-P energy: -40.210
tors. eta vs tors. theta energy: -11.278
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -1051.028508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.028508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.332957 (E_RNA)
where:
Base-Base interactions energy: -699.675
where: short stacking energy: -289.813
Base-Backbone interact. energy: 0.885
local terms energy: -352.543411
where:
bonds (distance) C4'-P energy: -66.363
bonds (distance) P-C4' energy: -63.906
flat angles C4'-P-C4' energy: -74.505
flat angles P-C4'-P energy: -56.330
tors. eta vs tors. theta energy: -91.438
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 305
Temperature: 0.950000
Total energy: -1011.886178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.886178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.152169 (E_RNA)
where:
Base-Base interactions energy: -644.358
where: short stacking energy: -300.148
Base-Backbone interact. energy: -0.402
local terms energy: -367.392239
where:
bonds (distance) C4'-P energy: -74.497
bonds (distance) P-C4' energy: -70.051
flat angles C4'-P-C4' energy: -66.929
flat angles P-C4'-P energy: -55.889
tors. eta vs tors. theta energy: -100.026
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 305
Temperature: 1.000000
Total energy: -892.041529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.041529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.041529 (E_RNA)
where:
Base-Base interactions energy: -568.125
where: short stacking energy: -245.620
Base-Backbone interact. energy: -1.958
local terms energy: -321.958930
where:
bonds (distance) C4'-P energy: -65.815
bonds (distance) P-C4' energy: -64.130
flat angles C4'-P-C4' energy: -73.842
flat angles P-C4'-P energy: -45.755
tors. eta vs tors. theta energy: -72.417
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 305
Temperature: 1.050000
Total energy: -845.769682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.769682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.240578 (E_RNA)
where:
Base-Base interactions energy: -528.025
where: short stacking energy: -260.412
Base-Backbone interact. energy: 1.591
local terms energy: -319.806565
where:
bonds (distance) C4'-P energy: -53.007
bonds (distance) P-C4' energy: -72.683
flat angles C4'-P-C4' energy: -69.941
flat angles P-C4'-P energy: -49.524
tors. eta vs tors. theta energy: -74.651
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 305
Temperature: 1.100000
Total energy: -689.079179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.079179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.287093 (E_RNA)
where:
Base-Base interactions energy: -418.251
where: short stacking energy: -188.570
Base-Backbone interact. energy: -1.724
local terms energy: -269.311933
where:
bonds (distance) C4'-P energy: -66.136
bonds (distance) P-C4' energy: -60.124
flat angles C4'-P-C4' energy: -60.655
flat angles P-C4'-P energy: -36.757
tors. eta vs tors. theta energy: -45.640
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 305
Temperature: 1.150000
Total energy: -609.616978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.616978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.796369 (E_RNA)
where:
Base-Base interactions energy: -354.300
where: short stacking energy: -180.772
Base-Backbone interact. energy: -1.891
local terms energy: -253.604872
where:
bonds (distance) C4'-P energy: -69.438
bonds (distance) P-C4' energy: -61.423
flat angles C4'-P-C4' energy: -52.543
flat angles P-C4'-P energy: -26.635
tors. eta vs tors. theta energy: -43.566
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 305
Temperature: 1.200000
Total energy: -548.712573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.712573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.066440 (E_RNA)
where:
Base-Base interactions energy: -315.455
where: short stacking energy: -159.019
Base-Backbone interact. energy: 0.462
local terms energy: -234.073167
where:
bonds (distance) C4'-P energy: -57.916
bonds (distance) P-C4' energy: -62.448
flat angles C4'-P-C4' energy: -57.130
flat angles P-C4'-P energy: -28.427
tors. eta vs tors. theta energy: -28.152
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 305
Temperature: 1.250000
Total energy: -474.271455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.271455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.525016 (E_RNA)
where:
Base-Base interactions energy: -243.696
where: short stacking energy: -115.664
Base-Backbone interact. energy: 0.077
local terms energy: -230.906417
where:
bonds (distance) C4'-P energy: -63.753
bonds (distance) P-C4' energy: -73.094
flat angles C4'-P-C4' energy: -49.534
flat angles P-C4'-P energy: -27.473
tors. eta vs tors. theta energy: -17.053
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 305
Temperature: 1.300000
Total energy: -463.589218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.589218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.594182 (E_RNA)
where:
Base-Base interactions energy: -244.055
where: short stacking energy: -120.708
Base-Backbone interact. energy: -1.271
local terms energy: -219.268308
where:
bonds (distance) C4'-P energy: -56.484
bonds (distance) P-C4' energy: -61.489
flat angles C4'-P-C4' energy: -43.341
flat angles P-C4'-P energy: -33.892
tors. eta vs tors. theta energy: -24.063
Dist. restrs. and SS energy: 1.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -431.098368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.098368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.312546 (E_RNA)
where:
Base-Base interactions energy: -236.384
where: short stacking energy: -107.993
Base-Backbone interact. energy: -0.752
local terms energy: -194.177028
where:
bonds (distance) C4'-P energy: -49.632
bonds (distance) P-C4' energy: -56.772
flat angles C4'-P-C4' energy: -55.710
flat angles P-C4'-P energy: -33.589
tors. eta vs tors. theta energy: 1.525
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -1069.032200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.032200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.179113 (E_RNA)
where:
Base-Base interactions energy: -717.889
where: short stacking energy: -308.818
Base-Backbone interact. energy: 1.410
local terms energy: -352.700487
where:
bonds (distance) C4'-P energy: -68.363
bonds (distance) P-C4' energy: -80.728
flat angles C4'-P-C4' energy: -78.064
flat angles P-C4'-P energy: -43.252
tors. eta vs tors. theta energy: -82.294
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 306
Temperature: 0.950000
Total energy: -1002.834287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.834287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.137375 (E_RNA)
where:
Base-Base interactions energy: -648.493
where: short stacking energy: -289.611
Base-Backbone interact. energy: -0.927
local terms energy: -353.717812
where:
bonds (distance) C4'-P energy: -55.773
bonds (distance) P-C4' energy: -72.841
flat angles C4'-P-C4' energy: -75.689
flat angles P-C4'-P energy: -56.005
tors. eta vs tors. theta energy: -93.410
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 306
Temperature: 1.000000
Total energy: -868.816776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.816776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.881064 (E_RNA)
where:
Base-Base interactions energy: -549.359
where: short stacking energy: -285.701
Base-Backbone interact. energy: -1.874
local terms energy: -317.648779
where:
bonds (distance) C4'-P energy: -62.681
bonds (distance) P-C4' energy: -57.375
flat angles C4'-P-C4' energy: -75.435
flat angles P-C4'-P energy: -36.799
tors. eta vs tors. theta energy: -85.358
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 306
Temperature: 1.050000
Total energy: -851.115951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.115951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.333515 (E_RNA)
where:
Base-Base interactions energy: -531.759
where: short stacking energy: -248.811
Base-Backbone interact. energy: -0.913
local terms energy: -318.662120
where:
bonds (distance) C4'-P energy: -62.015
bonds (distance) P-C4' energy: -69.122
flat angles C4'-P-C4' energy: -72.880
flat angles P-C4'-P energy: -43.133
tors. eta vs tors. theta energy: -71.512
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 306
Temperature: 1.100000
Total energy: -684.409032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.409032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.814173 (E_RNA)
where:
Base-Base interactions energy: -406.271
where: short stacking energy: -180.837
Base-Backbone interact. energy: -0.590
local terms energy: -277.953215
where:
bonds (distance) C4'-P energy: -65.874
bonds (distance) P-C4' energy: -70.879
flat angles C4'-P-C4' energy: -60.056
flat angles P-C4'-P energy: -34.409
tors. eta vs tors. theta energy: -46.735
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 306
Temperature: 1.150000
Total energy: -581.150658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.150658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.889575 (E_RNA)
where:
Base-Base interactions energy: -319.095
where: short stacking energy: -155.241
Base-Backbone interact. energy: 1.629
local terms energy: -264.423475
where:
bonds (distance) C4'-P energy: -59.948
bonds (distance) P-C4' energy: -72.377
flat angles C4'-P-C4' energy: -67.607
flat angles P-C4'-P energy: -38.688
tors. eta vs tors. theta energy: -25.803
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 306
Temperature: 1.200000
Total energy: -565.222674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.222674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.426929 (E_RNA)
where:
Base-Base interactions energy: -303.581
where: short stacking energy: -146.576
Base-Backbone interact. energy: -0.735
local terms energy: -261.110890
where:
bonds (distance) C4'-P energy: -66.993
bonds (distance) P-C4' energy: -60.343
flat angles C4'-P-C4' energy: -68.927
flat angles P-C4'-P energy: -30.270
tors. eta vs tors. theta energy: -34.579
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 306
Temperature: 1.250000
Total energy: -483.130066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.130066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.437195 (E_RNA)
where:
Base-Base interactions energy: -275.354
where: short stacking energy: -121.996
Base-Backbone interact. energy: 2.737
local terms energy: -210.820571
where:
bonds (distance) C4'-P energy: -64.890
bonds (distance) P-C4' energy: -64.136
flat angles C4'-P-C4' energy: -39.533
flat angles P-C4'-P energy: -35.657
tors. eta vs tors. theta energy: -6.605
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 306
Temperature: 1.300000
Total energy: -440.325262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.325262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.576144 (E_RNA)
where:
Base-Base interactions energy: -231.787
where: short stacking energy: -107.895
Base-Backbone interact. energy: 1.223
local terms energy: -210.012597
where:
bonds (distance) C4'-P energy: -61.058
bonds (distance) P-C4' energy: -65.395
flat angles C4'-P-C4' energy: -46.966
flat angles P-C4'-P energy: -37.104
tors. eta vs tors. theta energy: 0.510
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -425.898688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.898688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.223928 (E_RNA)
where:
Base-Base interactions energy: -238.063
where: short stacking energy: -118.113
Base-Backbone interact. energy: 0.999
local terms energy: -189.159865
where:
bonds (distance) C4'-P energy: -37.134
bonds (distance) P-C4' energy: -67.776
flat angles C4'-P-C4' energy: -62.284
flat angles P-C4'-P energy: -16.799
tors. eta vs tors. theta energy: -5.166
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -1071.871575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.871575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.060161 (E_RNA)
where:
Base-Base interactions energy: -704.231
where: short stacking energy: -316.224
Base-Backbone interact. energy: 2.087
local terms energy: -369.915909
where:
bonds (distance) C4'-P energy: -60.853
bonds (distance) P-C4' energy: -76.963
flat angles C4'-P-C4' energy: -77.762
flat angles P-C4'-P energy: -57.985
tors. eta vs tors. theta energy: -96.353
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 307
Temperature: 0.950000
Total energy: -999.764351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.764351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.035403 (E_RNA)
where:
Base-Base interactions energy: -639.409
where: short stacking energy: -283.774
Base-Backbone interact. energy: 0.335
local terms energy: -360.961520
where:
bonds (distance) C4'-P energy: -68.660
bonds (distance) P-C4' energy: -71.982
flat angles C4'-P-C4' energy: -77.480
flat angles P-C4'-P energy: -47.750
tors. eta vs tors. theta energy: -95.089
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 307
Temperature: 1.000000
Total energy: -853.463717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.463717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.681523 (E_RNA)
where:
Base-Base interactions energy: -542.699
where: short stacking energy: -235.184
Base-Backbone interact. energy: -1.533
local terms energy: -309.449785
where:
bonds (distance) C4'-P energy: -64.054
bonds (distance) P-C4' energy: -67.531
flat angles C4'-P-C4' energy: -72.576
flat angles P-C4'-P energy: -35.845
tors. eta vs tors. theta energy: -69.443
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 307
Temperature: 1.050000
Total energy: -796.862909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.862909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.475130 (E_RNA)
where:
Base-Base interactions energy: -499.687
where: short stacking energy: -233.833
Base-Backbone interact. energy: -0.752
local terms energy: -297.036096
where:
bonds (distance) C4'-P energy: -66.850
bonds (distance) P-C4' energy: -58.341
flat angles C4'-P-C4' energy: -68.568
flat angles P-C4'-P energy: -52.842
tors. eta vs tors. theta energy: -50.436
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 307
Temperature: 1.100000
Total energy: -691.799387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.799387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.968853 (E_RNA)
where:
Base-Base interactions energy: -411.005
where: short stacking energy: -193.739
Base-Backbone interact. energy: -1.073
local terms energy: -279.890899
where:
bonds (distance) C4'-P energy: -59.804
bonds (distance) P-C4' energy: -71.262
flat angles C4'-P-C4' energy: -62.997
flat angles P-C4'-P energy: -36.747
tors. eta vs tors. theta energy: -49.081
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 307
Temperature: 1.150000
Total energy: -585.051834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.051834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.310327 (E_RNA)
where:
Base-Base interactions energy: -341.056
where: short stacking energy: -167.050
Base-Backbone interact. energy: -2.286
local terms energy: -241.968438
where:
bonds (distance) C4'-P energy: -51.099
bonds (distance) P-C4' energy: -65.886
flat angles C4'-P-C4' energy: -61.729
flat angles P-C4'-P energy: -29.812
tors. eta vs tors. theta energy: -33.442
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 307
Temperature: 1.200000
Total energy: -507.801513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.801513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.106341 (E_RNA)
where:
Base-Base interactions energy: -267.924
where: short stacking energy: -130.411
Base-Backbone interact. energy: -1.800
local terms energy: -238.382260
where:
bonds (distance) C4'-P energy: -55.066
bonds (distance) P-C4' energy: -68.967
flat angles C4'-P-C4' energy: -58.294
flat angles P-C4'-P energy: -39.206
tors. eta vs tors. theta energy: -16.849
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 307
Temperature: 1.250000
Total energy: -465.684070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.684070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.098026 (E_RNA)
where:
Base-Base interactions energy: -260.501
where: short stacking energy: -119.047
Base-Backbone interact. energy: -0.764
local terms energy: -204.832802
where:
bonds (distance) C4'-P energy: -50.614
bonds (distance) P-C4' energy: -62.705
flat angles C4'-P-C4' energy: -59.247
flat angles P-C4'-P energy: -23.947
tors. eta vs tors. theta energy: -8.320
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 307
Temperature: 1.300000
Total energy: -459.449820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.449820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.788623 (E_RNA)
where:
Base-Base interactions energy: -236.821
where: short stacking energy: -100.467
Base-Backbone interact. energy: -1.883
local terms energy: -221.085235
where:
bonds (distance) C4'-P energy: -58.210
bonds (distance) P-C4' energy: -55.629
flat angles C4'-P-C4' energy: -53.794
flat angles P-C4'-P energy: -43.904
tors. eta vs tors. theta energy: -9.548
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -437.852693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.852693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.963593 (E_RNA)
where:
Base-Base interactions energy: -252.658
where: short stacking energy: -118.822
Base-Backbone interact. energy: -3.645
local terms energy: -181.660785
where:
bonds (distance) C4'-P energy: -50.135
bonds (distance) P-C4' energy: -58.178
flat angles C4'-P-C4' energy: -49.403
flat angles P-C4'-P energy: -18.487
tors. eta vs tors. theta energy: -5.457
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -1068.821136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.821136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.868968 (E_RNA)
where:
Base-Base interactions energy: -718.004
where: short stacking energy: -307.083
Base-Backbone interact. energy: -2.821
local terms energy: -348.043704
where:
bonds (distance) C4'-P energy: -67.160
bonds (distance) P-C4' energy: -76.998
flat angles C4'-P-C4' energy: -72.395
flat angles P-C4'-P energy: -42.184
tors. eta vs tors. theta energy: -89.307
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 308
Temperature: 0.950000
Total energy: -966.082198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.082198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.112447 (E_RNA)
where:
Base-Base interactions energy: -612.065
where: short stacking energy: -280.213
Base-Backbone interact. energy: 0.120
local terms energy: -354.167866
where:
bonds (distance) C4'-P energy: -64.064
bonds (distance) P-C4' energy: -63.652
flat angles C4'-P-C4' energy: -79.093
flat angles P-C4'-P energy: -50.897
tors. eta vs tors. theta energy: -96.463
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 308
Temperature: 1.000000
Total energy: -868.636445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.636445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.436080 (E_RNA)
where:
Base-Base interactions energy: -543.637
where: short stacking energy: -265.985
Base-Backbone interact. energy: -2.406
local terms energy: -323.392871
where:
bonds (distance) C4'-P energy: -67.162
bonds (distance) P-C4' energy: -73.300
flat angles C4'-P-C4' energy: -70.856
flat angles P-C4'-P energy: -40.554
tors. eta vs tors. theta energy: -71.521
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 308
Temperature: 1.050000
Total energy: -771.330001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.330001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.042420 (E_RNA)
where:
Base-Base interactions energy: -477.559
where: short stacking energy: -251.339
Base-Backbone interact. energy: -0.238
local terms energy: -294.244779
where:
bonds (distance) C4'-P energy: -63.603
bonds (distance) P-C4' energy: -53.830
flat angles C4'-P-C4' energy: -60.344
flat angles P-C4'-P energy: -47.211
tors. eta vs tors. theta energy: -69.256
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 308
Temperature: 1.100000
Total energy: -694.478899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.478899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.695897 (E_RNA)
where:
Base-Base interactions energy: -404.684
where: short stacking energy: -196.469
Base-Backbone interact. energy: 2.384
local terms energy: -292.396073
where:
bonds (distance) C4'-P energy: -58.465
bonds (distance) P-C4' energy: -76.377
flat angles C4'-P-C4' energy: -69.077
flat angles P-C4'-P energy: -39.499
tors. eta vs tors. theta energy: -48.979
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 308
Temperature: 1.150000
Total energy: -581.371457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.371457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.696394 (E_RNA)
where:
Base-Base interactions energy: -327.741
where: short stacking energy: -173.239
Base-Backbone interact. energy: 2.102
local terms energy: -256.057646
where:
bonds (distance) C4'-P energy: -57.903
bonds (distance) P-C4' energy: -65.056
flat angles C4'-P-C4' energy: -60.300
flat angles P-C4'-P energy: -35.276
tors. eta vs tors. theta energy: -37.522
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 308
Temperature: 1.200000
Total energy: -492.842080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.842080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.052806 (E_RNA)
where:
Base-Base interactions energy: -258.401
where: short stacking energy: -140.010
Base-Backbone interact. energy: 0.172
local terms energy: -234.823440
where:
bonds (distance) C4'-P energy: -61.130
bonds (distance) P-C4' energy: -50.621
flat angles C4'-P-C4' energy: -55.440
flat angles P-C4'-P energy: -54.020
tors. eta vs tors. theta energy: -13.612
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 308
Temperature: 1.250000
Total energy: -477.712830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.712830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.832840 (E_RNA)
where:
Base-Base interactions energy: -250.560
where: short stacking energy: -113.805
Base-Backbone interact. energy: -2.999
local terms energy: -224.273824
where:
bonds (distance) C4'-P energy: -56.331
bonds (distance) P-C4' energy: -64.629
flat angles C4'-P-C4' energy: -47.647
flat angles P-C4'-P energy: -50.024
tors. eta vs tors. theta energy: -5.643
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 308
Temperature: 1.300000
Total energy: -474.829519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.829519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.122724 (E_RNA)
where:
Base-Base interactions energy: -260.347
where: short stacking energy: -135.315
Base-Backbone interact. energy: 1.315
local terms energy: -216.090063
where:
bonds (distance) C4'-P energy: -38.655
bonds (distance) P-C4' energy: -57.000
flat angles C4'-P-C4' energy: -62.039
flat angles P-C4'-P energy: -28.967
tors. eta vs tors. theta energy: -29.430
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -442.806297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.806297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.543515 (E_RNA)
where:
Base-Base interactions energy: -241.964
where: short stacking energy: -129.073
Base-Backbone interact. energy: 1.768
local terms energy: -203.346976
where:
bonds (distance) C4'-P energy: -53.754
bonds (distance) P-C4' energy: -48.402
flat angles C4'-P-C4' energy: -61.520
flat angles P-C4'-P energy: -24.579
tors. eta vs tors. theta energy: -15.091
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -1055.429475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.429475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.535435 (E_RNA)
where:
Base-Base interactions energy: -696.379
where: short stacking energy: -306.742
Base-Backbone interact. energy: 0.034
local terms energy: -359.190363
where:
bonds (distance) C4'-P energy: -61.704
bonds (distance) P-C4' energy: -77.595
flat angles C4'-P-C4' energy: -76.091
flat angles P-C4'-P energy: -49.996
tors. eta vs tors. theta energy: -93.804
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 309
Temperature: 0.950000
Total energy: -994.214991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.214991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.357868 (E_RNA)
where:
Base-Base interactions energy: -639.427
where: short stacking energy: -311.100
Base-Backbone interact. energy: -0.656
local terms energy: -354.275526
where:
bonds (distance) C4'-P energy: -71.655
bonds (distance) P-C4' energy: -67.381
flat angles C4'-P-C4' energy: -69.554
flat angles P-C4'-P energy: -47.473
tors. eta vs tors. theta energy: -98.213
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 309
Temperature: 1.000000
Total energy: -939.324779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.324779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.408615 (E_RNA)
where:
Base-Base interactions energy: -581.338
where: short stacking energy: -279.722
Base-Backbone interact. energy: 0.345
local terms energy: -358.415243
where:
bonds (distance) C4'-P energy: -51.028
bonds (distance) P-C4' energy: -76.804
flat angles C4'-P-C4' energy: -79.027
flat angles P-C4'-P energy: -57.802
tors. eta vs tors. theta energy: -93.755
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 309
Temperature: 1.050000
Total energy: -792.686219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.686219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.872373 (E_RNA)
where:
Base-Base interactions energy: -475.975
where: short stacking energy: -208.818
Base-Backbone interact. energy: -1.931
local terms energy: -314.966038
where:
bonds (distance) C4'-P energy: -71.417
bonds (distance) P-C4' energy: -66.740
flat angles C4'-P-C4' energy: -63.489
flat angles P-C4'-P energy: -47.293
tors. eta vs tors. theta energy: -66.027
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 309
Temperature: 1.100000
Total energy: -675.108597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.108597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.790293 (E_RNA)
where:
Base-Base interactions energy: -379.350
where: short stacking energy: -202.592
Base-Backbone interact. energy: -0.618
local terms energy: -295.822741
where:
bonds (distance) C4'-P energy: -66.081
bonds (distance) P-C4' energy: -69.571
flat angles C4'-P-C4' energy: -60.387
flat angles P-C4'-P energy: -47.167
tors. eta vs tors. theta energy: -52.617
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 309
Temperature: 1.150000
Total energy: -557.342221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.342221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.574493 (E_RNA)
where:
Base-Base interactions energy: -307.708
where: short stacking energy: -145.553
Base-Backbone interact. energy: -0.599
local terms energy: -249.267480
where:
bonds (distance) C4'-P energy: -57.166
bonds (distance) P-C4' energy: -62.141
flat angles C4'-P-C4' energy: -59.701
flat angles P-C4'-P energy: -44.167
tors. eta vs tors. theta energy: -26.092
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 309
Temperature: 1.200000
Total energy: -532.435591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.435591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.706039 (E_RNA)
where:
Base-Base interactions energy: -293.963
where: short stacking energy: -145.741
Base-Backbone interact. energy: 2.605
local terms energy: -241.348123
where:
bonds (distance) C4'-P energy: -57.866
bonds (distance) P-C4' energy: -65.860
flat angles C4'-P-C4' energy: -60.083
flat angles P-C4'-P energy: -39.943
tors. eta vs tors. theta energy: -17.596
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 309
Temperature: 1.250000
Total energy: -490.322811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.322811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.439722 (E_RNA)
where:
Base-Base interactions energy: -267.013
where: short stacking energy: -120.994
Base-Backbone interact. energy: -3.579
local terms energy: -219.848492
where:
bonds (distance) C4'-P energy: -51.947
bonds (distance) P-C4' energy: -57.767
flat angles C4'-P-C4' energy: -65.000
flat angles P-C4'-P energy: -34.008
tors. eta vs tors. theta energy: -11.126
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 309
Temperature: 1.300000
Total energy: -486.313713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.313713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.018643 (E_RNA)
where:
Base-Base interactions energy: -252.306
where: short stacking energy: -120.273
Base-Backbone interact. energy: -1.882
local terms energy: -232.830970
where:
bonds (distance) C4'-P energy: -65.119
bonds (distance) P-C4' energy: -64.218
flat angles C4'-P-C4' energy: -61.167
flat angles P-C4'-P energy: -33.100
tors. eta vs tors. theta energy: -9.227
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -452.898352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.898352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.223352 (E_RNA)
where:
Base-Base interactions energy: -239.103
where: short stacking energy: -94.702
Base-Backbone interact. energy: 0.790
local terms energy: -215.911193
where:
bonds (distance) C4'-P energy: -63.579
bonds (distance) P-C4' energy: -48.201
flat angles C4'-P-C4' energy: -50.198
flat angles P-C4'-P energy: -42.053
tors. eta vs tors. theta energy: -11.881
Dist. restrs. and SS energy: 1.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -1062.216029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.216029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.335043 (E_RNA)
where:
Base-Base interactions energy: -715.645
where: short stacking energy: -320.519
Base-Backbone interact. energy: -1.410
local terms energy: -345.280238
where:
bonds (distance) C4'-P energy: -67.462
bonds (distance) P-C4' energy: -62.877
flat angles C4'-P-C4' energy: -83.297
flat angles P-C4'-P energy: -45.980
tors. eta vs tors. theta energy: -85.664
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 310
Temperature: 0.950000
Total energy: -985.489504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.489504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.996872 (E_RNA)
where:
Base-Base interactions energy: -629.638
where: short stacking energy: -301.133
Base-Backbone interact. energy: -1.492
local terms energy: -354.867175
where:
bonds (distance) C4'-P energy: -75.982
bonds (distance) P-C4' energy: -68.954
flat angles C4'-P-C4' energy: -70.110
flat angles P-C4'-P energy: -47.312
tors. eta vs tors. theta energy: -92.509
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 310
Temperature: 1.000000
Total energy: -921.997359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.997359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.084647 (E_RNA)
where:
Base-Base interactions energy: -579.917
where: short stacking energy: -283.992
Base-Backbone interact. energy: 0.239
local terms energy: -342.405890
where:
bonds (distance) C4'-P energy: -66.594
bonds (distance) P-C4' energy: -68.783
flat angles C4'-P-C4' energy: -71.212
flat angles P-C4'-P energy: -50.199
tors. eta vs tors. theta energy: -85.618
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 310
Temperature: 1.050000
Total energy: -811.456782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.456782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.780463 (E_RNA)
where:
Base-Base interactions energy: -536.141
where: short stacking energy: -225.230
Base-Backbone interact. energy: -0.372
local terms energy: -275.267363
where:
bonds (distance) C4'-P energy: -57.309
bonds (distance) P-C4' energy: -53.169
flat angles C4'-P-C4' energy: -68.596
flat angles P-C4'-P energy: -31.473
tors. eta vs tors. theta energy: -64.721
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 310
Temperature: 1.100000
Total energy: -705.127009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.127009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.588102 (E_RNA)
where:
Base-Base interactions energy: -417.286
where: short stacking energy: -200.752
Base-Backbone interact. energy: -0.775
local terms energy: -287.527104
where:
bonds (distance) C4'-P energy: -64.167
bonds (distance) P-C4' energy: -65.295
flat angles C4'-P-C4' energy: -63.820
flat angles P-C4'-P energy: -55.532
tors. eta vs tors. theta energy: -38.713
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 310
Temperature: 1.150000
Total energy: -558.473468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.473468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.078169 (E_RNA)
where:
Base-Base interactions energy: -303.419
where: short stacking energy: -134.791
Base-Backbone interact. energy: -1.591
local terms energy: -254.068021
where:
bonds (distance) C4'-P energy: -63.312
bonds (distance) P-C4' energy: -70.548
flat angles C4'-P-C4' energy: -59.694
flat angles P-C4'-P energy: -33.611
tors. eta vs tors. theta energy: -26.903
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 310
Temperature: 1.200000
Total energy: -496.141390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.141390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.258161 (E_RNA)
where:
Base-Base interactions energy: -251.903
where: short stacking energy: -127.201
Base-Backbone interact. energy: -3.321
local terms energy: -242.034353
where:
bonds (distance) C4'-P energy: -57.474
bonds (distance) P-C4' energy: -71.143
flat angles C4'-P-C4' energy: -63.228
flat angles P-C4'-P energy: -29.544
tors. eta vs tors. theta energy: -20.647
Dist. restrs. and SS energy: 1.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 310
Temperature: 1.250000
Total energy: -462.080964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.080964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.579554 (E_RNA)
where:
Base-Base interactions energy: -249.789
where: short stacking energy: -115.226
Base-Backbone interact. energy: -0.858
local terms energy: -211.932372
where:
bonds (distance) C4'-P energy: -67.161
bonds (distance) P-C4' energy: -52.912
flat angles C4'-P-C4' energy: -50.849
flat angles P-C4'-P energy: -33.321
tors. eta vs tors. theta energy: -7.689
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 310
Temperature: 1.300000
Total energy: -510.385916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.385916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.608494 (E_RNA)
where:
Base-Base interactions energy: -297.675
where: short stacking energy: -137.461
Base-Backbone interact. energy: 1.325
local terms energy: -214.258647
where:
bonds (distance) C4'-P energy: -43.717
bonds (distance) P-C4' energy: -66.782
flat angles C4'-P-C4' energy: -52.750
flat angles P-C4'-P energy: -38.887
tors. eta vs tors. theta energy: -12.122
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -425.502865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.502865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.847322 (E_RNA)
where:
Base-Base interactions energy: -211.481
where: short stacking energy: -106.207
Base-Backbone interact. energy: -0.947
local terms energy: -213.419489
where:
bonds (distance) C4'-P energy: -62.643
bonds (distance) P-C4' energy: -53.157
flat angles C4'-P-C4' energy: -56.669
flat angles P-C4'-P energy: -33.889
tors. eta vs tors. theta energy: -7.062
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -1057.709294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.709294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.981669 (E_RNA)
where:
Base-Base interactions energy: -709.441
where: short stacking energy: -304.497
Base-Backbone interact. energy: -2.413
local terms energy: -346.127369
where:
bonds (distance) C4'-P energy: -66.191
bonds (distance) P-C4' energy: -64.734
flat angles C4'-P-C4' energy: -86.624
flat angles P-C4'-P energy: -39.042
tors. eta vs tors. theta energy: -89.536
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 311
Temperature: 0.950000
Total energy: -949.047940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.047940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.195459 (E_RNA)
where:
Base-Base interactions energy: -612.672
where: short stacking energy: -281.371
Base-Backbone interact. energy: -1.370
local terms energy: -335.153070
where:
bonds (distance) C4'-P energy: -64.870
bonds (distance) P-C4' energy: -73.337
flat angles C4'-P-C4' energy: -71.014
flat angles P-C4'-P energy: -48.424
tors. eta vs tors. theta energy: -77.507
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 311
Temperature: 1.000000
Total energy: -880.661931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.661931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.855307 (E_RNA)
where:
Base-Base interactions energy: -555.118
where: short stacking energy: -238.979
Base-Backbone interact. energy: -0.758
local terms energy: -324.978689
where:
bonds (distance) C4'-P energy: -61.755
bonds (distance) P-C4' energy: -61.904
flat angles C4'-P-C4' energy: -71.362
flat angles P-C4'-P energy: -56.278
tors. eta vs tors. theta energy: -73.680
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 311
Temperature: 1.050000
Total energy: -776.272146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.272146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.510306 (E_RNA)
where:
Base-Base interactions energy: -485.880
where: short stacking energy: -217.781
Base-Backbone interact. energy: 1.646
local terms energy: -292.276122
where:
bonds (distance) C4'-P energy: -59.650
bonds (distance) P-C4' energy: -66.253
flat angles C4'-P-C4' energy: -71.279
flat angles P-C4'-P energy: -36.265
tors. eta vs tors. theta energy: -58.828
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 311
Temperature: 1.100000
Total energy: -682.169529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.169529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.784489 (E_RNA)
where:
Base-Base interactions energy: -405.293
where: short stacking energy: -186.856
Base-Backbone interact. energy: -2.099
local terms energy: -275.392431
where:
bonds (distance) C4'-P energy: -58.876
bonds (distance) P-C4' energy: -62.470
flat angles C4'-P-C4' energy: -67.216
flat angles P-C4'-P energy: -45.323
tors. eta vs tors. theta energy: -41.507
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 311
Temperature: 1.150000
Total energy: -570.754124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.754124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.038504 (E_RNA)
where:
Base-Base interactions energy: -335.589
where: short stacking energy: -155.273
Base-Backbone interact. energy: 1.356
local terms energy: -236.805336
where:
bonds (distance) C4'-P energy: -50.782
bonds (distance) P-C4' energy: -54.963
flat angles C4'-P-C4' energy: -64.836
flat angles P-C4'-P energy: -39.847
tors. eta vs tors. theta energy: -26.377
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 311
Temperature: 1.200000
Total energy: -523.662798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.662798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.328386 (E_RNA)
where:
Base-Base interactions energy: -284.887
where: short stacking energy: -172.483
Base-Backbone interact. energy: -0.226
local terms energy: -239.215006
where:
bonds (distance) C4'-P energy: -53.351
bonds (distance) P-C4' energy: -61.143
flat angles C4'-P-C4' energy: -60.927
flat angles P-C4'-P energy: -31.018
tors. eta vs tors. theta energy: -32.777
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 311
Temperature: 1.250000
Total energy: -464.737423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.737423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.010752 (E_RNA)
where:
Base-Base interactions energy: -255.939
where: short stacking energy: -124.217
Base-Backbone interact. energy: 0.136
local terms energy: -209.208292
where:
bonds (distance) C4'-P energy: -53.761
bonds (distance) P-C4' energy: -60.635
flat angles C4'-P-C4' energy: -57.296
flat angles P-C4'-P energy: -28.388
tors. eta vs tors. theta energy: -9.128
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 311
Temperature: 1.300000
Total energy: -434.071416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.071416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.117033 (E_RNA)
where:
Base-Base interactions energy: -227.558
where: short stacking energy: -96.230
Base-Backbone interact. energy: -2.027
local terms energy: -204.532622
where:
bonds (distance) C4'-P energy: -58.367
bonds (distance) P-C4' energy: -63.538
flat angles C4'-P-C4' energy: -50.250
flat angles P-C4'-P energy: -37.453
tors. eta vs tors. theta energy: 5.075
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -449.541368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.541368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.830131 (E_RNA)
where:
Base-Base interactions energy: -232.288
where: short stacking energy: -114.874
Base-Backbone interact. energy: 1.551
local terms energy: -219.093685
where:
bonds (distance) C4'-P energy: -60.664
bonds (distance) P-C4' energy: -55.213
flat angles C4'-P-C4' energy: -53.636
flat angles P-C4'-P energy: -35.248
tors. eta vs tors. theta energy: -14.332
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -1063.144393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.144393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.432348 (E_RNA)
where:
Base-Base interactions energy: -721.164
where: short stacking energy: -319.489
Base-Backbone interact. energy: 3.555
local terms energy: -345.823331
where:
bonds (distance) C4'-P energy: -69.182
bonds (distance) P-C4' energy: -64.182
flat angles C4'-P-C4' energy: -83.365
flat angles P-C4'-P energy: -42.240
tors. eta vs tors. theta energy: -86.854
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 312
Temperature: 0.950000
Total energy: -955.183336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.183336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.433400 (E_RNA)
where:
Base-Base interactions energy: -616.349
where: short stacking energy: -281.885
Base-Backbone interact. energy: -1.162
local terms energy: -337.922027
where:
bonds (distance) C4'-P energy: -62.997
bonds (distance) P-C4' energy: -74.835
flat angles C4'-P-C4' energy: -68.121
flat angles P-C4'-P energy: -43.879
tors. eta vs tors. theta energy: -88.090
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 312
Temperature: 1.000000
Total energy: -869.853274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.853274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.237565 (E_RNA)
where:
Base-Base interactions energy: -562.508
where: short stacking energy: -250.164
Base-Backbone interact. energy: -0.390
local terms energy: -307.339381
where:
bonds (distance) C4'-P energy: -47.493
bonds (distance) P-C4' energy: -67.430
flat angles C4'-P-C4' energy: -71.703
flat angles P-C4'-P energy: -47.583
tors. eta vs tors. theta energy: -73.130
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 312
Temperature: 1.050000
Total energy: -794.276172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.276172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.897586 (E_RNA)
where:
Base-Base interactions energy: -494.857
where: short stacking energy: -237.150
Base-Backbone interact. energy: -1.106
local terms energy: -298.934759
where:
bonds (distance) C4'-P energy: -62.095
bonds (distance) P-C4' energy: -65.217
flat angles C4'-P-C4' energy: -56.758
flat angles P-C4'-P energy: -48.770
tors. eta vs tors. theta energy: -66.094
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 312
Temperature: 1.100000
Total energy: -742.746992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.746992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.166388 (E_RNA)
where:
Base-Base interactions energy: -436.915
where: short stacking energy: -218.475
Base-Backbone interact. energy: -1.288
local terms energy: -304.963498
where:
bonds (distance) C4'-P energy: -58.177
bonds (distance) P-C4' energy: -64.845
flat angles C4'-P-C4' energy: -77.158
flat angles P-C4'-P energy: -44.316
tors. eta vs tors. theta energy: -60.467
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 312
Temperature: 1.150000
Total energy: -560.541310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.541310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.643013 (E_RNA)
where:
Base-Base interactions energy: -323.852
where: short stacking energy: -159.358
Base-Backbone interact. energy: -0.220
local terms energy: -236.570969
where:
bonds (distance) C4'-P energy: -69.139
bonds (distance) P-C4' energy: -47.911
flat angles C4'-P-C4' energy: -50.043
flat angles P-C4'-P energy: -40.405
tors. eta vs tors. theta energy: -29.073
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 312
Temperature: 1.200000
Total energy: -521.437395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.437395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.526549 (E_RNA)
where:
Base-Base interactions energy: -272.626
where: short stacking energy: -136.959
Base-Backbone interact. energy: -0.794
local terms energy: -248.106119
where:
bonds (distance) C4'-P energy: -66.116
bonds (distance) P-C4' energy: -55.649
flat angles C4'-P-C4' energy: -60.203
flat angles P-C4'-P energy: -37.311
tors. eta vs tors. theta energy: -28.827
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 312
Temperature: 1.250000
Total energy: -521.037175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.037175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.342971 (E_RNA)
where:
Base-Base interactions energy: -295.237
where: short stacking energy: -133.347
Base-Backbone interact. energy: -0.068
local terms energy: -226.038288
where:
bonds (distance) C4'-P energy: -63.609
bonds (distance) P-C4' energy: -55.063
flat angles C4'-P-C4' energy: -48.648
flat angles P-C4'-P energy: -36.323
tors. eta vs tors. theta energy: -22.395
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 312
Temperature: 1.300000
Total energy: -427.437402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.437402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.895590 (E_RNA)
where:
Base-Base interactions energy: -229.085
where: short stacking energy: -101.920
Base-Backbone interact. energy: -1.152
local terms energy: -197.658658
where:
bonds (distance) C4'-P energy: -61.548
bonds (distance) P-C4' energy: -67.598
flat angles C4'-P-C4' energy: -53.359
flat angles P-C4'-P energy: -22.575
tors. eta vs tors. theta energy: 7.421
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -418.253735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.253735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.578516 (E_RNA)
where:
Base-Base interactions energy: -212.076
where: short stacking energy: -115.191
Base-Backbone interact. energy: -1.636
local terms energy: -210.867129
where:
bonds (distance) C4'-P energy: -55.017
bonds (distance) P-C4' energy: -58.336
flat angles C4'-P-C4' energy: -49.927
flat angles P-C4'-P energy: -36.721
tors. eta vs tors. theta energy: -10.866
Dist. restrs. and SS energy: 6.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -1041.607548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.607548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.650417 (E_RNA)
where:
Base-Base interactions energy: -685.669
where: short stacking energy: -294.006
Base-Backbone interact. energy: 4.007
local terms energy: -359.988742
where:
bonds (distance) C4'-P energy: -73.458
bonds (distance) P-C4' energy: -71.334
flat angles C4'-P-C4' energy: -78.047
flat angles P-C4'-P energy: -49.722
tors. eta vs tors. theta energy: -87.428
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 313
Temperature: 0.950000
Total energy: -982.105120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.105120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.291293 (E_RNA)
where:
Base-Base interactions energy: -628.374
where: short stacking energy: -313.493
Base-Backbone interact. energy: -1.322
local terms energy: -352.594719
where:
bonds (distance) C4'-P energy: -66.855
bonds (distance) P-C4' energy: -65.623
flat angles C4'-P-C4' energy: -73.582
flat angles P-C4'-P energy: -50.654
tors. eta vs tors. theta energy: -95.880
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 313
Temperature: 1.000000
Total energy: -860.850593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.850593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.106962 (E_RNA)
where:
Base-Base interactions energy: -564.909
where: short stacking energy: -263.015
Base-Backbone interact. energy: -1.641
local terms energy: -294.557227
where:
bonds (distance) C4'-P energy: -60.790
bonds (distance) P-C4' energy: -56.372
flat angles C4'-P-C4' energy: -66.924
flat angles P-C4'-P energy: -40.099
tors. eta vs tors. theta energy: -70.372
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 313
Temperature: 1.050000
Total energy: -780.605040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.605040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.971050 (E_RNA)
where:
Base-Base interactions energy: -491.867
where: short stacking energy: -243.557
Base-Backbone interact. energy: -2.482
local terms energy: -286.622346
where:
bonds (distance) C4'-P energy: -56.526
bonds (distance) P-C4' energy: -68.307
flat angles C4'-P-C4' energy: -66.930
flat angles P-C4'-P energy: -41.982
tors. eta vs tors. theta energy: -52.878
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 313
Temperature: 1.100000
Total energy: -677.294198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.294198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.559632 (E_RNA)
where:
Base-Base interactions energy: -389.665
where: short stacking energy: -174.184
Base-Backbone interact. energy: -2.458
local terms energy: -285.436090
where:
bonds (distance) C4'-P energy: -63.087
bonds (distance) P-C4' energy: -66.336
flat angles C4'-P-C4' energy: -64.077
flat angles P-C4'-P energy: -43.510
tors. eta vs tors. theta energy: -48.427
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 313
Temperature: 1.150000
Total energy: -555.798790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.798790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.913090 (E_RNA)
where:
Base-Base interactions energy: -320.068
where: short stacking energy: -160.581
Base-Backbone interact. energy: -0.753
local terms energy: -235.091957
where:
bonds (distance) C4'-P energy: -52.219
bonds (distance) P-C4' energy: -58.905
flat angles C4'-P-C4' energy: -58.688
flat angles P-C4'-P energy: -32.406
tors. eta vs tors. theta energy: -32.874
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 313
Temperature: 1.200000
Total energy: -588.507069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.507069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.796664 (E_RNA)
where:
Base-Base interactions energy: -338.476
where: short stacking energy: -186.594
Base-Backbone interact. energy: -2.659
local terms energy: -247.661544
where:
bonds (distance) C4'-P energy: -57.098
bonds (distance) P-C4' energy: -53.366
flat angles C4'-P-C4' energy: -66.398
flat angles P-C4'-P energy: -37.355
tors. eta vs tors. theta energy: -33.444
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 313
Temperature: 1.250000
Total energy: -489.910460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.910460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.091348 (E_RNA)
where:
Base-Base interactions energy: -271.080
where: short stacking energy: -120.463
Base-Backbone interact. energy: -3.170
local terms energy: -215.840857
where:
bonds (distance) C4'-P energy: -66.117
bonds (distance) P-C4' energy: -54.145
flat angles C4'-P-C4' energy: -56.360
flat angles P-C4'-P energy: -29.189
tors. eta vs tors. theta energy: -10.030
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 313
Temperature: 1.300000
Total energy: -463.104934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.104934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.299664 (E_RNA)
where:
Base-Base interactions energy: -250.287
where: short stacking energy: -110.611
Base-Backbone interact. energy: -1.803
local terms energy: -211.209752
where:
bonds (distance) C4'-P energy: -54.683
bonds (distance) P-C4' energy: -58.626
flat angles C4'-P-C4' energy: -43.626
flat angles P-C4'-P energy: -45.922
tors. eta vs tors. theta energy: -8.354
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -449.570619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.570619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.665167 (E_RNA)
where:
Base-Base interactions energy: -255.829
where: short stacking energy: -125.869
Base-Backbone interact. energy: 2.988
local terms energy: -196.824205
where:
bonds (distance) C4'-P energy: -65.934
bonds (distance) P-C4' energy: -40.634
flat angles C4'-P-C4' energy: -45.792
flat angles P-C4'-P energy: -35.961
tors. eta vs tors. theta energy: -8.504
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -1075.506721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.506721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.733026 (E_RNA)
where:
Base-Base interactions energy: -701.399
where: short stacking energy: -305.423
Base-Backbone interact. energy: -1.121
local terms energy: -373.213215
where:
bonds (distance) C4'-P energy: -75.244
bonds (distance) P-C4' energy: -68.041
flat angles C4'-P-C4' energy: -82.662
flat angles P-C4'-P energy: -47.421
tors. eta vs tors. theta energy: -99.844
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 314
Temperature: 0.950000
Total energy: -980.113978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.113978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.407453 (E_RNA)
where:
Base-Base interactions energy: -654.578
where: short stacking energy: -287.379
Base-Backbone interact. energy: -1.064
local terms energy: -324.765660
where:
bonds (distance) C4'-P energy: -59.448
bonds (distance) P-C4' energy: -70.156
flat angles C4'-P-C4' energy: -61.458
flat angles P-C4'-P energy: -51.237
tors. eta vs tors. theta energy: -82.467
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 314
Temperature: 1.000000
Total energy: -893.283726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.283726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.636267 (E_RNA)
where:
Base-Base interactions energy: -584.317
where: short stacking energy: -264.281
Base-Backbone interact. energy: 2.370
local terms energy: -311.689669
where:
bonds (distance) C4'-P energy: -62.999
bonds (distance) P-C4' energy: -65.285
flat angles C4'-P-C4' energy: -64.003
flat angles P-C4'-P energy: -40.423
tors. eta vs tors. theta energy: -78.980
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 314
Temperature: 1.050000
Total energy: -808.327343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.327343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.377340 (E_RNA)
where:
Base-Base interactions energy: -522.426
where: short stacking energy: -239.678
Base-Backbone interact. energy: -2.555
local terms energy: -283.396989
where:
bonds (distance) C4'-P energy: -54.879
bonds (distance) P-C4' energy: -72.205
flat angles C4'-P-C4' energy: -64.238
flat angles P-C4'-P energy: -43.253
tors. eta vs tors. theta energy: -48.821
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 314
Temperature: 1.100000
Total energy: -669.936829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.936829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.315369 (E_RNA)
where:
Base-Base interactions energy: -402.315
where: short stacking energy: -212.214
Base-Backbone interact. energy: 2.258
local terms energy: -270.258539
where:
bonds (distance) C4'-P energy: -57.702
bonds (distance) P-C4' energy: -69.880
flat angles C4'-P-C4' energy: -51.632
flat angles P-C4'-P energy: -40.434
tors. eta vs tors. theta energy: -50.612
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 314
Temperature: 1.150000
Total energy: -560.336928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.336928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.479375 (E_RNA)
where:
Base-Base interactions energy: -317.422
where: short stacking energy: -170.771
Base-Backbone interact. energy: 2.679
local terms energy: -245.737066
where:
bonds (distance) C4'-P energy: -54.986
bonds (distance) P-C4' energy: -63.026
flat angles C4'-P-C4' energy: -58.582
flat angles P-C4'-P energy: -41.024
tors. eta vs tors. theta energy: -28.118
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 314
Temperature: 1.200000
Total energy: -515.581778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.581778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.029442 (E_RNA)
where:
Base-Base interactions energy: -285.560
where: short stacking energy: -148.800
Base-Backbone interact. energy: 0.784
local terms energy: -231.253477
where:
bonds (distance) C4'-P energy: -55.339
bonds (distance) P-C4' energy: -62.673
flat angles C4'-P-C4' energy: -61.530
flat angles P-C4'-P energy: -29.403
tors. eta vs tors. theta energy: -22.308
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 314
Temperature: 1.250000
Total energy: -515.663790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.663790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.190553 (E_RNA)
where:
Base-Base interactions energy: -309.767
where: short stacking energy: -181.501
Base-Backbone interact. energy: -0.798
local terms energy: -205.625363
where:
bonds (distance) C4'-P energy: -38.549
bonds (distance) P-C4' energy: -57.165
flat angles C4'-P-C4' energy: -43.832
flat angles P-C4'-P energy: -36.657
tors. eta vs tors. theta energy: -29.421
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 314
Temperature: 1.300000
Total energy: -436.981990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.981990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.117364 (E_RNA)
where:
Base-Base interactions energy: -209.177
where: short stacking energy: -106.934
Base-Backbone interact. energy: -0.976
local terms energy: -226.964520
where:
bonds (distance) C4'-P energy: -56.586
bonds (distance) P-C4' energy: -67.851
flat angles C4'-P-C4' energy: -67.988
flat angles P-C4'-P energy: -18.441
tors. eta vs tors. theta energy: -16.097
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -449.185710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.185710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.558372 (E_RNA)
where:
Base-Base interactions energy: -244.531
where: short stacking energy: -116.634
Base-Backbone interact. energy: -0.873
local terms energy: -204.154509
where:
bonds (distance) C4'-P energy: -62.548
bonds (distance) P-C4' energy: -57.487
flat angles C4'-P-C4' energy: -39.050
flat angles P-C4'-P energy: -32.194
tors. eta vs tors. theta energy: -12.875
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -1073.601957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.601957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.883681 (E_RNA)
where:
Base-Base interactions energy: -716.471
where: short stacking energy: -316.724
Base-Backbone interact. energy: -1.573
local terms energy: -355.839178
where:
bonds (distance) C4'-P energy: -74.297
bonds (distance) P-C4' energy: -75.439
flat angles C4'-P-C4' energy: -74.143
flat angles P-C4'-P energy: -42.665
tors. eta vs tors. theta energy: -89.295
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 315
Temperature: 0.950000
Total energy: -986.208447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.208447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.423362 (E_RNA)
where:
Base-Base interactions energy: -638.178
where: short stacking energy: -293.193
Base-Backbone interact. energy: -0.585
local terms energy: -347.660634
where:
bonds (distance) C4'-P energy: -62.544
bonds (distance) P-C4' energy: -64.889
flat angles C4'-P-C4' energy: -77.001
flat angles P-C4'-P energy: -52.268
tors. eta vs tors. theta energy: -90.957
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 315
Temperature: 1.000000
Total energy: -880.802268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.802268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.347553 (E_RNA)
where:
Base-Base interactions energy: -551.814
where: short stacking energy: -249.058
Base-Backbone interact. energy: -1.947
local terms energy: -327.586841
where:
bonds (distance) C4'-P energy: -73.803
bonds (distance) P-C4' energy: -62.781
flat angles C4'-P-C4' energy: -71.128
flat angles P-C4'-P energy: -43.053
tors. eta vs tors. theta energy: -76.821
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 315
Temperature: 1.050000
Total energy: -831.072783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.072783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.177090 (E_RNA)
where:
Base-Base interactions energy: -527.781
where: short stacking energy: -229.150
Base-Backbone interact. energy: -1.998
local terms energy: -301.398140
where:
bonds (distance) C4'-P energy: -69.155
bonds (distance) P-C4' energy: -71.094
flat angles C4'-P-C4' energy: -64.027
flat angles P-C4'-P energy: -40.844
tors. eta vs tors. theta energy: -56.278
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 315
Temperature: 1.100000
Total energy: -625.808813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.808813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.662130 (E_RNA)
where:
Base-Base interactions energy: -353.943
where: short stacking energy: -179.822
Base-Backbone interact. energy: -1.030
local terms energy: -271.689595
where:
bonds (distance) C4'-P energy: -70.408
bonds (distance) P-C4' energy: -65.871
flat angles C4'-P-C4' energy: -63.546
flat angles P-C4'-P energy: -34.875
tors. eta vs tors. theta energy: -36.989
Dist. restrs. and SS energy: 0.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 315
Temperature: 1.150000
Total energy: -577.308069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.308069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.547487 (E_RNA)
where:
Base-Base interactions energy: -312.556
where: short stacking energy: -149.521
Base-Backbone interact. energy: -2.630
local terms energy: -262.361371
where:
bonds (distance) C4'-P energy: -62.752
bonds (distance) P-C4' energy: -57.908
flat angles C4'-P-C4' energy: -73.014
flat angles P-C4'-P energy: -41.372
tors. eta vs tors. theta energy: -27.315
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 315
Temperature: 1.200000
Total energy: -551.843233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.843233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.974086 (E_RNA)
where:
Base-Base interactions energy: -325.831
where: short stacking energy: -178.829
Base-Backbone interact. energy: -0.475
local terms energy: -225.668042
where:
bonds (distance) C4'-P energy: -52.911
bonds (distance) P-C4' energy: -57.990
flat angles C4'-P-C4' energy: -47.765
flat angles P-C4'-P energy: -31.974
tors. eta vs tors. theta energy: -35.028
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 315
Temperature: 1.250000
Total energy: -457.696479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.696479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.151873 (E_RNA)
where:
Base-Base interactions energy: -229.461
where: short stacking energy: -93.491
Base-Backbone interact. energy: 0.394
local terms energy: -229.084688
where:
bonds (distance) C4'-P energy: -65.363
bonds (distance) P-C4' energy: -60.093
flat angles C4'-P-C4' energy: -62.307
flat angles P-C4'-P energy: -30.052
tors. eta vs tors. theta energy: -11.269
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 315
Temperature: 1.300000
Total energy: -449.956542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.956542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.507200 (E_RNA)
where:
Base-Base interactions energy: -222.189
where: short stacking energy: -110.764
Base-Backbone interact. energy: 0.990
local terms energy: -232.308573
where:
bonds (distance) C4'-P energy: -70.091
bonds (distance) P-C4' energy: -58.525
flat angles C4'-P-C4' energy: -56.108
flat angles P-C4'-P energy: -38.212
tors. eta vs tors. theta energy: -9.372
Dist. restrs. and SS energy: 3.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -453.829568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.829568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.156312 (E_RNA)
where:
Base-Base interactions energy: -232.838
where: short stacking energy: -112.656
Base-Backbone interact. energy: 0.451
local terms energy: -221.770010
where:
bonds (distance) C4'-P energy: -54.948
bonds (distance) P-C4' energy: -74.834
flat angles C4'-P-C4' energy: -40.103
flat angles P-C4'-P energy: -42.263
tors. eta vs tors. theta energy: -9.623
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -1049.131202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.131202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.223870 (E_RNA)
where:
Base-Base interactions energy: -709.229
where: short stacking energy: -302.740
Base-Backbone interact. energy: -1.486
local terms energy: -338.509175
where:
bonds (distance) C4'-P energy: -62.847
bonds (distance) P-C4' energy: -68.368
flat angles C4'-P-C4' energy: -82.496
flat angles P-C4'-P energy: -40.363
tors. eta vs tors. theta energy: -84.435
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 316
Temperature: 0.950000
Total energy: -989.620654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.620654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.916435 (E_RNA)
where:
Base-Base interactions energy: -639.213
where: short stacking energy: -301.376
Base-Backbone interact. energy: -0.663
local terms energy: -350.040061
where:
bonds (distance) C4'-P energy: -58.846
bonds (distance) P-C4' energy: -69.673
flat angles C4'-P-C4' energy: -74.113
flat angles P-C4'-P energy: -48.529
tors. eta vs tors. theta energy: -98.878
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 316
Temperature: 1.000000
Total energy: -878.459158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.459158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.842277 (E_RNA)
where:
Base-Base interactions energy: -559.850
where: short stacking energy: -258.944
Base-Backbone interact. energy: 0.001
local terms energy: -318.992956
where:
bonds (distance) C4'-P energy: -59.926
bonds (distance) P-C4' energy: -68.642
flat angles C4'-P-C4' energy: -65.436
flat angles P-C4'-P energy: -42.525
tors. eta vs tors. theta energy: -82.464
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 316
Temperature: 1.050000
Total energy: -868.182540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.182540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.426300 (E_RNA)
where:
Base-Base interactions energy: -537.068
where: short stacking energy: -255.039
Base-Backbone interact. energy: -0.770
local terms energy: -330.587788
where:
bonds (distance) C4'-P energy: -71.222
bonds (distance) P-C4' energy: -68.741
flat angles C4'-P-C4' energy: -65.849
flat angles P-C4'-P energy: -46.945
tors. eta vs tors. theta energy: -77.832
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 316
Temperature: 1.100000
Total energy: -643.955616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.955616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.131191 (E_RNA)
where:
Base-Base interactions energy: -384.477
where: short stacking energy: -190.609
Base-Backbone interact. energy: -1.176
local terms energy: -258.478299
where:
bonds (distance) C4'-P energy: -49.218
bonds (distance) P-C4' energy: -55.010
flat angles C4'-P-C4' energy: -67.240
flat angles P-C4'-P energy: -39.226
tors. eta vs tors. theta energy: -47.783
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 316
Temperature: 1.150000
Total energy: -562.177360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.177360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.308103 (E_RNA)
where:
Base-Base interactions energy: -320.889
where: short stacking energy: -159.113
Base-Backbone interact. energy: -3.052
local terms energy: -238.367029
where:
bonds (distance) C4'-P energy: -56.352
bonds (distance) P-C4' energy: -67.646
flat angles C4'-P-C4' energy: -51.268
flat angles P-C4'-P energy: -40.528
tors. eta vs tors. theta energy: -22.574
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 316
Temperature: 1.200000
Total energy: -537.247597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.247597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.317208 (E_RNA)
where:
Base-Base interactions energy: -297.776
where: short stacking energy: -142.288
Base-Backbone interact. energy: 0.899
local terms energy: -240.440125
where:
bonds (distance) C4'-P energy: -55.336
bonds (distance) P-C4' energy: -58.436
flat angles C4'-P-C4' energy: -56.292
flat angles P-C4'-P energy: -37.736
tors. eta vs tors. theta energy: -32.640
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 316
Temperature: 1.250000
Total energy: -513.579471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.579471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.824323 (E_RNA)
where:
Base-Base interactions energy: -265.396
where: short stacking energy: -159.492
Base-Backbone interact. energy: 4.276
local terms energy: -252.703959
where:
bonds (distance) C4'-P energy: -57.548
bonds (distance) P-C4' energy: -57.251
flat angles C4'-P-C4' energy: -57.617
flat angles P-C4'-P energy: -45.017
tors. eta vs tors. theta energy: -35.271
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 316
Temperature: 1.300000
Total energy: -433.603437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.603437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.453534 (E_RNA)
where:
Base-Base interactions energy: -221.562
where: short stacking energy: -108.516
Base-Backbone interact. energy: -0.331
local terms energy: -212.560938
where:
bonds (distance) C4'-P energy: -58.363
bonds (distance) P-C4' energy: -52.601
flat angles C4'-P-C4' energy: -57.207
flat angles P-C4'-P energy: -42.405
tors. eta vs tors. theta energy: -1.985
Dist. restrs. and SS energy: 0.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -449.862938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.862938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.078202 (E_RNA)
where:
Base-Base interactions energy: -246.081
where: short stacking energy: -123.922
Base-Backbone interact. energy: -1.171
local terms energy: -202.826148
where:
bonds (distance) C4'-P energy: -48.214
bonds (distance) P-C4' energy: -54.319
flat angles C4'-P-C4' energy: -57.187
flat angles P-C4'-P energy: -29.375
tors. eta vs tors. theta energy: -13.732
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -1047.212578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.212578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.329564 (E_RNA)
where:
Base-Base interactions energy: -693.723
where: short stacking energy: -298.028
Base-Backbone interact. energy: -0.791
local terms energy: -352.815605
where:
bonds (distance) C4'-P energy: -64.985
bonds (distance) P-C4' energy: -69.232
flat angles C4'-P-C4' energy: -72.444
flat angles P-C4'-P energy: -51.651
tors. eta vs tors. theta energy: -94.502
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 317
Temperature: 0.950000
Total energy: -981.100210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.100210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.418463 (E_RNA)
where:
Base-Base interactions energy: -627.478
where: short stacking energy: -287.529
Base-Backbone interact. energy: 0.526
local terms energy: -354.465989
where:
bonds (distance) C4'-P energy: -57.794
bonds (distance) P-C4' energy: -66.343
flat angles C4'-P-C4' energy: -75.568
flat angles P-C4'-P energy: -52.773
tors. eta vs tors. theta energy: -101.987
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 317
Temperature: 1.000000
Total energy: -898.740286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.740286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.994817 (E_RNA)
where:
Base-Base interactions energy: -566.813
where: short stacking energy: -265.031
Base-Backbone interact. energy: -1.370
local terms energy: -330.812529
where:
bonds (distance) C4'-P energy: -65.813
bonds (distance) P-C4' energy: -69.259
flat angles C4'-P-C4' energy: -63.834
flat angles P-C4'-P energy: -49.520
tors. eta vs tors. theta energy: -82.387
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 317
Temperature: 1.050000
Total energy: -857.728074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.728074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.885615 (E_RNA)
where:
Base-Base interactions energy: -546.625
where: short stacking energy: -233.296
Base-Backbone interact. energy: 1.917
local terms energy: -313.177616
where:
bonds (distance) C4'-P energy: -62.591
bonds (distance) P-C4' energy: -73.233
flat angles C4'-P-C4' energy: -65.004
flat angles P-C4'-P energy: -48.672
tors. eta vs tors. theta energy: -63.677
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 317
Temperature: 1.100000
Total energy: -697.287355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.287355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.696317 (E_RNA)
where:
Base-Base interactions energy: -399.049
where: short stacking energy: -206.340
Base-Backbone interact. energy: -1.265
local terms energy: -297.382508
where:
bonds (distance) C4'-P energy: -68.209
bonds (distance) P-C4' energy: -64.543
flat angles C4'-P-C4' energy: -63.216
flat angles P-C4'-P energy: -47.687
tors. eta vs tors. theta energy: -53.728
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 317
Temperature: 1.150000
Total energy: -625.980488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.980488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.137653 (E_RNA)
where:
Base-Base interactions energy: -371.719
where: short stacking energy: -182.186
Base-Backbone interact. energy: -0.540
local terms energy: -253.879348
where:
bonds (distance) C4'-P energy: -48.542
bonds (distance) P-C4' energy: -70.856
flat angles C4'-P-C4' energy: -52.676
flat angles P-C4'-P energy: -43.987
tors. eta vs tors. theta energy: -37.818
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 317
Temperature: 1.200000
Total energy: -522.304418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.304418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.704336 (E_RNA)
where:
Base-Base interactions energy: -294.458
where: short stacking energy: -149.359
Base-Backbone interact. energy: 1.076
local terms energy: -229.321838
where:
bonds (distance) C4'-P energy: -51.928
bonds (distance) P-C4' energy: -57.879
flat angles C4'-P-C4' energy: -48.248
flat angles P-C4'-P energy: -38.781
tors. eta vs tors. theta energy: -32.486
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 317
Temperature: 1.250000
Total energy: -456.894668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.894668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.229914 (E_RNA)
where:
Base-Base interactions energy: -234.863
where: short stacking energy: -124.120
Base-Backbone interact. energy: -0.470
local terms energy: -221.896673
where:
bonds (distance) C4'-P energy: -59.612
bonds (distance) P-C4' energy: -67.567
flat angles C4'-P-C4' energy: -44.534
flat angles P-C4'-P energy: -38.248
tors. eta vs tors. theta energy: -11.935
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 317
Temperature: 1.300000
Total energy: -471.860393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.860393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.576277 (E_RNA)
where:
Base-Base interactions energy: -251.668
where: short stacking energy: -121.476
Base-Backbone interact. energy: -1.738
local terms energy: -219.170208
where:
bonds (distance) C4'-P energy: -46.214
bonds (distance) P-C4' energy: -66.098
flat angles C4'-P-C4' energy: -60.750
flat angles P-C4'-P energy: -37.040
tors. eta vs tors. theta energy: -9.068
Dist. restrs. and SS energy: 0.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -424.213669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.213669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.467918 (E_RNA)
where:
Base-Base interactions energy: -203.966
where: short stacking energy: -95.575
Base-Backbone interact. energy: 0.033
local terms energy: -220.535008
where:
bonds (distance) C4'-P energy: -54.315
bonds (distance) P-C4' energy: -76.183
flat angles C4'-P-C4' energy: -62.031
flat angles P-C4'-P energy: -23.591
tors. eta vs tors. theta energy: -4.415
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -1052.768000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.768000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.299757 (E_RNA)
where:
Base-Base interactions energy: -708.524
where: short stacking energy: -303.848
Base-Backbone interact. energy: -0.938
local terms energy: -343.837648
where:
bonds (distance) C4'-P energy: -61.965
bonds (distance) P-C4' energy: -69.256
flat angles C4'-P-C4' energy: -72.702
flat angles P-C4'-P energy: -51.292
tors. eta vs tors. theta energy: -88.624
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 318
Temperature: 0.950000
Total energy: -969.431687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.431687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.620547 (E_RNA)
where:
Base-Base interactions energy: -634.130
where: short stacking energy: -293.581
Base-Backbone interact. energy: -0.890
local terms energy: -334.600652
where:
bonds (distance) C4'-P energy: -56.519
bonds (distance) P-C4' energy: -65.721
flat angles C4'-P-C4' energy: -73.915
flat angles P-C4'-P energy: -44.756
tors. eta vs tors. theta energy: -93.689
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 318
Temperature: 1.000000
Total energy: -902.452586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.452586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.986817 (E_RNA)
where:
Base-Base interactions energy: -551.226
where: short stacking energy: -266.594
Base-Backbone interact. energy: -0.411
local terms energy: -351.350382
where:
bonds (distance) C4'-P energy: -76.356
bonds (distance) P-C4' energy: -69.529
flat angles C4'-P-C4' energy: -76.582
flat angles P-C4'-P energy: -44.735
tors. eta vs tors. theta energy: -84.149
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 318
Temperature: 1.050000
Total energy: -879.344909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.344909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.480279 (E_RNA)
where:
Base-Base interactions energy: -567.694
where: short stacking energy: -245.157
Base-Backbone interact. energy: 0.901
local terms energy: -312.686830
where:
bonds (distance) C4'-P energy: -63.846
bonds (distance) P-C4' energy: -72.413
flat angles C4'-P-C4' energy: -70.358
flat angles P-C4'-P energy: -33.081
tors. eta vs tors. theta energy: -72.988
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 318
Temperature: 1.100000
Total energy: -682.451585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.451585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.682957 (E_RNA)
where:
Base-Base interactions energy: -409.813
where: short stacking energy: -187.606
Base-Backbone interact. energy: 0.894
local terms energy: -273.763797
where:
bonds (distance) C4'-P energy: -60.836
bonds (distance) P-C4' energy: -67.226
flat angles C4'-P-C4' energy: -68.440
flat angles P-C4'-P energy: -32.790
tors. eta vs tors. theta energy: -44.473
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 318
Temperature: 1.150000
Total energy: -587.207251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.207251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.293403 (E_RNA)
where:
Base-Base interactions energy: -321.655
where: short stacking energy: -149.836
Base-Backbone interact. energy: -2.911
local terms energy: -262.727688
where:
bonds (distance) C4'-P energy: -67.297
bonds (distance) P-C4' energy: -57.768
flat angles C4'-P-C4' energy: -69.230
flat angles P-C4'-P energy: -42.162
tors. eta vs tors. theta energy: -26.270
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 318
Temperature: 1.200000
Total energy: -511.230065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.230065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.277516 (E_RNA)
where:
Base-Base interactions energy: -272.200
where: short stacking energy: -144.349
Base-Backbone interact. energy: -0.653
local terms energy: -238.424271
where:
bonds (distance) C4'-P energy: -58.711
bonds (distance) P-C4' energy: -58.774
flat angles C4'-P-C4' energy: -64.578
flat angles P-C4'-P energy: -39.530
tors. eta vs tors. theta energy: -16.832
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 318
Temperature: 1.250000
Total energy: -470.723203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.723203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.187113 (E_RNA)
where:
Base-Base interactions energy: -245.749
where: short stacking energy: -119.033
Base-Backbone interact. energy: -2.368
local terms energy: -223.069521
where:
bonds (distance) C4'-P energy: -66.482
bonds (distance) P-C4' energy: -62.145
flat angles C4'-P-C4' energy: -56.367
flat angles P-C4'-P energy: -30.327
tors. eta vs tors. theta energy: -7.749
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 318
Temperature: 1.300000
Total energy: -458.236180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.236180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.822487 (E_RNA)
where:
Base-Base interactions energy: -232.349
where: short stacking energy: -118.070
Base-Backbone interact. energy: 0.811
local terms energy: -227.284812
where:
bonds (distance) C4'-P energy: -65.555
bonds (distance) P-C4' energy: -49.378
flat angles C4'-P-C4' energy: -58.899
flat angles P-C4'-P energy: -32.737
tors. eta vs tors. theta energy: -20.717
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -436.286922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.286922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.543685 (E_RNA)
where:
Base-Base interactions energy: -225.845
where: short stacking energy: -101.086
Base-Backbone interact. energy: -1.301
local terms energy: -209.397203
where:
bonds (distance) C4'-P energy: -63.858
bonds (distance) P-C4' energy: -53.638
flat angles C4'-P-C4' energy: -62.932
flat angles P-C4'-P energy: -22.833
tors. eta vs tors. theta energy: -6.137
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -1050.021086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.021086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.146454 (E_RNA)
where:
Base-Base interactions energy: -690.248
where: short stacking energy: -316.737
Base-Backbone interact. energy: -1.379
local terms energy: -358.519436
where:
bonds (distance) C4'-P energy: -76.937
bonds (distance) P-C4' energy: -64.521
flat angles C4'-P-C4' energy: -82.635
flat angles P-C4'-P energy: -45.840
tors. eta vs tors. theta energy: -88.585
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 319
Temperature: 0.950000
Total energy: -953.126387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.126387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.436005 (E_RNA)
where:
Base-Base interactions energy: -623.810
where: short stacking energy: -282.587
Base-Backbone interact. energy: -0.525
local terms energy: -329.100684
where:
bonds (distance) C4'-P energy: -59.363
bonds (distance) P-C4' energy: -56.656
flat angles C4'-P-C4' energy: -83.670
flat angles P-C4'-P energy: -41.964
tors. eta vs tors. theta energy: -87.449
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 319
Temperature: 1.000000
Total energy: -879.609566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.609566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.248781 (E_RNA)
where:
Base-Base interactions energy: -551.940
where: short stacking energy: -264.354
Base-Backbone interact. energy: -0.309
local terms energy: -327.999928
where:
bonds (distance) C4'-P energy: -67.137
bonds (distance) P-C4' energy: -80.927
flat angles C4'-P-C4' energy: -68.905
flat angles P-C4'-P energy: -35.549
tors. eta vs tors. theta energy: -75.482
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 319
Temperature: 1.050000
Total energy: -864.861307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.861307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.155409 (E_RNA)
where:
Base-Base interactions energy: -552.790
where: short stacking energy: -245.915
Base-Backbone interact. energy: -1.543
local terms energy: -310.821887
where:
bonds (distance) C4'-P energy: -56.212
bonds (distance) P-C4' energy: -67.523
flat angles C4'-P-C4' energy: -70.872
flat angles P-C4'-P energy: -41.619
tors. eta vs tors. theta energy: -74.596
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 319
Temperature: 1.100000
Total energy: -664.803128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.803128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.080791 (E_RNA)
where:
Base-Base interactions energy: -396.371
where: short stacking energy: -200.746
Base-Backbone interact. energy: -3.824
local terms energy: -264.885261
where:
bonds (distance) C4'-P energy: -60.250
bonds (distance) P-C4' energy: -59.309
flat angles C4'-P-C4' energy: -61.073
flat angles P-C4'-P energy: -39.399
tors. eta vs tors. theta energy: -44.855
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 319
Temperature: 1.150000
Total energy: -559.441278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.441278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.704629 (E_RNA)
where:
Base-Base interactions energy: -312.839
where: short stacking energy: -166.624
Base-Backbone interact. energy: -1.215
local terms energy: -245.650830
where:
bonds (distance) C4'-P energy: -55.684
bonds (distance) P-C4' energy: -68.623
flat angles C4'-P-C4' energy: -58.425
flat angles P-C4'-P energy: -40.930
tors. eta vs tors. theta energy: -21.989
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 319
Temperature: 1.200000
Total energy: -518.358782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.358782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.653776 (E_RNA)
where:
Base-Base interactions energy: -292.007
where: short stacking energy: -157.289
Base-Backbone interact. energy: -0.086
local terms energy: -226.560723
where:
bonds (distance) C4'-P energy: -49.600
bonds (distance) P-C4' energy: -51.060
flat angles C4'-P-C4' energy: -72.634
flat angles P-C4'-P energy: -31.330
tors. eta vs tors. theta energy: -21.937
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 319
Temperature: 1.250000
Total energy: -479.652270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.652270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.119402 (E_RNA)
where:
Base-Base interactions energy: -259.296
where: short stacking energy: -137.853
Base-Backbone interact. energy: 1.995
local terms energy: -222.818304
where:
bonds (distance) C4'-P energy: -54.376
bonds (distance) P-C4' energy: -43.200
flat angles C4'-P-C4' energy: -68.395
flat angles P-C4'-P energy: -32.426
tors. eta vs tors. theta energy: -24.420
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 319
Temperature: 1.300000
Total energy: -453.458650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.458650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.229025 (E_RNA)
where:
Base-Base interactions energy: -236.053
where: short stacking energy: -116.448
Base-Backbone interact. energy: -2.651
local terms energy: -215.524779
where:
bonds (distance) C4'-P energy: -70.105
bonds (distance) P-C4' energy: -55.576
flat angles C4'-P-C4' energy: -43.582
flat angles P-C4'-P energy: -31.962
tors. eta vs tors. theta energy: -14.299
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -442.713159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.713159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.191875 (E_RNA)
where:
Base-Base interactions energy: -232.509
where: short stacking energy: -93.903
Base-Backbone interact. energy: -1.404
local terms energy: -209.279217
where:
bonds (distance) C4'-P energy: -51.792
bonds (distance) P-C4' energy: -62.571
flat angles C4'-P-C4' energy: -50.822
flat angles P-C4'-P energy: -36.010
tors. eta vs tors. theta energy: -8.084
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -1053.532686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.532686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.965297 (E_RNA)
where:
Base-Base interactions energy: -682.660
where: short stacking energy: -295.698
Base-Backbone interact. energy: -0.551
local terms energy: -370.754812
where:
bonds (distance) C4'-P energy: -73.835
bonds (distance) P-C4' energy: -72.521
flat angles C4'-P-C4' energy: -76.265
flat angles P-C4'-P energy: -57.050
tors. eta vs tors. theta energy: -91.085
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 320
Temperature: 0.950000
Total energy: -931.141811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.141811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.268514 (E_RNA)
where:
Base-Base interactions energy: -613.871
where: short stacking energy: -285.054
Base-Backbone interact. energy: 0.131
local terms energy: -317.529397
where:
bonds (distance) C4'-P energy: -62.912
bonds (distance) P-C4' energy: -66.383
flat angles C4'-P-C4' energy: -68.823
flat angles P-C4'-P energy: -38.943
tors. eta vs tors. theta energy: -80.469
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 320
Temperature: 1.000000
Total energy: -883.704437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.704437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.739757 (E_RNA)
where:
Base-Base interactions energy: -537.020
where: short stacking energy: -268.208
Base-Backbone interact. energy: -1.150
local terms energy: -345.569100
where:
bonds (distance) C4'-P energy: -74.770
bonds (distance) P-C4' energy: -69.496
flat angles C4'-P-C4' energy: -68.664
flat angles P-C4'-P energy: -45.809
tors. eta vs tors. theta energy: -86.830
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 320
Temperature: 1.050000
Total energy: -841.919460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.919460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.145681 (E_RNA)
where:
Base-Base interactions energy: -524.673
where: short stacking energy: -242.801
Base-Backbone interact. energy: -0.604
local terms energy: -316.867963
where:
bonds (distance) C4'-P energy: -71.095
bonds (distance) P-C4' energy: -58.837
flat angles C4'-P-C4' energy: -66.163
flat angles P-C4'-P energy: -49.405
tors. eta vs tors. theta energy: -71.368
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 320
Temperature: 1.100000
Total energy: -601.021023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.021023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.227324 (E_RNA)
where:
Base-Base interactions energy: -342.116
where: short stacking energy: -151.195
Base-Backbone interact. energy: -0.316
local terms energy: -258.795659
where:
bonds (distance) C4'-P energy: -60.875
bonds (distance) P-C4' energy: -74.785
flat angles C4'-P-C4' energy: -54.013
flat angles P-C4'-P energy: -37.135
tors. eta vs tors. theta energy: -31.988
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 320
Temperature: 1.150000
Total energy: -599.282674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.282674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.565296 (E_RNA)
where:
Base-Base interactions energy: -329.337
where: short stacking energy: -163.974
Base-Backbone interact. energy: -0.988
local terms energy: -269.240785
where:
bonds (distance) C4'-P energy: -67.807
bonds (distance) P-C4' energy: -66.004
flat angles C4'-P-C4' energy: -62.234
flat angles P-C4'-P energy: -37.640
tors. eta vs tors. theta energy: -35.555
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 320
Temperature: 1.200000
Total energy: -569.314437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.314437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.662325 (E_RNA)
where:
Base-Base interactions energy: -334.074
where: short stacking energy: -148.093
Base-Backbone interact. energy: -0.385
local terms energy: -235.202865
where:
bonds (distance) C4'-P energy: -61.680
bonds (distance) P-C4' energy: -58.748
flat angles C4'-P-C4' energy: -60.685
flat angles P-C4'-P energy: -22.539
tors. eta vs tors. theta energy: -31.551
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 320
Temperature: 1.250000
Total energy: -484.561180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.561180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.674480 (E_RNA)
where:
Base-Base interactions energy: -274.141
where: short stacking energy: -132.554
Base-Backbone interact. energy: 4.862
local terms energy: -215.395574
where:
bonds (distance) C4'-P energy: -62.753
bonds (distance) P-C4' energy: -45.299
flat angles C4'-P-C4' energy: -56.657
flat angles P-C4'-P energy: -36.860
tors. eta vs tors. theta energy: -13.827
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 320
Temperature: 1.300000
Total energy: -459.954943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.954943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.530508 (E_RNA)
where:
Base-Base interactions energy: -244.926
where: short stacking energy: -120.707
Base-Backbone interact. energy: 0.133
local terms energy: -215.738006
where:
bonds (distance) C4'-P energy: -57.948
bonds (distance) P-C4' energy: -63.199
flat angles C4'-P-C4' energy: -44.469
flat angles P-C4'-P energy: -36.418
tors. eta vs tors. theta energy: -13.703
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -428.936430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.936430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.508360 (E_RNA)
where:
Base-Base interactions energy: -219.830
where: short stacking energy: -113.778
Base-Backbone interact. energy: -1.029
local terms energy: -208.648713
where:
bonds (distance) C4'-P energy: -61.349
bonds (distance) P-C4' energy: -56.244
flat angles C4'-P-C4' energy: -46.362
flat angles P-C4'-P energy: -33.785
tors. eta vs tors. theta energy: -10.909
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -1050.760956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.760956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.841606 (E_RNA)
where:
Base-Base interactions energy: -703.574
where: short stacking energy: -304.913
Base-Backbone interact. energy: -0.258
local terms energy: -347.009381
where:
bonds (distance) C4'-P energy: -69.645
bonds (distance) P-C4' energy: -79.093
flat angles C4'-P-C4' energy: -64.383
flat angles P-C4'-P energy: -47.237
tors. eta vs tors. theta energy: -86.650
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 321
Temperature: 0.950000
Total energy: -931.274360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.274360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.721218 (E_RNA)
where:
Base-Base interactions energy: -574.303
where: short stacking energy: -274.879
Base-Backbone interact. energy: -0.658
local terms energy: -356.761064
where:
bonds (distance) C4'-P energy: -72.319
bonds (distance) P-C4' energy: -71.465
flat angles C4'-P-C4' energy: -72.231
flat angles P-C4'-P energy: -59.552
tors. eta vs tors. theta energy: -81.194
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 321
Temperature: 1.000000
Total energy: -927.081280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.081280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.467265 (E_RNA)
where:
Base-Base interactions energy: -562.622
where: short stacking energy: -275.223
Base-Backbone interact. energy: -0.900
local terms energy: -363.945380
where:
bonds (distance) C4'-P energy: -74.017
bonds (distance) P-C4' energy: -71.788
flat angles C4'-P-C4' energy: -73.916
flat angles P-C4'-P energy: -59.359
tors. eta vs tors. theta energy: -84.866
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 321
Temperature: 1.050000
Total energy: -888.197199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.197199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.275999 (E_RNA)
where:
Base-Base interactions energy: -579.025
where: short stacking energy: -270.134
Base-Backbone interact. energy: -1.997
local terms energy: -307.253766
where:
bonds (distance) C4'-P energy: -65.601
bonds (distance) P-C4' energy: -61.914
flat angles C4'-P-C4' energy: -62.179
flat angles P-C4'-P energy: -33.755
tors. eta vs tors. theta energy: -83.804
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 321
Temperature: 1.100000
Total energy: -629.895014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.895014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.960559 (E_RNA)
where:
Base-Base interactions energy: -359.011
where: short stacking energy: -191.828
Base-Backbone interact. energy: 1.548
local terms energy: -273.497232
where:
bonds (distance) C4'-P energy: -59.265
bonds (distance) P-C4' energy: -62.689
flat angles C4'-P-C4' energy: -61.024
flat angles P-C4'-P energy: -42.197
tors. eta vs tors. theta energy: -48.321
Dist. restrs. and SS energy: 1.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 321
Temperature: 1.150000
Total energy: -565.860728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.860728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.130538 (E_RNA)
where:
Base-Base interactions energy: -316.792
where: short stacking energy: -162.003
Base-Backbone interact. energy: 0.127
local terms energy: -249.465355
where:
bonds (distance) C4'-P energy: -61.096
bonds (distance) P-C4' energy: -63.201
flat angles C4'-P-C4' energy: -60.668
flat angles P-C4'-P energy: -30.862
tors. eta vs tors. theta energy: -33.638
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 321
Temperature: 1.200000
Total energy: -544.438915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.438915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.750047 (E_RNA)
where:
Base-Base interactions energy: -315.674
where: short stacking energy: -153.086
Base-Backbone interact. energy: -2.163
local terms energy: -226.912862
where:
bonds (distance) C4'-P energy: -56.441
bonds (distance) P-C4' energy: -63.642
flat angles C4'-P-C4' energy: -57.582
flat angles P-C4'-P energy: -27.142
tors. eta vs tors. theta energy: -22.105
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 321
Temperature: 1.250000
Total energy: -462.404072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.404072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.725140 (E_RNA)
where:
Base-Base interactions energy: -222.812
where: short stacking energy: -118.138
Base-Backbone interact. energy: -2.163
local terms energy: -237.750155
where:
bonds (distance) C4'-P energy: -54.950
bonds (distance) P-C4' energy: -64.511
flat angles C4'-P-C4' energy: -67.059
flat angles P-C4'-P energy: -36.485
tors. eta vs tors. theta energy: -14.746
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 321
Temperature: 1.300000
Total energy: -445.300547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.300547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.477267 (E_RNA)
where:
Base-Base interactions energy: -245.397
where: short stacking energy: -99.807
Base-Backbone interact. energy: 1.979
local terms energy: -202.058943
where:
bonds (distance) C4'-P energy: -46.308
bonds (distance) P-C4' energy: -68.656
flat angles C4'-P-C4' energy: -44.415
flat angles P-C4'-P energy: -42.399
tors. eta vs tors. theta energy: -0.281
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -442.959676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.959676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.652496 (E_RNA)
where:
Base-Base interactions energy: -248.437
where: short stacking energy: -95.011
Base-Backbone interact. energy: 1.551
local terms energy: -196.766468
where:
bonds (distance) C4'-P energy: -44.244
bonds (distance) P-C4' energy: -65.276
flat angles C4'-P-C4' energy: -67.583
flat angles P-C4'-P energy: -29.037
tors. eta vs tors. theta energy: 9.373
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -1056.263769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.263769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.835137 (E_RNA)
where:
Base-Base interactions energy: -690.394
where: short stacking energy: -317.761
Base-Backbone interact. energy: -1.023
local terms energy: -365.418332
where:
bonds (distance) C4'-P energy: -69.947
bonds (distance) P-C4' energy: -76.945
flat angles C4'-P-C4' energy: -74.989
flat angles P-C4'-P energy: -51.778
tors. eta vs tors. theta energy: -91.759
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 322
Temperature: 0.950000
Total energy: -932.055490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.055490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.286497 (E_RNA)
where:
Base-Base interactions energy: -598.713
where: short stacking energy: -281.899
Base-Backbone interact. energy: -0.223
local terms energy: -333.350107
where:
bonds (distance) C4'-P energy: -61.421
bonds (distance) P-C4' energy: -76.302
flat angles C4'-P-C4' energy: -69.137
flat angles P-C4'-P energy: -42.485
tors. eta vs tors. theta energy: -84.005
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 322
Temperature: 1.000000
Total energy: -903.010090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.010090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.071361 (E_RNA)
where:
Base-Base interactions energy: -579.864
where: short stacking energy: -286.115
Base-Backbone interact. energy: -0.575
local terms energy: -322.631862
where:
bonds (distance) C4'-P energy: -70.408
bonds (distance) P-C4' energy: -62.244
flat angles C4'-P-C4' energy: -71.062
flat angles P-C4'-P energy: -42.046
tors. eta vs tors. theta energy: -76.872
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 322
Temperature: 1.050000
Total energy: -877.558069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.558069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.759241 (E_RNA)
where:
Base-Base interactions energy: -553.886
where: short stacking energy: -241.085
Base-Backbone interact. energy: 0.088
local terms energy: -323.961873
where:
bonds (distance) C4'-P energy: -71.447
bonds (distance) P-C4' energy: -68.798
flat angles C4'-P-C4' energy: -74.324
flat angles P-C4'-P energy: -45.340
tors. eta vs tors. theta energy: -64.053
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 322
Temperature: 1.100000
Total energy: -670.463071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.463071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.775235 (E_RNA)
where:
Base-Base interactions energy: -370.239
where: short stacking energy: -203.390
Base-Backbone interact. energy: 0.008
local terms energy: -300.543833
where:
bonds (distance) C4'-P energy: -66.413
bonds (distance) P-C4' energy: -67.655
flat angles C4'-P-C4' energy: -64.321
flat angles P-C4'-P energy: -47.806
tors. eta vs tors. theta energy: -54.348
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 322
Temperature: 1.150000
Total energy: -575.642262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.642262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.490411 (E_RNA)
where:
Base-Base interactions energy: -319.624
where: short stacking energy: -142.918
Base-Backbone interact. energy: 0.752
local terms energy: -257.617926
where:
bonds (distance) C4'-P energy: -58.975
bonds (distance) P-C4' energy: -76.274
flat angles C4'-P-C4' energy: -61.342
flat angles P-C4'-P energy: -41.436
tors. eta vs tors. theta energy: -19.589
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 322
Temperature: 1.200000
Total energy: -594.405206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.405206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.591923 (E_RNA)
where:
Base-Base interactions energy: -327.621
where: short stacking energy: -160.631
Base-Backbone interact. energy: -2.344
local terms energy: -264.627562
where:
bonds (distance) C4'-P energy: -74.417
bonds (distance) P-C4' energy: -61.254
flat angles C4'-P-C4' energy: -60.489
flat angles P-C4'-P energy: -34.307
tors. eta vs tors. theta energy: -34.161
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 322
Temperature: 1.250000
Total energy: -485.091463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.091463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.770159 (E_RNA)
where:
Base-Base interactions energy: -258.927
where: short stacking energy: -131.175
Base-Backbone interact. energy: 2.687
local terms energy: -229.530205
where:
bonds (distance) C4'-P energy: -54.742
bonds (distance) P-C4' energy: -72.877
flat angles C4'-P-C4' energy: -58.461
flat angles P-C4'-P energy: -39.968
tors. eta vs tors. theta energy: -3.482
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 322
Temperature: 1.300000
Total energy: -447.150903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.150903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.257155 (E_RNA)
where:
Base-Base interactions energy: -247.128
where: short stacking energy: -120.402
Base-Backbone interact. energy: -2.022
local terms energy: -198.107500
where:
bonds (distance) C4'-P energy: -60.960
bonds (distance) P-C4' energy: -42.326
flat angles C4'-P-C4' energy: -51.478
flat angles P-C4'-P energy: -42.548
tors. eta vs tors. theta energy: -0.796
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -438.161277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.161277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.554939 (E_RNA)
where:
Base-Base interactions energy: -217.706
where: short stacking energy: -112.570
Base-Backbone interact. energy: 0.314
local terms energy: -221.163271
where:
bonds (distance) C4'-P energy: -57.647
bonds (distance) P-C4' energy: -53.653
flat angles C4'-P-C4' energy: -63.540
flat angles P-C4'-P energy: -40.316
tors. eta vs tors. theta energy: -6.007
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -1060.950325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.950325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.064004 (E_RNA)
where:
Base-Base interactions energy: -703.352
where: short stacking energy: -302.585
Base-Backbone interact. energy: 0.342
local terms energy: -358.054151
where:
bonds (distance) C4'-P energy: -75.672
bonds (distance) P-C4' energy: -58.872
flat angles C4'-P-C4' energy: -82.757
flat angles P-C4'-P energy: -52.642
tors. eta vs tors. theta energy: -88.111
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 323
Temperature: 0.950000
Total energy: -933.261626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.261626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.629642 (E_RNA)
where:
Base-Base interactions energy: -589.424
where: short stacking energy: -287.192
Base-Backbone interact. energy: -0.328
local terms energy: -343.877121
where:
bonds (distance) C4'-P energy: -59.048
bonds (distance) P-C4' energy: -69.502
flat angles C4'-P-C4' energy: -80.915
flat angles P-C4'-P energy: -47.788
tors. eta vs tors. theta energy: -86.624
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 323
Temperature: 1.000000
Total energy: -904.804663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.804663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.989248 (E_RNA)
where:
Base-Base interactions energy: -562.646
where: short stacking energy: -278.019
Base-Backbone interact. energy: -0.632
local terms energy: -341.710696
where:
bonds (distance) C4'-P energy: -63.120
bonds (distance) P-C4' energy: -68.684
flat angles C4'-P-C4' energy: -66.499
flat angles P-C4'-P energy: -47.927
tors. eta vs tors. theta energy: -95.480
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 323
Temperature: 1.050000
Total energy: -838.924517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.924517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.303446 (E_RNA)
where:
Base-Base interactions energy: -550.530
where: short stacking energy: -249.688
Base-Backbone interact. energy: -0.957
local terms energy: -287.815592
where:
bonds (distance) C4'-P energy: -57.072
bonds (distance) P-C4' energy: -57.876
flat angles C4'-P-C4' energy: -69.435
flat angles P-C4'-P energy: -45.257
tors. eta vs tors. theta energy: -58.176
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 323
Temperature: 1.100000
Total energy: -625.374104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.374104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.641085 (E_RNA)
where:
Base-Base interactions energy: -366.271
where: short stacking energy: -183.533
Base-Backbone interact. energy: 0.111
local terms energy: -259.480644
where:
bonds (distance) C4'-P energy: -58.224
bonds (distance) P-C4' energy: -52.400
flat angles C4'-P-C4' energy: -70.252
flat angles P-C4'-P energy: -35.029
tors. eta vs tors. theta energy: -43.576
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 323
Temperature: 1.150000
Total energy: -611.606188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.606188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.006831 (E_RNA)
where:
Base-Base interactions energy: -347.019
where: short stacking energy: -173.861
Base-Backbone interact. energy: -1.377
local terms energy: -263.610819
where:
bonds (distance) C4'-P energy: -58.548
bonds (distance) P-C4' energy: -65.387
flat angles C4'-P-C4' energy: -63.210
flat angles P-C4'-P energy: -43.087
tors. eta vs tors. theta energy: -33.380
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 323
Temperature: 1.200000
Total energy: -533.033660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.033660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.353749 (E_RNA)
where:
Base-Base interactions energy: -303.418
where: short stacking energy: -140.633
Base-Backbone interact. energy: -1.454
local terms energy: -228.481981
where:
bonds (distance) C4'-P energy: -53.633
bonds (distance) P-C4' energy: -62.686
flat angles C4'-P-C4' energy: -60.929
flat angles P-C4'-P energy: -32.965
tors. eta vs tors. theta energy: -18.269
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 323
Temperature: 1.250000
Total energy: -463.326442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.326442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.453245 (E_RNA)
where:
Base-Base interactions energy: -255.865
where: short stacking energy: -109.562
Base-Backbone interact. energy: -0.042
local terms energy: -207.545887
where:
bonds (distance) C4'-P energy: -55.842
bonds (distance) P-C4' energy: -51.690
flat angles C4'-P-C4' energy: -58.376
flat angles P-C4'-P energy: -29.015
tors. eta vs tors. theta energy: -12.623
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 323
Temperature: 1.300000
Total energy: -444.752572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.752572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.867545 (E_RNA)
where:
Base-Base interactions energy: -235.086
where: short stacking energy: -102.149
Base-Backbone interact. energy: 0.740
local terms energy: -210.522106
where:
bonds (distance) C4'-P energy: -51.122
bonds (distance) P-C4' energy: -72.541
flat angles C4'-P-C4' energy: -60.696
flat angles P-C4'-P energy: -36.095
tors. eta vs tors. theta energy: 9.933
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -434.145310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.145310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.593659 (E_RNA)
where:
Base-Base interactions energy: -218.537
where: short stacking energy: -105.852
Base-Backbone interact. energy: 0.383
local terms energy: -216.440475
where:
bonds (distance) C4'-P energy: -53.005
bonds (distance) P-C4' energy: -59.122
flat angles C4'-P-C4' energy: -52.262
flat angles P-C4'-P energy: -40.730
tors. eta vs tors. theta energy: -11.321
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -1049.980574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.980574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.251132 (E_RNA)
where:
Base-Base interactions energy: -704.343
where: short stacking energy: -324.905
Base-Backbone interact. energy: -1.315
local terms energy: -344.592324
where:
bonds (distance) C4'-P energy: -65.496
bonds (distance) P-C4' energy: -72.787
flat angles C4'-P-C4' energy: -75.484
flat angles P-C4'-P energy: -40.345
tors. eta vs tors. theta energy: -90.480
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 324
Temperature: 0.950000
Total energy: -936.117077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.117077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.526806 (E_RNA)
where:
Base-Base interactions energy: -603.694
where: short stacking energy: -291.541
Base-Backbone interact. energy: -0.061
local terms energy: -332.772031
where:
bonds (distance) C4'-P energy: -71.182
bonds (distance) P-C4' energy: -62.989
flat angles C4'-P-C4' energy: -73.593
flat angles P-C4'-P energy: -42.369
tors. eta vs tors. theta energy: -82.639
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 324
Temperature: 1.000000
Total energy: -880.570286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.570286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.829967 (E_RNA)
where:
Base-Base interactions energy: -541.729
where: short stacking energy: -262.842
Base-Backbone interact. energy: -0.458
local terms energy: -338.642798
where:
bonds (distance) C4'-P energy: -61.451
bonds (distance) P-C4' energy: -79.173
flat angles C4'-P-C4' energy: -78.055
flat angles P-C4'-P energy: -42.653
tors. eta vs tors. theta energy: -77.311
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 324
Temperature: 1.050000
Total energy: -858.174847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.174847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.413401 (E_RNA)
where:
Base-Base interactions energy: -557.470
where: short stacking energy: -216.689
Base-Backbone interact. energy: -2.541
local terms energy: -298.402598
where:
bonds (distance) C4'-P energy: -68.185
bonds (distance) P-C4' energy: -74.872
flat angles C4'-P-C4' energy: -56.237
flat angles P-C4'-P energy: -45.051
tors. eta vs tors. theta energy: -54.058
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 324
Temperature: 1.100000
Total energy: -686.246885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.246885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.106020 (E_RNA)
where:
Base-Base interactions energy: -406.801
where: short stacking energy: -194.587
Base-Backbone interact. energy: -1.894
local terms energy: -278.410540
where:
bonds (distance) C4'-P energy: -56.981
bonds (distance) P-C4' energy: -69.485
flat angles C4'-P-C4' energy: -72.620
flat angles P-C4'-P energy: -37.240
tors. eta vs tors. theta energy: -42.085
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 324
Temperature: 1.150000
Total energy: -589.490766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.490766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.869128 (E_RNA)
where:
Base-Base interactions energy: -327.794
where: short stacking energy: -168.377
Base-Backbone interact. energy: 5.624
local terms energy: -267.699545
where:
bonds (distance) C4'-P energy: -57.731
bonds (distance) P-C4' energy: -70.146
flat angles C4'-P-C4' energy: -67.372
flat angles P-C4'-P energy: -40.082
tors. eta vs tors. theta energy: -32.368
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 324
Temperature: 1.200000
Total energy: -523.198478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.198478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.613807 (E_RNA)
where:
Base-Base interactions energy: -281.921
where: short stacking energy: -128.515
Base-Backbone interact. energy: -2.092
local terms energy: -239.600328
where:
bonds (distance) C4'-P energy: -53.596
bonds (distance) P-C4' energy: -62.845
flat angles C4'-P-C4' energy: -63.779
flat angles P-C4'-P energy: -39.892
tors. eta vs tors. theta energy: -19.488
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 324
Temperature: 1.250000
Total energy: -489.002727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.002727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.189722 (E_RNA)
where:
Base-Base interactions energy: -260.469
where: short stacking energy: -124.546
Base-Backbone interact. energy: -0.544
local terms energy: -228.176476
where:
bonds (distance) C4'-P energy: -54.714
bonds (distance) P-C4' energy: -68.572
flat angles C4'-P-C4' energy: -59.932
flat angles P-C4'-P energy: -29.417
tors. eta vs tors. theta energy: -15.541
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 324
Temperature: 1.300000
Total energy: -491.930952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.930952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.087491 (E_RNA)
where:
Base-Base interactions energy: -272.119
where: short stacking energy: -137.706
Base-Backbone interact. energy: -1.341
local terms energy: -218.627158
where:
bonds (distance) C4'-P energy: -55.384
bonds (distance) P-C4' energy: -60.486
flat angles C4'-P-C4' energy: -54.608
flat angles P-C4'-P energy: -34.985
tors. eta vs tors. theta energy: -13.164
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -485.768837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.768837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.225939 (E_RNA)
where:
Base-Base interactions energy: -283.052
where: short stacking energy: -107.309
Base-Backbone interact. energy: -4.141
local terms energy: -199.033311
where:
bonds (distance) C4'-P energy: -53.215
bonds (distance) P-C4' energy: -58.563
flat angles C4'-P-C4' energy: -52.376
flat angles P-C4'-P energy: -33.740
tors. eta vs tors. theta energy: -1.139
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -1050.926679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.926679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.001049 (E_RNA)
where:
Base-Base interactions energy: -710.744
where: short stacking energy: -302.985
Base-Backbone interact. energy: 3.029
local terms energy: -343.285783
where:
bonds (distance) C4'-P energy: -68.475
bonds (distance) P-C4' energy: -62.284
flat angles C4'-P-C4' energy: -73.225
flat angles P-C4'-P energy: -51.205
tors. eta vs tors. theta energy: -88.097
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 325
Temperature: 0.950000
Total energy: -911.281962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.281962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.380750 (E_RNA)
where:
Base-Base interactions energy: -581.613
where: short stacking energy: -270.834
Base-Backbone interact. energy: -1.170
local terms energy: -328.597198
where:
bonds (distance) C4'-P energy: -65.926
bonds (distance) P-C4' energy: -68.968
flat angles C4'-P-C4' energy: -70.402
flat angles P-C4'-P energy: -50.158
tors. eta vs tors. theta energy: -73.143
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 325
Temperature: 1.000000
Total energy: -878.453545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.453545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.532305 (E_RNA)
where:
Base-Base interactions energy: -545.181
where: short stacking energy: -273.747
Base-Backbone interact. energy: -1.118
local terms energy: -333.233969
where:
bonds (distance) C4'-P energy: -74.608
bonds (distance) P-C4' energy: -59.943
flat angles C4'-P-C4' energy: -65.302
flat angles P-C4'-P energy: -55.582
tors. eta vs tors. theta energy: -77.799
Dist. restrs. and SS energy: 1.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 325
Temperature: 1.050000
Total energy: -878.797589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.797589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.050114 (E_RNA)
where:
Base-Base interactions energy: -573.107
where: short stacking energy: -234.570
Base-Backbone interact. energy: 0.023
local terms energy: -305.965863
where:
bonds (distance) C4'-P energy: -75.924
bonds (distance) P-C4' energy: -66.359
flat angles C4'-P-C4' energy: -67.872
flat angles P-C4'-P energy: -32.256
tors. eta vs tors. theta energy: -63.556
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 325
Temperature: 1.100000
Total energy: -701.158714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.158714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.445983 (E_RNA)
where:
Base-Base interactions energy: -423.309
where: short stacking energy: -204.638
Base-Backbone interact. energy: -0.202
local terms energy: -277.934726
where:
bonds (distance) C4'-P energy: -73.376
bonds (distance) P-C4' energy: -61.466
flat angles C4'-P-C4' energy: -53.315
flat angles P-C4'-P energy: -36.586
tors. eta vs tors. theta energy: -53.193
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 325
Temperature: 1.150000
Total energy: -576.152060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.152060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.185466 (E_RNA)
where:
Base-Base interactions energy: -309.390
where: short stacking energy: -150.939
Base-Backbone interact. energy: -2.403
local terms energy: -264.392254
where:
bonds (distance) C4'-P energy: -60.907
bonds (distance) P-C4' energy: -50.516
flat angles C4'-P-C4' energy: -73.252
flat angles P-C4'-P energy: -47.780
tors. eta vs tors. theta energy: -31.937
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 325
Temperature: 1.200000
Total energy: -583.641828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.641828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.374184 (E_RNA)
where:
Base-Base interactions energy: -313.913
where: short stacking energy: -168.840
Base-Backbone interact. energy: -1.713
local terms energy: -268.748408
where:
bonds (distance) C4'-P energy: -60.672
bonds (distance) P-C4' energy: -57.584
flat angles C4'-P-C4' energy: -64.609
flat angles P-C4'-P energy: -53.172
tors. eta vs tors. theta energy: -32.712
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 325
Temperature: 1.250000
Total energy: -506.536208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.536208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.760347 (E_RNA)
where:
Base-Base interactions energy: -290.840
where: short stacking energy: -138.203
Base-Backbone interact. energy: -1.630
local terms energy: -214.289964
where:
bonds (distance) C4'-P energy: -52.414
bonds (distance) P-C4' energy: -62.320
flat angles C4'-P-C4' energy: -49.415
flat angles P-C4'-P energy: -25.645
tors. eta vs tors. theta energy: -24.497
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 325
Temperature: 1.300000
Total energy: -486.327711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.327711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.140464 (E_RNA)
where:
Base-Base interactions energy: -280.602
where: short stacking energy: -130.846
Base-Backbone interact. energy: -2.534
local terms energy: -204.004342
where:
bonds (distance) C4'-P energy: -50.008
bonds (distance) P-C4' energy: -62.443
flat angles C4'-P-C4' energy: -61.285
flat angles P-C4'-P energy: -19.364
tors. eta vs tors. theta energy: -10.905
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -449.442499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.442499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.367793 (E_RNA)
where:
Base-Base interactions energy: -253.469
where: short stacking energy: -126.112
Base-Backbone interact. energy: -1.117
local terms energy: -197.781642
where:
bonds (distance) C4'-P energy: -53.444
bonds (distance) P-C4' energy: -56.045
flat angles C4'-P-C4' energy: -49.877
flat angles P-C4'-P energy: -32.423
tors. eta vs tors. theta energy: -5.993
Dist. restrs. and SS energy: 2.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -1040.285382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.285382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.306410 (E_RNA)
where:
Base-Base interactions energy: -694.720
where: short stacking energy: -292.537
Base-Backbone interact. energy: -1.127
local terms energy: -344.459426
where:
bonds (distance) C4'-P energy: -59.388
bonds (distance) P-C4' energy: -71.058
flat angles C4'-P-C4' energy: -72.423
flat angles P-C4'-P energy: -48.264
tors. eta vs tors. theta energy: -93.327
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 326
Temperature: 0.950000
Total energy: -923.469363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.469363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.911621 (E_RNA)
where:
Base-Base interactions energy: -577.697
where: short stacking energy: -287.620
Base-Backbone interact. energy: 0.424
local terms energy: -346.639387
where:
bonds (distance) C4'-P energy: -64.221
bonds (distance) P-C4' energy: -67.590
flat angles C4'-P-C4' energy: -71.841
flat angles P-C4'-P energy: -46.375
tors. eta vs tors. theta energy: -96.612
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 326
Temperature: 1.000000
Total energy: -948.468637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.468637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.568856 (E_RNA)
where:
Base-Base interactions energy: -637.093
where: short stacking energy: -259.649
Base-Backbone interact. energy: -2.973
local terms energy: -308.503251
where:
bonds (distance) C4'-P energy: -61.089
bonds (distance) P-C4' energy: -63.901
flat angles C4'-P-C4' energy: -70.999
flat angles P-C4'-P energy: -43.225
tors. eta vs tors. theta energy: -69.289
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 326
Temperature: 1.050000
Total energy: -813.775203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.775203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.852041 (E_RNA)
where:
Base-Base interactions energy: -511.454
where: short stacking energy: -239.247
Base-Backbone interact. energy: 0.367
local terms energy: -302.765503
where:
bonds (distance) C4'-P energy: -64.026
bonds (distance) P-C4' energy: -53.220
flat angles C4'-P-C4' energy: -71.887
flat angles P-C4'-P energy: -43.542
tors. eta vs tors. theta energy: -70.090
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 326
Temperature: 1.100000
Total energy: -650.497260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.497260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.576984 (E_RNA)
where:
Base-Base interactions energy: -363.804
where: short stacking energy: -180.227
Base-Backbone interact. energy: -0.490
local terms energy: -286.282824
where:
bonds (distance) C4'-P energy: -66.154
bonds (distance) P-C4' energy: -76.646
flat angles C4'-P-C4' energy: -63.623
flat angles P-C4'-P energy: -41.406
tors. eta vs tors. theta energy: -38.454
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 326
Temperature: 1.150000
Total energy: -548.280565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.280565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.476490 (E_RNA)
where:
Base-Base interactions energy: -307.413
where: short stacking energy: -140.698
Base-Backbone interact. energy: 3.564
local terms energy: -245.628453
where:
bonds (distance) C4'-P energy: -67.707
bonds (distance) P-C4' energy: -60.259
flat angles C4'-P-C4' energy: -56.592
flat angles P-C4'-P energy: -37.875
tors. eta vs tors. theta energy: -23.195
Dist. restrs. and SS energy: 1.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 326
Temperature: 1.200000
Total energy: -523.345407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.345407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.826603 (E_RNA)
where:
Base-Base interactions energy: -288.165
where: short stacking energy: -124.072
Base-Backbone interact. energy: 3.919
local terms energy: -239.581331
where:
bonds (distance) C4'-P energy: -69.010
bonds (distance) P-C4' energy: -69.143
flat angles C4'-P-C4' energy: -55.358
flat angles P-C4'-P energy: -29.768
tors. eta vs tors. theta energy: -16.303
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 326
Temperature: 1.250000
Total energy: -491.470710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.470710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.235452 (E_RNA)
where:
Base-Base interactions energy: -263.700
where: short stacking energy: -139.591
Base-Backbone interact. energy: -0.313
local terms energy: -229.221780
where:
bonds (distance) C4'-P energy: -57.675
bonds (distance) P-C4' energy: -56.662
flat angles C4'-P-C4' energy: -54.576
flat angles P-C4'-P energy: -35.084
tors. eta vs tors. theta energy: -25.224
Dist. restrs. and SS energy: 1.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 326
Temperature: 1.300000
Total energy: -451.795297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.795297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.954252 (E_RNA)
where:
Base-Base interactions energy: -239.662
where: short stacking energy: -109.234
Base-Backbone interact. energy: -0.354
local terms energy: -213.939036
where:
bonds (distance) C4'-P energy: -59.583
bonds (distance) P-C4' energy: -61.530
flat angles C4'-P-C4' energy: -48.269
flat angles P-C4'-P energy: -34.861
tors. eta vs tors. theta energy: -9.696
Dist. restrs. and SS energy: 2.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -410.440920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.440920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.708394 (E_RNA)
where:
Base-Base interactions energy: -214.149
where: short stacking energy: -92.083
Base-Backbone interact. energy: 1.075
local terms energy: -197.634850
where:
bonds (distance) C4'-P energy: -57.432
bonds (distance) P-C4' energy: -58.963
flat angles C4'-P-C4' energy: -60.134
flat angles P-C4'-P energy: -28.896
tors. eta vs tors. theta energy: 7.789
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -1052.819778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.819778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.664562 (E_RNA)
where:
Base-Base interactions energy: -719.834
where: short stacking energy: -320.505
Base-Backbone interact. energy: 1.567
local terms energy: -335.397146
where:
bonds (distance) C4'-P energy: -58.931
bonds (distance) P-C4' energy: -63.623
flat angles C4'-P-C4' energy: -77.158
flat angles P-C4'-P energy: -49.240
tors. eta vs tors. theta energy: -86.444
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 327
Temperature: 0.950000
Total energy: -949.014368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.014368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.094571 (E_RNA)
where:
Base-Base interactions energy: -620.990
where: short stacking energy: -246.232
Base-Backbone interact. energy: 2.450
local terms energy: -330.553952
where:
bonds (distance) C4'-P energy: -62.793
bonds (distance) P-C4' energy: -72.314
flat angles C4'-P-C4' energy: -79.185
flat angles P-C4'-P energy: -47.918
tors. eta vs tors. theta energy: -68.343
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 327
Temperature: 1.000000
Total energy: -902.214381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.214381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.243235 (E_RNA)
where:
Base-Base interactions energy: -573.113
where: short stacking energy: -255.551
Base-Backbone interact. energy: 1.268
local terms energy: -330.398576
where:
bonds (distance) C4'-P energy: -63.077
bonds (distance) P-C4' energy: -73.369
flat angles C4'-P-C4' energy: -63.672
flat angles P-C4'-P energy: -48.774
tors. eta vs tors. theta energy: -81.507
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 327
Temperature: 1.050000
Total energy: -826.645691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.645691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.760999 (E_RNA)
where:
Base-Base interactions energy: -516.661
where: short stacking energy: -249.946
Base-Backbone interact. energy: 0.347
local terms energy: -310.447396
where:
bonds (distance) C4'-P energy: -67.641
bonds (distance) P-C4' energy: -62.570
flat angles C4'-P-C4' energy: -65.998
flat angles P-C4'-P energy: -53.458
tors. eta vs tors. theta energy: -60.781
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 327
Temperature: 1.100000
Total energy: -643.840390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.840390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.029563 (E_RNA)
where:
Base-Base interactions energy: -369.146
where: short stacking energy: -164.078
Base-Backbone interact. energy: 0.620
local terms energy: -275.503449
where:
bonds (distance) C4'-P energy: -63.400
bonds (distance) P-C4' energy: -58.119
flat angles C4'-P-C4' energy: -67.481
flat angles P-C4'-P energy: -37.203
tors. eta vs tors. theta energy: -49.302
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 327
Temperature: 1.150000
Total energy: -584.283787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.283787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.797634 (E_RNA)
where:
Base-Base interactions energy: -352.117
where: short stacking energy: -172.250
Base-Backbone interact. energy: -0.642
local terms energy: -232.038827
where:
bonds (distance) C4'-P energy: -43.412
bonds (distance) P-C4' energy: -57.817
flat angles C4'-P-C4' energy: -60.235
flat angles P-C4'-P energy: -37.358
tors. eta vs tors. theta energy: -33.217
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 327
Temperature: 1.200000
Total energy: -530.896743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.896743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.118301 (E_RNA)
where:
Base-Base interactions energy: -302.107
where: short stacking energy: -156.945
Base-Backbone interact. energy: 3.422
local terms energy: -232.434105
where:
bonds (distance) C4'-P energy: -58.723
bonds (distance) P-C4' energy: -52.968
flat angles C4'-P-C4' energy: -59.847
flat angles P-C4'-P energy: -39.438
tors. eta vs tors. theta energy: -21.458
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 327
Temperature: 1.250000
Total energy: -490.939040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.939040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.981277 (E_RNA)
where:
Base-Base interactions energy: -246.593
where: short stacking energy: -118.819
Base-Backbone interact. energy: -2.047
local terms energy: -242.340665
where:
bonds (distance) C4'-P energy: -64.745
bonds (distance) P-C4' energy: -61.997
flat angles C4'-P-C4' energy: -65.181
flat angles P-C4'-P energy: -32.084
tors. eta vs tors. theta energy: -18.334
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 327
Temperature: 1.300000
Total energy: -464.652401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.652401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.716191 (E_RNA)
where:
Base-Base interactions energy: -253.496
where: short stacking energy: -127.227
Base-Backbone interact. energy: -0.542
local terms energy: -210.678200
where:
bonds (distance) C4'-P energy: -55.728
bonds (distance) P-C4' energy: -55.951
flat angles C4'-P-C4' energy: -51.037
flat angles P-C4'-P energy: -35.221
tors. eta vs tors. theta energy: -12.741
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -432.719900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.719900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.889524 (E_RNA)
where:
Base-Base interactions energy: -247.652
where: short stacking energy: -115.216
Base-Backbone interact. energy: 7.019
local terms energy: -192.256068
where:
bonds (distance) C4'-P energy: -46.777
bonds (distance) P-C4' energy: -66.364
flat angles C4'-P-C4' energy: -38.321
flat angles P-C4'-P energy: -33.231
tors. eta vs tors. theta energy: -7.563
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -1061.643706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.643706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.965461 (E_RNA)
where:
Base-Base interactions energy: -708.590
where: short stacking energy: -320.469
Base-Backbone interact. energy: 1.774
local terms energy: -355.150367
where:
bonds (distance) C4'-P energy: -68.342
bonds (distance) P-C4' energy: -64.699
flat angles C4'-P-C4' energy: -78.074
flat angles P-C4'-P energy: -45.837
tors. eta vs tors. theta energy: -98.198
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 328
Temperature: 0.950000
Total energy: -974.933877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.933877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.402156 (E_RNA)
where:
Base-Base interactions energy: -646.943
where: short stacking energy: -293.554
Base-Backbone interact. energy: -0.361
local terms energy: -328.097604
where:
bonds (distance) C4'-P energy: -65.541
bonds (distance) P-C4' energy: -61.002
flat angles C4'-P-C4' energy: -73.925
flat angles P-C4'-P energy: -50.398
tors. eta vs tors. theta energy: -77.232
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 328
Temperature: 1.000000
Total energy: -873.716613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.716613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.862592 (E_RNA)
where:
Base-Base interactions energy: -534.275
where: short stacking energy: -265.517
Base-Backbone interact. energy: -1.731
local terms energy: -337.856360
where:
bonds (distance) C4'-P energy: -61.293
bonds (distance) P-C4' energy: -67.088
flat angles C4'-P-C4' energy: -67.511
flat angles P-C4'-P energy: -57.712
tors. eta vs tors. theta energy: -84.253
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 328
Temperature: 1.050000
Total energy: -811.431417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.431417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.778905 (E_RNA)
where:
Base-Base interactions energy: -505.026
where: short stacking energy: -226.414
Base-Backbone interact. energy: -1.921
local terms energy: -304.831594
where:
bonds (distance) C4'-P energy: -64.600
bonds (distance) P-C4' energy: -66.306
flat angles C4'-P-C4' energy: -63.039
flat angles P-C4'-P energy: -48.182
tors. eta vs tors. theta energy: -62.704
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 328
Temperature: 1.100000
Total energy: -708.604398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.604398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.435735 (E_RNA)
where:
Base-Base interactions energy: -408.975
where: short stacking energy: -201.101
Base-Backbone interact. energy: -1.202
local terms energy: -299.258014
where:
bonds (distance) C4'-P energy: -67.189
bonds (distance) P-C4' energy: -53.352
flat angles C4'-P-C4' energy: -70.022
flat angles P-C4'-P energy: -47.404
tors. eta vs tors. theta energy: -61.291
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 328
Temperature: 1.150000
Total energy: -572.168689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.168689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.593652 (E_RNA)
where:
Base-Base interactions energy: -331.522
where: short stacking energy: -171.433
Base-Backbone interact. energy: -0.192
local terms energy: -240.879688
where:
bonds (distance) C4'-P energy: -57.657
bonds (distance) P-C4' energy: -67.770
flat angles C4'-P-C4' energy: -42.649
flat angles P-C4'-P energy: -46.645
tors. eta vs tors. theta energy: -26.159
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 328
Temperature: 1.200000
Total energy: -503.375224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.375224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.940982 (E_RNA)
where:
Base-Base interactions energy: -279.034
where: short stacking energy: -148.505
Base-Backbone interact. energy: -1.247
local terms energy: -223.659329
where:
bonds (distance) C4'-P energy: -55.917
bonds (distance) P-C4' energy: -62.112
flat angles C4'-P-C4' energy: -56.355
flat angles P-C4'-P energy: -34.483
tors. eta vs tors. theta energy: -14.792
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 328
Temperature: 1.250000
Total energy: -457.000864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.000864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.549385 (E_RNA)
where:
Base-Base interactions energy: -245.134
where: short stacking energy: -121.870
Base-Backbone interact. energy: 2.606
local terms energy: -215.021773
where:
bonds (distance) C4'-P energy: -38.723
bonds (distance) P-C4' energy: -61.248
flat angles C4'-P-C4' energy: -56.097
flat angles P-C4'-P energy: -43.376
tors. eta vs tors. theta energy: -15.578
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 328
Temperature: 1.300000
Total energy: -476.577210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.577210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.887230 (E_RNA)
where:
Base-Base interactions energy: -272.582
where: short stacking energy: -133.071
Base-Backbone interact. energy: -0.773
local terms energy: -203.532688
where:
bonds (distance) C4'-P energy: -54.432
bonds (distance) P-C4' energy: -59.832
flat angles C4'-P-C4' energy: -52.710
flat angles P-C4'-P energy: -25.791
tors. eta vs tors. theta energy: -10.767
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -418.247258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.247258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.896430 (E_RNA)
where:
Base-Base interactions energy: -224.786
where: short stacking energy: -102.825
Base-Backbone interact. energy: -1.754
local terms energy: -192.356057
where:
bonds (distance) C4'-P energy: -60.758
bonds (distance) P-C4' energy: -66.560
flat angles C4'-P-C4' energy: -43.514
flat angles P-C4'-P energy: -30.716
tors. eta vs tors. theta energy: 9.191
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -1068.056896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.056896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.200095 (E_RNA)
where:
Base-Base interactions energy: -708.492
where: short stacking energy: -321.143
Base-Backbone interact. energy: -0.346
local terms energy: -359.361548
where:
bonds (distance) C4'-P energy: -65.241
bonds (distance) P-C4' energy: -65.361
flat angles C4'-P-C4' energy: -83.217
flat angles P-C4'-P energy: -50.117
tors. eta vs tors. theta energy: -95.425
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 329
Temperature: 0.950000
Total energy: -996.581433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.581433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.612731 (E_RNA)
where:
Base-Base interactions energy: -655.159
where: short stacking energy: -284.139
Base-Backbone interact. energy: -1.663
local terms energy: -339.791064
where:
bonds (distance) C4'-P energy: -69.428
bonds (distance) P-C4' energy: -75.421
flat angles C4'-P-C4' energy: -71.384
flat angles P-C4'-P energy: -38.264
tors. eta vs tors. theta energy: -85.294
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 329
Temperature: 1.000000
Total energy: -926.037347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.037347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.549353 (E_RNA)
where:
Base-Base interactions energy: -579.473
where: short stacking energy: -265.022
Base-Backbone interact. energy: -0.855
local terms energy: -346.221740
where:
bonds (distance) C4'-P energy: -63.503
bonds (distance) P-C4' energy: -71.389
flat angles C4'-P-C4' energy: -70.081
flat angles P-C4'-P energy: -51.123
tors. eta vs tors. theta energy: -90.126
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 329
Temperature: 1.050000
Total energy: -821.769168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.769168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.984963 (E_RNA)
where:
Base-Base interactions energy: -491.980
where: short stacking energy: -242.569
Base-Backbone interact. energy: -0.524
local terms energy: -329.480101
where:
bonds (distance) C4'-P energy: -69.216
bonds (distance) P-C4' energy: -67.629
flat angles C4'-P-C4' energy: -69.934
flat angles P-C4'-P energy: -50.578
tors. eta vs tors. theta energy: -72.123
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 329
Temperature: 1.100000
Total energy: -671.856419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.856419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.052512 (E_RNA)
where:
Base-Base interactions energy: -381.995
where: short stacking energy: -219.816
Base-Backbone interact. energy: 0.051
local terms energy: -290.108402
where:
bonds (distance) C4'-P energy: -53.568
bonds (distance) P-C4' energy: -57.686
flat angles C4'-P-C4' energy: -75.881
flat angles P-C4'-P energy: -38.552
tors. eta vs tors. theta energy: -64.422
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 329
Temperature: 1.150000
Total energy: -588.665960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.665960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.826628 (E_RNA)
where:
Base-Base interactions energy: -305.701
where: short stacking energy: -165.762
Base-Backbone interact. energy: 1.828
local terms energy: -284.953482
where:
bonds (distance) C4'-P energy: -61.907
bonds (distance) P-C4' energy: -75.223
flat angles C4'-P-C4' energy: -60.460
flat angles P-C4'-P energy: -42.429
tors. eta vs tors. theta energy: -44.934
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 329
Temperature: 1.200000
Total energy: -523.601593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.601593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.118880 (E_RNA)
where:
Base-Base interactions energy: -294.113
where: short stacking energy: -159.518
Base-Backbone interact. energy: -2.383
local terms energy: -227.622969
where:
bonds (distance) C4'-P energy: -62.635
bonds (distance) P-C4' energy: -57.804
flat angles C4'-P-C4' energy: -47.575
flat angles P-C4'-P energy: -38.251
tors. eta vs tors. theta energy: -21.358
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 329
Temperature: 1.250000
Total energy: -484.794221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.794221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.484677 (E_RNA)
where:
Base-Base interactions energy: -260.024
where: short stacking energy: -133.442
Base-Backbone interact. energy: 0.725
local terms energy: -226.186356
where:
bonds (distance) C4'-P energy: -66.749
bonds (distance) P-C4' energy: -60.600
flat angles C4'-P-C4' energy: -54.085
flat angles P-C4'-P energy: -32.774
tors. eta vs tors. theta energy: -11.979
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 329
Temperature: 1.300000
Total energy: -477.637448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.637448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.138912 (E_RNA)
where:
Base-Base interactions energy: -262.412
where: short stacking energy: -118.941
Base-Backbone interact. energy: -0.698
local terms energy: -215.028844
where:
bonds (distance) C4'-P energy: -49.177
bonds (distance) P-C4' energy: -68.030
flat angles C4'-P-C4' energy: -66.059
flat angles P-C4'-P energy: -23.793
tors. eta vs tors. theta energy: -7.970
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -434.204843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.204843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.217932 (E_RNA)
where:
Base-Base interactions energy: -236.007
where: short stacking energy: -131.563
Base-Backbone interact. energy: 0.513
local terms energy: -200.723982
where:
bonds (distance) C4'-P energy: -33.336
bonds (distance) P-C4' energy: -65.585
flat angles C4'-P-C4' energy: -49.544
flat angles P-C4'-P energy: -23.722
tors. eta vs tors. theta energy: -28.536
Dist. restrs. and SS energy: 2.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -1056.478933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.478933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.424997 (E_RNA)
where:
Base-Base interactions energy: -696.009
where: short stacking energy: -312.954
Base-Backbone interact. energy: -1.628
local terms energy: -359.788373
where:
bonds (distance) C4'-P energy: -60.084
bonds (distance) P-C4' energy: -71.943
flat angles C4'-P-C4' energy: -77.993
flat angles P-C4'-P energy: -50.944
tors. eta vs tors. theta energy: -98.824
Dist. restrs. and SS energy: 0.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 330
Temperature: 0.950000
Total energy: -1005.757806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.757806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.948377 (E_RNA)
where:
Base-Base interactions energy: -676.460
where: short stacking energy: -298.380
Base-Backbone interact. energy: -2.092
local terms energy: -327.396387
where:
bonds (distance) C4'-P energy: -59.399
bonds (distance) P-C4' energy: -67.415
flat angles C4'-P-C4' energy: -74.068
flat angles P-C4'-P energy: -44.652
tors. eta vs tors. theta energy: -81.862
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 330
Temperature: 1.000000
Total energy: -924.363185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.363185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.557430 (E_RNA)
where:
Base-Base interactions energy: -579.052
where: short stacking energy: -264.984
Base-Backbone interact. energy: -1.446
local terms energy: -344.059438
where:
bonds (distance) C4'-P energy: -65.537
bonds (distance) P-C4' energy: -69.187
flat angles C4'-P-C4' energy: -73.433
flat angles P-C4'-P energy: -50.145
tors. eta vs tors. theta energy: -85.757
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 330
Temperature: 1.050000
Total energy: -869.760868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.760868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.050874 (E_RNA)
where:
Base-Base interactions energy: -544.770
where: short stacking energy: -269.442
Base-Backbone interact. energy: -0.592
local terms energy: -324.688997
where:
bonds (distance) C4'-P energy: -56.170
bonds (distance) P-C4' energy: -69.789
flat angles C4'-P-C4' energy: -72.114
flat angles P-C4'-P energy: -48.631
tors. eta vs tors. theta energy: -77.985
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 330
Temperature: 1.100000
Total energy: -700.615231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.615231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.141660 (E_RNA)
where:
Base-Base interactions energy: -391.227
where: short stacking energy: -203.481
Base-Backbone interact. energy: -1.829
local terms energy: -308.085625
where:
bonds (distance) C4'-P energy: -64.677
bonds (distance) P-C4' energy: -71.089
flat angles C4'-P-C4' energy: -61.905
flat angles P-C4'-P energy: -48.327
tors. eta vs tors. theta energy: -62.087
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 330
Temperature: 1.150000
Total energy: -575.841135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.841135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.003728 (E_RNA)
where:
Base-Base interactions energy: -323.612
where: short stacking energy: -166.545
Base-Backbone interact. energy: -0.674
local terms energy: -251.717573
where:
bonds (distance) C4'-P energy: -58.661
bonds (distance) P-C4' energy: -66.234
flat angles C4'-P-C4' energy: -64.875
flat angles P-C4'-P energy: -30.555
tors. eta vs tors. theta energy: -31.393
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 330
Temperature: 1.200000
Total energy: -521.674748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.674748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.064656 (E_RNA)
where:
Base-Base interactions energy: -296.485
where: short stacking energy: -154.446
Base-Backbone interact. energy: 1.083
local terms energy: -226.662383
where:
bonds (distance) C4'-P energy: -55.843
bonds (distance) P-C4' energy: -46.388
flat angles C4'-P-C4' energy: -60.252
flat angles P-C4'-P energy: -40.548
tors. eta vs tors. theta energy: -23.631
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 330
Temperature: 1.250000
Total energy: -465.599194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.599194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.904990 (E_RNA)
where:
Base-Base interactions energy: -257.040
where: short stacking energy: -111.780
Base-Backbone interact. energy: -0.909
local terms energy: -207.955699
where:
bonds (distance) C4'-P energy: -48.043
bonds (distance) P-C4' energy: -56.558
flat angles C4'-P-C4' energy: -58.516
flat angles P-C4'-P energy: -29.671
tors. eta vs tors. theta energy: -15.168
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 330
Temperature: 1.300000
Total energy: -450.150614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.150614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.762376 (E_RNA)
where:
Base-Base interactions energy: -237.965
where: short stacking energy: -106.305
Base-Backbone interact. energy: -0.946
local terms energy: -211.851259
where:
bonds (distance) C4'-P energy: -50.673
bonds (distance) P-C4' energy: -66.196
flat angles C4'-P-C4' energy: -61.090
flat angles P-C4'-P energy: -21.331
tors. eta vs tors. theta energy: -12.561
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -423.940935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.940935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.552058 (E_RNA)
where:
Base-Base interactions energy: -239.695
where: short stacking energy: -127.585
Base-Backbone interact. energy: 1.066
local terms energy: -185.923008
where:
bonds (distance) C4'-P energy: -44.909
bonds (distance) P-C4' energy: -58.407
flat angles C4'-P-C4' energy: -51.578
flat angles P-C4'-P energy: -20.491
tors. eta vs tors. theta energy: -10.538
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -1051.292907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.292907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.763628 (E_RNA)
where:
Base-Base interactions energy: -688.510
where: short stacking energy: -294.798
Base-Backbone interact. energy: 0.807
local terms energy: -364.059702
where:
bonds (distance) C4'-P energy: -69.383
bonds (distance) P-C4' energy: -72.765
flat angles C4'-P-C4' energy: -81.240
flat angles P-C4'-P energy: -52.078
tors. eta vs tors. theta energy: -88.594
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 331
Temperature: 0.950000
Total energy: -983.301967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.301967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.322959 (E_RNA)
where:
Base-Base interactions energy: -633.642
where: short stacking energy: -293.984
Base-Backbone interact. energy: -3.000
local terms energy: -346.680913
where:
bonds (distance) C4'-P energy: -58.915
bonds (distance) P-C4' energy: -71.938
flat angles C4'-P-C4' energy: -78.291
flat angles P-C4'-P energy: -56.110
tors. eta vs tors. theta energy: -81.427
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 331
Temperature: 1.000000
Total energy: -917.021154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.021154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.173772 (E_RNA)
where:
Base-Base interactions energy: -582.161
where: short stacking energy: -268.530
Base-Backbone interact. energy: 0.507
local terms energy: -335.519936
where:
bonds (distance) C4'-P energy: -67.602
bonds (distance) P-C4' energy: -67.697
flat angles C4'-P-C4' energy: -70.206
flat angles P-C4'-P energy: -42.874
tors. eta vs tors. theta energy: -87.140
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 331
Temperature: 1.050000
Total energy: -811.747090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.747090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.031231 (E_RNA)
where:
Base-Base interactions energy: -508.784
where: short stacking energy: -229.308
Base-Backbone interact. energy: -1.697
local terms energy: -301.550456
where:
bonds (distance) C4'-P energy: -60.624
bonds (distance) P-C4' energy: -63.790
flat angles C4'-P-C4' energy: -75.871
flat angles P-C4'-P energy: -39.399
tors. eta vs tors. theta energy: -61.867
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 331
Temperature: 1.100000
Total energy: -666.535605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.535605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.657786 (E_RNA)
where:
Base-Base interactions energy: -395.793
where: short stacking energy: -179.526
Base-Backbone interact. energy: 0.098
local terms energy: -270.962477
where:
bonds (distance) C4'-P energy: -64.297
bonds (distance) P-C4' energy: -69.294
flat angles C4'-P-C4' energy: -63.266
flat angles P-C4'-P energy: -40.199
tors. eta vs tors. theta energy: -33.907
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 331
Temperature: 1.150000
Total energy: -599.907045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.907045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.345729 (E_RNA)
where:
Base-Base interactions energy: -329.492
where: short stacking energy: -176.464
Base-Backbone interact. energy: -1.889
local terms energy: -268.964387
where:
bonds (distance) C4'-P energy: -59.674
bonds (distance) P-C4' energy: -72.212
flat angles C4'-P-C4' energy: -61.245
flat angles P-C4'-P energy: -43.690
tors. eta vs tors. theta energy: -32.144
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 331
Temperature: 1.200000
Total energy: -519.118587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.118587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.202168 (E_RNA)
where:
Base-Base interactions energy: -330.304
where: short stacking energy: -152.428
Base-Backbone interact. energy: 1.332
local terms energy: -190.229194
where:
bonds (distance) C4'-P energy: -54.046
bonds (distance) P-C4' energy: -63.688
flat angles C4'-P-C4' energy: -35.252
flat angles P-C4'-P energy: -27.249
tors. eta vs tors. theta energy: -9.994
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 331
Temperature: 1.250000
Total energy: -473.359304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.359304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.568031 (E_RNA)
where:
Base-Base interactions energy: -247.004
where: short stacking energy: -135.929
Base-Backbone interact. energy: 0.424
local terms energy: -226.988843
where:
bonds (distance) C4'-P energy: -60.488
bonds (distance) P-C4' energy: -67.170
flat angles C4'-P-C4' energy: -59.245
flat angles P-C4'-P energy: -38.286
tors. eta vs tors. theta energy: -1.800
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 331
Temperature: 1.300000
Total energy: -447.206817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.206817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.669370 (E_RNA)
where:
Base-Base interactions energy: -240.272
where: short stacking energy: -131.917
Base-Backbone interact. energy: -0.833
local terms energy: -206.564434
where:
bonds (distance) C4'-P energy: -56.485
bonds (distance) P-C4' energy: -50.500
flat angles C4'-P-C4' energy: -47.332
flat angles P-C4'-P energy: -30.141
tors. eta vs tors. theta energy: -22.107
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -424.426849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.426849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.072763 (E_RNA)
where:
Base-Base interactions energy: -227.330
where: short stacking energy: -94.381
Base-Backbone interact. energy: -0.983
local terms energy: -196.760154
where:
bonds (distance) C4'-P energy: -45.939
bonds (distance) P-C4' energy: -62.008
flat angles C4'-P-C4' energy: -60.266
flat angles P-C4'-P energy: -21.699
tors. eta vs tors. theta energy: -6.848
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -1051.821759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.821759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.147936 (E_RNA)
where:
Base-Base interactions energy: -684.448
where: short stacking energy: -314.663
Base-Backbone interact. energy: 1.509
local terms energy: -369.208860
where:
bonds (distance) C4'-P energy: -67.817
bonds (distance) P-C4' energy: -72.527
flat angles C4'-P-C4' energy: -76.685
flat angles P-C4'-P energy: -49.364
tors. eta vs tors. theta energy: -102.817
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 332
Temperature: 0.950000
Total energy: -987.490026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.490026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.531980 (E_RNA)
where:
Base-Base interactions energy: -630.724
where: short stacking energy: -277.314
Base-Backbone interact. energy: 1.698
local terms energy: -358.505250
where:
bonds (distance) C4'-P energy: -67.293
bonds (distance) P-C4' energy: -73.660
flat angles C4'-P-C4' energy: -83.384
flat angles P-C4'-P energy: -57.686
tors. eta vs tors. theta energy: -76.482
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 332
Temperature: 1.000000
Total energy: -938.880992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.880992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.100089 (E_RNA)
where:
Base-Base interactions energy: -604.872
where: short stacking energy: -270.926
Base-Backbone interact. energy: -0.612
local terms energy: -333.615925
where:
bonds (distance) C4'-P energy: -64.641
bonds (distance) P-C4' energy: -73.489
flat angles C4'-P-C4' energy: -69.158
flat angles P-C4'-P energy: -41.265
tors. eta vs tors. theta energy: -85.062
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 332
Temperature: 1.050000
Total energy: -822.758618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.758618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.777834 (E_RNA)
where:
Base-Base interactions energy: -528.775
where: short stacking energy: -243.980
Base-Backbone interact. energy: 0.482
local terms energy: -294.485299
where:
bonds (distance) C4'-P energy: -53.728
bonds (distance) P-C4' energy: -69.408
flat angles C4'-P-C4' energy: -61.967
flat angles P-C4'-P energy: -41.465
tors. eta vs tors. theta energy: -67.917
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 332
Temperature: 1.100000
Total energy: -638.816200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.816200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.276613 (E_RNA)
where:
Base-Base interactions energy: -366.310
where: short stacking energy: -188.619
Base-Backbone interact. energy: -0.139
local terms energy: -272.827358
where:
bonds (distance) C4'-P energy: -58.911
bonds (distance) P-C4' energy: -53.743
flat angles C4'-P-C4' energy: -67.270
flat angles P-C4'-P energy: -50.396
tors. eta vs tors. theta energy: -42.507
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 332
Temperature: 1.150000
Total energy: -553.410206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.410206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.298131 (E_RNA)
where:
Base-Base interactions energy: -286.548
where: short stacking energy: -135.951
Base-Backbone interact. energy: -0.911
local terms energy: -266.839697
where:
bonds (distance) C4'-P energy: -73.237
bonds (distance) P-C4' energy: -64.425
flat angles C4'-P-C4' energy: -64.925
flat angles P-C4'-P energy: -39.593
tors. eta vs tors. theta energy: -24.660
Dist. restrs. and SS energy: 0.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 332
Temperature: 1.200000
Total energy: -534.183263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.183263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.351350 (E_RNA)
where:
Base-Base interactions energy: -297.609
where: short stacking energy: -158.124
Base-Backbone interact. energy: -2.204
local terms energy: -234.538995
where:
bonds (distance) C4'-P energy: -55.227
bonds (distance) P-C4' energy: -57.065
flat angles C4'-P-C4' energy: -51.752
flat angles P-C4'-P energy: -37.674
tors. eta vs tors. theta energy: -32.822
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 332
Temperature: 1.250000
Total energy: -468.104383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.104383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.005226 (E_RNA)
where:
Base-Base interactions energy: -254.665
where: short stacking energy: -119.083
Base-Backbone interact. energy: -1.076
local terms energy: -213.263692
where:
bonds (distance) C4'-P energy: -51.653
bonds (distance) P-C4' energy: -67.962
flat angles C4'-P-C4' energy: -46.431
flat angles P-C4'-P energy: -42.527
tors. eta vs tors. theta energy: -4.691
Dist. restrs. and SS energy: 0.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 332
Temperature: 1.300000
Total energy: -485.688532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.688532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.224197 (E_RNA)
where:
Base-Base interactions energy: -267.001
where: short stacking energy: -105.980
Base-Backbone interact. energy: 1.303
local terms energy: -220.526328
where:
bonds (distance) C4'-P energy: -59.662
bonds (distance) P-C4' energy: -66.899
flat angles C4'-P-C4' energy: -53.997
flat angles P-C4'-P energy: -34.154
tors. eta vs tors. theta energy: -5.814
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -418.346603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.346603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.610455 (E_RNA)
where:
Base-Base interactions energy: -219.151
where: short stacking energy: -110.047
Base-Backbone interact. energy: 7.932
local terms energy: -207.391533
where:
bonds (distance) C4'-P energy: -55.992
bonds (distance) P-C4' energy: -61.434
flat angles C4'-P-C4' energy: -44.222
flat angles P-C4'-P energy: -37.709
tors. eta vs tors. theta energy: -8.035
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -1019.457620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.457620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.865368 (E_RNA)
where:
Base-Base interactions energy: -672.772
where: short stacking energy: -286.029
Base-Backbone interact. energy: -0.355
local terms energy: -346.738330
where:
bonds (distance) C4'-P energy: -65.375
bonds (distance) P-C4' energy: -72.969
flat angles C4'-P-C4' energy: -80.013
flat angles P-C4'-P energy: -47.340
tors. eta vs tors. theta energy: -81.042
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 333
Temperature: 0.950000
Total energy: -973.272790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.272790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.386569 (E_RNA)
where:
Base-Base interactions energy: -638.704
where: short stacking energy: -278.440
Base-Backbone interact. energy: -4.077
local terms energy: -330.606337
where:
bonds (distance) C4'-P energy: -69.770
bonds (distance) P-C4' energy: -67.648
flat angles C4'-P-C4' energy: -64.161
flat angles P-C4'-P energy: -45.322
tors. eta vs tors. theta energy: -83.706
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 333
Temperature: 1.000000
Total energy: -909.127385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.127385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.726782 (E_RNA)
where:
Base-Base interactions energy: -576.206
where: short stacking energy: -277.040
Base-Backbone interact. energy: -0.749
local terms energy: -332.771368
where:
bonds (distance) C4'-P energy: -67.817
bonds (distance) P-C4' energy: -63.528
flat angles C4'-P-C4' energy: -61.968
flat angles P-C4'-P energy: -46.199
tors. eta vs tors. theta energy: -93.261
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 333
Temperature: 1.050000
Total energy: -827.234364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.234364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.526748 (E_RNA)
where:
Base-Base interactions energy: -521.457
where: short stacking energy: -248.855
Base-Backbone interact. energy: -0.074
local terms energy: -305.995105
where:
bonds (distance) C4'-P energy: -65.028
bonds (distance) P-C4' energy: -60.231
flat angles C4'-P-C4' energy: -68.751
flat angles P-C4'-P energy: -42.792
tors. eta vs tors. theta energy: -69.193
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 333
Temperature: 1.100000
Total energy: -628.807635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.807635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.139717 (E_RNA)
where:
Base-Base interactions energy: -342.833
where: short stacking energy: -171.440
Base-Backbone interact. energy: -0.071
local terms energy: -286.235546
where:
bonds (distance) C4'-P energy: -52.095
bonds (distance) P-C4' energy: -71.015
flat angles C4'-P-C4' energy: -67.908
flat angles P-C4'-P energy: -54.977
tors. eta vs tors. theta energy: -40.241
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 333
Temperature: 1.150000
Total energy: -573.737215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.737215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.752208 (E_RNA)
where:
Base-Base interactions energy: -299.710
where: short stacking energy: -159.669
Base-Backbone interact. energy: -0.258
local terms energy: -273.783932
where:
bonds (distance) C4'-P energy: -59.529
bonds (distance) P-C4' energy: -61.305
flat angles C4'-P-C4' energy: -70.061
flat angles P-C4'-P energy: -48.829
tors. eta vs tors. theta energy: -34.059
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 333
Temperature: 1.200000
Total energy: -561.168095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.168095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.571085 (E_RNA)
where:
Base-Base interactions energy: -291.777
where: short stacking energy: -146.587
Base-Backbone interact. energy: 0.828
local terms energy: -270.622426
where:
bonds (distance) C4'-P energy: -58.962
bonds (distance) P-C4' energy: -74.880
flat angles C4'-P-C4' energy: -76.025
flat angles P-C4'-P energy: -36.161
tors. eta vs tors. theta energy: -24.594
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 333
Temperature: 1.250000
Total energy: -465.614040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.614040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.958240 (E_RNA)
where:
Base-Base interactions energy: -235.947
where: short stacking energy: -114.444
Base-Backbone interact. energy: -0.897
local terms energy: -229.113826
where:
bonds (distance) C4'-P energy: -52.400
bonds (distance) P-C4' energy: -68.623
flat angles C4'-P-C4' energy: -60.499
flat angles P-C4'-P energy: -35.657
tors. eta vs tors. theta energy: -11.935
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 333
Temperature: 1.300000
Total energy: -471.997747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.997747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.240605 (E_RNA)
where:
Base-Base interactions energy: -262.344
where: short stacking energy: -118.634
Base-Backbone interact. energy: -1.965
local terms energy: -207.931227
where:
bonds (distance) C4'-P energy: -64.210
bonds (distance) P-C4' energy: -49.962
flat angles C4'-P-C4' energy: -55.748
flat angles P-C4'-P energy: -23.996
tors. eta vs tors. theta energy: -14.015
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -436.852690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.852690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.202114 (E_RNA)
where:
Base-Base interactions energy: -230.459
where: short stacking energy: -112.920
Base-Backbone interact. energy: -0.594
local terms energy: -206.149101
where:
bonds (distance) C4'-P energy: -59.484
bonds (distance) P-C4' energy: -63.763
flat angles C4'-P-C4' energy: -51.344
flat angles P-C4'-P energy: -22.707
tors. eta vs tors. theta energy: -8.852
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -1037.112480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.112480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.201546 (E_RNA)
where:
Base-Base interactions energy: -681.810
where: short stacking energy: -304.231
Base-Backbone interact. energy: 2.119
local terms energy: -357.509869
where:
bonds (distance) C4'-P energy: -71.308
bonds (distance) P-C4' energy: -71.671
flat angles C4'-P-C4' energy: -77.880
flat angles P-C4'-P energy: -45.761
tors. eta vs tors. theta energy: -90.890
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 334
Temperature: 0.950000
Total energy: -947.247713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.247713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.506385 (E_RNA)
where:
Base-Base interactions energy: -601.090
where: short stacking energy: -276.000
Base-Backbone interact. energy: 0.155
local terms energy: -346.571312
where:
bonds (distance) C4'-P energy: -65.656
bonds (distance) P-C4' energy: -67.363
flat angles C4'-P-C4' energy: -72.874
flat angles P-C4'-P energy: -53.065
tors. eta vs tors. theta energy: -87.614
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 334
Temperature: 1.000000
Total energy: -916.658747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.658747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.136354 (E_RNA)
where:
Base-Base interactions energy: -577.512
where: short stacking energy: -275.079
Base-Backbone interact. energy: -0.271
local terms energy: -339.353151
where:
bonds (distance) C4'-P energy: -60.573
bonds (distance) P-C4' energy: -66.840
flat angles C4'-P-C4' energy: -75.468
flat angles P-C4'-P energy: -46.419
tors. eta vs tors. theta energy: -90.054
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 334
Temperature: 1.050000
Total energy: -849.336067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.336067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.440891 (E_RNA)
where:
Base-Base interactions energy: -549.486
where: short stacking energy: -237.904
Base-Backbone interact. energy: -0.926
local terms energy: -299.029422
where:
bonds (distance) C4'-P energy: -51.515
bonds (distance) P-C4' energy: -71.489
flat angles C4'-P-C4' energy: -66.897
flat angles P-C4'-P energy: -42.100
tors. eta vs tors. theta energy: -67.028
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 334
Temperature: 1.100000
Total energy: -612.950028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.950028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.172696 (E_RNA)
where:
Base-Base interactions energy: -324.396
where: short stacking energy: -169.803
Base-Backbone interact. energy: 2.047
local terms energy: -290.823222
where:
bonds (distance) C4'-P energy: -71.155
bonds (distance) P-C4' energy: -65.818
flat angles C4'-P-C4' energy: -67.529
flat angles P-C4'-P energy: -46.929
tors. eta vs tors. theta energy: -39.393
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 334
Temperature: 1.150000
Total energy: -587.884741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.884741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.320599 (E_RNA)
where:
Base-Base interactions energy: -336.912
where: short stacking energy: -179.837
Base-Backbone interact. energy: 2.144
local terms energy: -253.553018
where:
bonds (distance) C4'-P energy: -53.138
bonds (distance) P-C4' energy: -73.387
flat angles C4'-P-C4' energy: -58.399
flat angles P-C4'-P energy: -37.825
tors. eta vs tors. theta energy: -30.804
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 334
Temperature: 1.200000
Total energy: -500.819348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.819348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.835590 (E_RNA)
where:
Base-Base interactions energy: -277.239
where: short stacking energy: -147.590
Base-Backbone interact. energy: -1.518
local terms energy: -222.078376
where:
bonds (distance) C4'-P energy: -40.689
bonds (distance) P-C4' energy: -67.066
flat angles C4'-P-C4' energy: -58.396
flat angles P-C4'-P energy: -35.395
tors. eta vs tors. theta energy: -20.533
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 334
Temperature: 1.250000
Total energy: -497.511378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.511378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.875756 (E_RNA)
where:
Base-Base interactions energy: -283.880
where: short stacking energy: -154.626
Base-Backbone interact. energy: 0.062
local terms energy: -217.058103
where:
bonds (distance) C4'-P energy: -65.566
bonds (distance) P-C4' energy: -34.078
flat angles C4'-P-C4' energy: -51.506
flat angles P-C4'-P energy: -40.478
tors. eta vs tors. theta energy: -25.430
Dist. restrs. and SS energy: 3.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 334
Temperature: 1.300000
Total energy: -439.044966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.044966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.672316 (E_RNA)
where:
Base-Base interactions energy: -239.728
where: short stacking energy: -123.047
Base-Backbone interact. energy: 1.549
local terms energy: -201.493287
where:
bonds (distance) C4'-P energy: -52.029
bonds (distance) P-C4' energy: -58.001
flat angles C4'-P-C4' energy: -52.969
flat angles P-C4'-P energy: -24.967
tors. eta vs tors. theta energy: -13.527
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -423.451207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.451207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.958641 (E_RNA)
where:
Base-Base interactions energy: -235.363
where: short stacking energy: -95.263
Base-Backbone interact. energy: 2.441
local terms energy: -191.036757
where:
bonds (distance) C4'-P energy: -59.260
bonds (distance) P-C4' energy: -56.801
flat angles C4'-P-C4' energy: -43.119
flat angles P-C4'-P energy: -34.004
tors. eta vs tors. theta energy: 2.146
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -1045.072898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.072898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.298479 (E_RNA)
where:
Base-Base interactions energy: -694.752
where: short stacking energy: -299.052
Base-Backbone interact. energy: -1.793
local terms energy: -348.753232
where:
bonds (distance) C4'-P energy: -70.291
bonds (distance) P-C4' energy: -69.917
flat angles C4'-P-C4' energy: -74.837
flat angles P-C4'-P energy: -45.920
tors. eta vs tors. theta energy: -87.788
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 335
Temperature: 0.950000
Total energy: -1017.940740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.940740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.305012 (E_RNA)
where:
Base-Base interactions energy: -662.273
where: short stacking energy: -298.770
Base-Backbone interact. energy: -0.730
local terms energy: -355.302266
where:
bonds (distance) C4'-P energy: -71.469
bonds (distance) P-C4' energy: -68.274
flat angles C4'-P-C4' energy: -73.049
flat angles P-C4'-P energy: -45.910
tors. eta vs tors. theta energy: -96.601
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 335
Temperature: 1.000000
Total energy: -893.199168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.199168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.587745 (E_RNA)
where:
Base-Base interactions energy: -565.916
where: short stacking energy: -266.129
Base-Backbone interact. energy: 0.732
local terms energy: -328.403752
where:
bonds (distance) C4'-P energy: -62.193
bonds (distance) P-C4' energy: -70.863
flat angles C4'-P-C4' energy: -63.626
flat angles P-C4'-P energy: -53.162
tors. eta vs tors. theta energy: -78.560
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 335
Temperature: 1.050000
Total energy: -826.607961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.607961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.737403 (E_RNA)
where:
Base-Base interactions energy: -529.570
where: short stacking energy: -246.170
Base-Backbone interact. energy: -1.713
local terms energy: -295.454897
where:
bonds (distance) C4'-P energy: -60.024
bonds (distance) P-C4' energy: -59.026
flat angles C4'-P-C4' energy: -66.898
flat angles P-C4'-P energy: -42.261
tors. eta vs tors. theta energy: -67.246
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 335
Temperature: 1.100000
Total energy: -633.250360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.250360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.380946 (E_RNA)
where:
Base-Base interactions energy: -353.504
where: short stacking energy: -196.024
Base-Backbone interact. energy: -1.460
local terms energy: -278.417657
where:
bonds (distance) C4'-P energy: -63.535
bonds (distance) P-C4' energy: -68.612
flat angles C4'-P-C4' energy: -65.715
flat angles P-C4'-P energy: -39.417
tors. eta vs tors. theta energy: -41.139
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 335
Temperature: 1.150000
Total energy: -596.743612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.743612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.034572 (E_RNA)
where:
Base-Base interactions energy: -358.927
where: short stacking energy: -149.543
Base-Backbone interact. energy: -0.394
local terms energy: -237.713308
where:
bonds (distance) C4'-P energy: -54.931
bonds (distance) P-C4' energy: -63.138
flat angles C4'-P-C4' energy: -57.122
flat angles P-C4'-P energy: -33.225
tors. eta vs tors. theta energy: -29.297
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 335
Temperature: 1.200000
Total energy: -485.214132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.214132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.526069 (E_RNA)
where:
Base-Base interactions energy: -271.466
where: short stacking energy: -133.966
Base-Backbone interact. energy: -3.276
local terms energy: -210.784280
where:
bonds (distance) C4'-P energy: -52.738
bonds (distance) P-C4' energy: -60.933
flat angles C4'-P-C4' energy: -58.966
flat angles P-C4'-P energy: -26.828
tors. eta vs tors. theta energy: -11.319
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 335
Temperature: 1.250000
Total energy: -468.589520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.589520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.902593 (E_RNA)
where:
Base-Base interactions energy: -254.488
where: short stacking energy: -129.781
Base-Backbone interact. energy: 0.929
local terms energy: -215.343898
where:
bonds (distance) C4'-P energy: -63.263
bonds (distance) P-C4' energy: -50.325
flat angles C4'-P-C4' energy: -59.725
flat angles P-C4'-P energy: -30.249
tors. eta vs tors. theta energy: -11.781
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 335
Temperature: 1.300000
Total energy: -446.890646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.890646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.905880 (E_RNA)
where:
Base-Base interactions energy: -231.043
where: short stacking energy: -111.686
Base-Backbone interact. energy: -1.361
local terms energy: -214.501372
where:
bonds (distance) C4'-P energy: -51.917
bonds (distance) P-C4' energy: -52.018
flat angles C4'-P-C4' energy: -59.750
flat angles P-C4'-P energy: -41.564
tors. eta vs tors. theta energy: -9.252
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -428.546609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.546609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.851034 (E_RNA)
where:
Base-Base interactions energy: -249.658
where: short stacking energy: -101.998
Base-Backbone interact. energy: 5.381
local terms energy: -184.574518
where:
bonds (distance) C4'-P energy: -70.376
bonds (distance) P-C4' energy: -41.682
flat angles C4'-P-C4' energy: -55.642
flat angles P-C4'-P energy: -16.047
tors. eta vs tors. theta energy: -0.828
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -1041.656769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.656769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.677117 (E_RNA)
where:
Base-Base interactions energy: -659.792
where: short stacking energy: -292.915
Base-Backbone interact. energy: -1.013
local terms energy: -380.872669
where:
bonds (distance) C4'-P energy: -77.546
bonds (distance) P-C4' energy: -72.997
flat angles C4'-P-C4' energy: -83.878
flat angles P-C4'-P energy: -55.102
tors. eta vs tors. theta energy: -91.349
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 336
Temperature: 0.950000
Total energy: -999.533442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.533442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.560371 (E_RNA)
where:
Base-Base interactions energy: -663.650
where: short stacking energy: -280.008
Base-Backbone interact. energy: 1.037
local terms energy: -336.947332
where:
bonds (distance) C4'-P energy: -64.288
bonds (distance) P-C4' energy: -73.615
flat angles C4'-P-C4' energy: -70.660
flat angles P-C4'-P energy: -42.601
tors. eta vs tors. theta energy: -85.785
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 336
Temperature: 1.000000
Total energy: -895.142568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.142568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.201189 (E_RNA)
where:
Base-Base interactions energy: -574.071
where: short stacking energy: -264.588
Base-Backbone interact. energy: -0.626
local terms energy: -320.503784
where:
bonds (distance) C4'-P energy: -68.012
bonds (distance) P-C4' energy: -73.825
flat angles C4'-P-C4' energy: -76.395
flat angles P-C4'-P energy: -39.348
tors. eta vs tors. theta energy: -62.923
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 336
Temperature: 1.050000
Total energy: -850.747593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.747593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.896717 (E_RNA)
where:
Base-Base interactions energy: -534.386
where: short stacking energy: -242.394
Base-Backbone interact. energy: 2.718
local terms energy: -320.228828
where:
bonds (distance) C4'-P energy: -72.886
bonds (distance) P-C4' energy: -60.934
flat angles C4'-P-C4' energy: -70.528
flat angles P-C4'-P energy: -46.459
tors. eta vs tors. theta energy: -69.423
Dist. restrs. and SS energy: 1.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 336
Temperature: 1.100000
Total energy: -618.397237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.397237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.768371 (E_RNA)
where:
Base-Base interactions energy: -335.550
where: short stacking energy: -176.866
Base-Backbone interact. energy: -3.142
local terms energy: -280.076283
where:
bonds (distance) C4'-P energy: -61.028
bonds (distance) P-C4' energy: -74.698
flat angles C4'-P-C4' energy: -63.313
flat angles P-C4'-P energy: -45.316
tors. eta vs tors. theta energy: -35.720
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 336
Temperature: 1.150000
Total energy: -615.712995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.712995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.989222 (E_RNA)
where:
Base-Base interactions energy: -354.221
where: short stacking energy: -154.891
Base-Backbone interact. energy: -2.283
local terms energy: -259.485478
where:
bonds (distance) C4'-P energy: -62.230
bonds (distance) P-C4' energy: -71.654
flat angles C4'-P-C4' energy: -59.569
flat angles P-C4'-P energy: -36.132
tors. eta vs tors. theta energy: -29.900
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 336
Temperature: 1.200000
Total energy: -516.198950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.198950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.296323 (E_RNA)
where:
Base-Base interactions energy: -294.939
where: short stacking energy: -141.887
Base-Backbone interact. energy: -1.871
local terms energy: -219.487071
where:
bonds (distance) C4'-P energy: -51.702
bonds (distance) P-C4' energy: -51.802
flat angles C4'-P-C4' energy: -61.132
flat angles P-C4'-P energy: -39.951
tors. eta vs tors. theta energy: -14.899
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 336
Temperature: 1.250000
Total energy: -474.503725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.503725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.123209 (E_RNA)
where:
Base-Base interactions energy: -243.113
where: short stacking energy: -126.361
Base-Backbone interact. energy: 0.052
local terms energy: -232.062466
where:
bonds (distance) C4'-P energy: -56.066
bonds (distance) P-C4' energy: -60.701
flat angles C4'-P-C4' energy: -57.187
flat angles P-C4'-P energy: -37.467
tors. eta vs tors. theta energy: -20.642
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 336
Temperature: 1.300000
Total energy: -451.351069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.351069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.596052 (E_RNA)
where:
Base-Base interactions energy: -240.917
where: short stacking energy: -101.847
Base-Backbone interact. energy: -0.770
local terms energy: -209.909339
where:
bonds (distance) C4'-P energy: -52.699
bonds (distance) P-C4' energy: -49.976
flat angles C4'-P-C4' energy: -54.269
flat angles P-C4'-P energy: -44.168
tors. eta vs tors. theta energy: -8.797
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -425.795978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.795978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.244836 (E_RNA)
where:
Base-Base interactions energy: -222.147
where: short stacking energy: -98.737
Base-Backbone interact. energy: 1.631
local terms energy: -205.729041
where:
bonds (distance) C4'-P energy: -59.340
bonds (distance) P-C4' energy: -65.788
flat angles C4'-P-C4' energy: -49.871
flat angles P-C4'-P energy: -27.206
tors. eta vs tors. theta energy: -3.523
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -1047.887015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.887015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.081825 (E_RNA)
where:
Base-Base interactions energy: -681.014
where: short stacking energy: -296.309
Base-Backbone interact. energy: -1.278
local terms energy: -365.789348
where:
bonds (distance) C4'-P energy: -72.166
bonds (distance) P-C4' energy: -61.062
flat angles C4'-P-C4' energy: -81.467
flat angles P-C4'-P energy: -58.669
tors. eta vs tors. theta energy: -92.425
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 337
Temperature: 0.950000
Total energy: -965.834720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.834720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.036802 (E_RNA)
where:
Base-Base interactions energy: -628.388
where: short stacking energy: -287.833
Base-Backbone interact. energy: -2.908
local terms energy: -334.740484
where:
bonds (distance) C4'-P energy: -61.235
bonds (distance) P-C4' energy: -76.090
flat angles C4'-P-C4' energy: -71.516
flat angles P-C4'-P energy: -42.601
tors. eta vs tors. theta energy: -83.298
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 337
Temperature: 1.000000
Total energy: -917.082365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.082365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.119585 (E_RNA)
where:
Base-Base interactions energy: -595.361
where: short stacking energy: -276.604
Base-Backbone interact. energy: -1.809
local terms energy: -319.949565
where:
bonds (distance) C4'-P energy: -67.513
bonds (distance) P-C4' energy: -61.686
flat angles C4'-P-C4' energy: -69.467
flat angles P-C4'-P energy: -32.678
tors. eta vs tors. theta energy: -88.605
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 337
Temperature: 1.050000
Total energy: -844.942108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.942108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.168612 (E_RNA)
where:
Base-Base interactions energy: -536.097
where: short stacking energy: -249.689
Base-Backbone interact. energy: -1.083
local terms energy: -307.988014
where:
bonds (distance) C4'-P energy: -64.543
bonds (distance) P-C4' energy: -61.664
flat angles C4'-P-C4' energy: -72.589
flat angles P-C4'-P energy: -36.764
tors. eta vs tors. theta energy: -72.427
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 337
Temperature: 1.100000
Total energy: -666.621273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.621273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.131017 (E_RNA)
where:
Base-Base interactions energy: -370.319
where: short stacking energy: -192.533
Base-Backbone interact. energy: 0.345
local terms energy: -297.157176
where:
bonds (distance) C4'-P energy: -75.319
bonds (distance) P-C4' energy: -69.674
flat angles C4'-P-C4' energy: -64.268
flat angles P-C4'-P energy: -36.067
tors. eta vs tors. theta energy: -51.829
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 337
Temperature: 1.150000
Total energy: -550.663167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.663167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.698914 (E_RNA)
where:
Base-Base interactions energy: -299.991
where: short stacking energy: -148.308
Base-Backbone interact. energy: -0.030
local terms energy: -250.677926
where:
bonds (distance) C4'-P energy: -66.867
bonds (distance) P-C4' energy: -58.029
flat angles C4'-P-C4' energy: -62.309
flat angles P-C4'-P energy: -28.515
tors. eta vs tors. theta energy: -34.959
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 337
Temperature: 1.200000
Total energy: -567.599352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.599352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.717816 (E_RNA)
where:
Base-Base interactions energy: -323.463
where: short stacking energy: -125.642
Base-Backbone interact. energy: 0.280
local terms energy: -244.534726
where:
bonds (distance) C4'-P energy: -57.080
bonds (distance) P-C4' energy: -66.002
flat angles C4'-P-C4' energy: -62.642
flat angles P-C4'-P energy: -40.682
tors. eta vs tors. theta energy: -18.128
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 337
Temperature: 1.250000
Total energy: -483.569140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.569140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.640571 (E_RNA)
where:
Base-Base interactions energy: -267.520
where: short stacking energy: -124.933
Base-Backbone interact. energy: 0.178
local terms energy: -216.298682
where:
bonds (distance) C4'-P energy: -60.867
bonds (distance) P-C4' energy: -53.449
flat angles C4'-P-C4' energy: -53.688
flat angles P-C4'-P energy: -34.842
tors. eta vs tors. theta energy: -13.453
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 337
Temperature: 1.300000
Total energy: -450.201506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.201506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.449845 (E_RNA)
where:
Base-Base interactions energy: -230.621
where: short stacking energy: -100.118
Base-Backbone interact. energy: -1.040
local terms energy: -218.789679
where:
bonds (distance) C4'-P energy: -56.798
bonds (distance) P-C4' energy: -53.501
flat angles C4'-P-C4' energy: -63.982
flat angles P-C4'-P energy: -33.071
tors. eta vs tors. theta energy: -11.439
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -437.517225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.517225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.809786 (E_RNA)
where:
Base-Base interactions energy: -233.220
where: short stacking energy: -103.414
Base-Backbone interact. energy: -2.309
local terms energy: -202.281113
where:
bonds (distance) C4'-P energy: -67.534
bonds (distance) P-C4' energy: -51.133
flat angles C4'-P-C4' energy: -57.338
flat angles P-C4'-P energy: -23.535
tors. eta vs tors. theta energy: -2.742
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -1017.916145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.916145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.094052 (E_RNA)
where:
Base-Base interactions energy: -670.465
where: short stacking energy: -304.888
Base-Backbone interact. energy: 0.433
local terms energy: -348.062137
where:
bonds (distance) C4'-P energy: -78.058
bonds (distance) P-C4' energy: -67.984
flat angles C4'-P-C4' energy: -64.101
flat angles P-C4'-P energy: -46.612
tors. eta vs tors. theta energy: -91.307
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 338
Temperature: 0.950000
Total energy: -976.738394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.738394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.292115 (E_RNA)
where:
Base-Base interactions energy: -622.844
where: short stacking energy: -310.657
Base-Backbone interact. energy: -0.050
local terms energy: -354.398453
where:
bonds (distance) C4'-P energy: -69.442
bonds (distance) P-C4' energy: -70.530
flat angles C4'-P-C4' energy: -76.364
flat angles P-C4'-P energy: -41.531
tors. eta vs tors. theta energy: -96.532
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 338
Temperature: 1.000000
Total energy: -911.322639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.322639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.496806 (E_RNA)
where:
Base-Base interactions energy: -583.299
where: short stacking energy: -287.796
Base-Backbone interact. energy: -3.226
local terms energy: -324.971476
where:
bonds (distance) C4'-P energy: -59.522
bonds (distance) P-C4' energy: -59.662
flat angles C4'-P-C4' energy: -63.060
flat angles P-C4'-P energy: -44.668
tors. eta vs tors. theta energy: -98.059
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 338
Temperature: 1.050000
Total energy: -829.174764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.174764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.665395 (E_RNA)
where:
Base-Base interactions energy: -516.347
where: short stacking energy: -242.802
Base-Backbone interact. energy: -1.637
local terms energy: -311.681938
where:
bonds (distance) C4'-P energy: -66.335
bonds (distance) P-C4' energy: -65.395
flat angles C4'-P-C4' energy: -72.769
flat angles P-C4'-P energy: -42.065
tors. eta vs tors. theta energy: -65.118
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 338
Temperature: 1.100000
Total energy: -616.845896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.845896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.937199 (E_RNA)
where:
Base-Base interactions energy: -345.498
where: short stacking energy: -187.258
Base-Backbone interact. energy: -1.176
local terms energy: -270.263377
where:
bonds (distance) C4'-P energy: -57.292
bonds (distance) P-C4' energy: -58.404
flat angles C4'-P-C4' energy: -65.473
flat angles P-C4'-P energy: -46.937
tors. eta vs tors. theta energy: -42.158
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 338
Temperature: 1.150000
Total energy: -540.092142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.092142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.422254 (E_RNA)
where:
Base-Base interactions energy: -290.827
where: short stacking energy: -165.026
Base-Backbone interact. energy: -1.829
local terms energy: -247.766080
where:
bonds (distance) C4'-P energy: -61.212
bonds (distance) P-C4' energy: -66.724
flat angles C4'-P-C4' energy: -62.230
flat angles P-C4'-P energy: -34.974
tors. eta vs tors. theta energy: -22.625
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 338
Temperature: 1.200000
Total energy: -567.159978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.159978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.780133 (E_RNA)
where:
Base-Base interactions energy: -305.424
where: short stacking energy: -161.452
Base-Backbone interact. energy: -1.126
local terms energy: -261.230212
where:
bonds (distance) C4'-P energy: -55.346
bonds (distance) P-C4' energy: -67.168
flat angles C4'-P-C4' energy: -62.071
flat angles P-C4'-P energy: -39.400
tors. eta vs tors. theta energy: -37.245
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 338
Temperature: 1.250000
Total energy: -485.379940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.379940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.221924 (E_RNA)
where:
Base-Base interactions energy: -259.413
where: short stacking energy: -108.223
Base-Backbone interact. energy: 0.764
local terms energy: -227.573581
where:
bonds (distance) C4'-P energy: -56.414
bonds (distance) P-C4' energy: -66.146
flat angles C4'-P-C4' energy: -61.394
flat angles P-C4'-P energy: -28.194
tors. eta vs tors. theta energy: -15.426
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 338
Temperature: 1.300000
Total energy: -464.644359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.644359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.831456 (E_RNA)
where:
Base-Base interactions energy: -240.450
where: short stacking energy: -126.172
Base-Backbone interact. energy: -1.858
local terms energy: -222.523420
where:
bonds (distance) C4'-P energy: -66.068
bonds (distance) P-C4' energy: -64.293
flat angles C4'-P-C4' energy: -45.605
flat angles P-C4'-P energy: -35.366
tors. eta vs tors. theta energy: -11.191
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -426.878783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.878783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.160130 (E_RNA)
where:
Base-Base interactions energy: -248.713
where: short stacking energy: -114.863
Base-Backbone interact. energy: 0.755
local terms energy: -179.201412
where:
bonds (distance) C4'-P energy: -55.322
bonds (distance) P-C4' energy: -46.233
flat angles C4'-P-C4' energy: -51.489
flat angles P-C4'-P energy: -22.287
tors. eta vs tors. theta energy: -3.870
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -1019.379387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.379387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.753737 (E_RNA)
where:
Base-Base interactions energy: -660.798
where: short stacking energy: -285.800
Base-Backbone interact. energy: -1.602
local terms energy: -357.353575
where:
bonds (distance) C4'-P energy: -65.575
bonds (distance) P-C4' energy: -70.369
flat angles C4'-P-C4' energy: -83.472
flat angles P-C4'-P energy: -50.298
tors. eta vs tors. theta energy: -87.640
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 339
Temperature: 0.950000
Total energy: -979.499358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.499358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.143307 (E_RNA)
where:
Base-Base interactions energy: -628.141
where: short stacking energy: -286.352
Base-Backbone interact. energy: -2.084
local terms energy: -349.918428
where:
bonds (distance) C4'-P energy: -74.102
bonds (distance) P-C4' energy: -67.920
flat angles C4'-P-C4' energy: -72.499
flat angles P-C4'-P energy: -44.223
tors. eta vs tors. theta energy: -91.175
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 339
Temperature: 1.000000
Total energy: -958.276600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.276600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.616111 (E_RNA)
where:
Base-Base interactions energy: -608.507
where: short stacking energy: -270.720
Base-Backbone interact. energy: 1.329
local terms energy: -351.437783
where:
bonds (distance) C4'-P energy: -59.801
bonds (distance) P-C4' energy: -73.226
flat angles C4'-P-C4' energy: -73.941
flat angles P-C4'-P energy: -51.762
tors. eta vs tors. theta energy: -92.708
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 339
Temperature: 1.050000
Total energy: -848.749826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.749826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.010616 (E_RNA)
where:
Base-Base interactions energy: -547.140
where: short stacking energy: -268.007
Base-Backbone interact. energy: 0.135
local terms energy: -302.005905
where:
bonds (distance) C4'-P energy: -74.558
bonds (distance) P-C4' energy: -58.677
flat angles C4'-P-C4' energy: -59.313
flat angles P-C4'-P energy: -40.234
tors. eta vs tors. theta energy: -69.224
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 339
Temperature: 1.100000
Total energy: -624.155863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.155863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.385690 (E_RNA)
where:
Base-Base interactions energy: -347.578
where: short stacking energy: -187.762
Base-Backbone interact. energy: -0.568
local terms energy: -276.239600
where:
bonds (distance) C4'-P energy: -65.327
bonds (distance) P-C4' energy: -65.214
flat angles C4'-P-C4' energy: -56.992
flat angles P-C4'-P energy: -35.528
tors. eta vs tors. theta energy: -53.178
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 339
Temperature: 1.150000
Total energy: -590.618573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.618573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.722021 (E_RNA)
where:
Base-Base interactions energy: -325.554
where: short stacking energy: -181.157
Base-Backbone interact. energy: -0.566
local terms energy: -264.602212
where:
bonds (distance) C4'-P energy: -60.716
bonds (distance) P-C4' energy: -62.813
flat angles C4'-P-C4' energy: -62.265
flat angles P-C4'-P energy: -41.985
tors. eta vs tors. theta energy: -36.823
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 339
Temperature: 1.200000
Total energy: -542.249433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.249433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.545142 (E_RNA)
where:
Base-Base interactions energy: -301.165
where: short stacking energy: -145.109
Base-Backbone interact. energy: 1.580
local terms energy: -242.960237
where:
bonds (distance) C4'-P energy: -54.468
bonds (distance) P-C4' energy: -68.558
flat angles C4'-P-C4' energy: -58.748
flat angles P-C4'-P energy: -34.289
tors. eta vs tors. theta energy: -26.897
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 339
Temperature: 1.250000
Total energy: -464.272849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.272849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.731945 (E_RNA)
where:
Base-Base interactions energy: -244.591
where: short stacking energy: -113.891
Base-Backbone interact. energy: -1.515
local terms energy: -218.626290
where:
bonds (distance) C4'-P energy: -67.028
bonds (distance) P-C4' energy: -68.964
flat angles C4'-P-C4' energy: -47.976
flat angles P-C4'-P energy: -35.994
tors. eta vs tors. theta energy: 1.336
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 339
Temperature: 1.300000
Total energy: -461.132802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.132802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.675303 (E_RNA)
where:
Base-Base interactions energy: -246.355
where: short stacking energy: -113.728
Base-Backbone interact. energy: -0.324
local terms energy: -214.997130
where:
bonds (distance) C4'-P energy: -55.007
bonds (distance) P-C4' energy: -55.218
flat angles C4'-P-C4' energy: -55.494
flat angles P-C4'-P energy: -38.126
tors. eta vs tors. theta energy: -11.151
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -438.903487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.903487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.023485 (E_RNA)
where:
Base-Base interactions energy: -232.916
where: short stacking energy: -122.693
Base-Backbone interact. energy: 1.708
local terms energy: -208.815977
where:
bonds (distance) C4'-P energy: -70.727
bonds (distance) P-C4' energy: -55.306
flat angles C4'-P-C4' energy: -54.225
flat angles P-C4'-P energy: -19.537
tors. eta vs tors. theta energy: -9.021
Dist. restrs. and SS energy: 1.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -1025.426366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.426366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.551061 (E_RNA)
where:
Base-Base interactions energy: -681.631
where: short stacking energy: -296.826
Base-Backbone interact. energy: 2.274
local terms energy: -346.193829
where:
bonds (distance) C4'-P energy: -65.135
bonds (distance) P-C4' energy: -70.851
flat angles C4'-P-C4' energy: -73.280
flat angles P-C4'-P energy: -53.016
tors. eta vs tors. theta energy: -83.910
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 340
Temperature: 0.950000
Total energy: -1002.185858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.185858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.365476 (E_RNA)
where:
Base-Base interactions energy: -656.236
where: short stacking energy: -302.693
Base-Backbone interact. energy: -1.395
local terms energy: -344.734401
where:
bonds (distance) C4'-P energy: -68.540
bonds (distance) P-C4' energy: -56.472
flat angles C4'-P-C4' energy: -70.580
flat angles P-C4'-P energy: -52.431
tors. eta vs tors. theta energy: -96.712
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 340
Temperature: 1.000000
Total energy: -947.277120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.277120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.787406 (E_RNA)
where:
Base-Base interactions energy: -626.159
where: short stacking energy: -305.314
Base-Backbone interact. energy: -0.165
local terms energy: -321.462870
where:
bonds (distance) C4'-P energy: -60.178
bonds (distance) P-C4' energy: -53.720
flat angles C4'-P-C4' energy: -77.068
flat angles P-C4'-P energy: -46.410
tors. eta vs tors. theta energy: -84.087
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 340
Temperature: 1.050000
Total energy: -836.777088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.777088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.961938 (E_RNA)
where:
Base-Base interactions energy: -522.943
where: short stacking energy: -235.883
Base-Backbone interact. energy: 0.025
local terms energy: -314.044332
where:
bonds (distance) C4'-P energy: -52.190
bonds (distance) P-C4' energy: -68.279
flat angles C4'-P-C4' energy: -79.659
flat angles P-C4'-P energy: -49.830
tors. eta vs tors. theta energy: -64.086
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 340
Temperature: 1.100000
Total energy: -624.770274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.770274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.245547 (E_RNA)
where:
Base-Base interactions energy: -352.416
where: short stacking energy: -198.313
Base-Backbone interact. energy: 0.716
local terms energy: -273.545509
where:
bonds (distance) C4'-P energy: -62.664
bonds (distance) P-C4' energy: -64.428
flat angles C4'-P-C4' energy: -57.603
flat angles P-C4'-P energy: -41.722
tors. eta vs tors. theta energy: -47.129
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 340
Temperature: 1.150000
Total energy: -579.397562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.397562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.472823 (E_RNA)
where:
Base-Base interactions energy: -330.985
where: short stacking energy: -168.844
Base-Backbone interact. energy: -0.676
local terms energy: -247.811462
where:
bonds (distance) C4'-P energy: -50.714
bonds (distance) P-C4' energy: -61.119
flat angles C4'-P-C4' energy: -61.857
flat angles P-C4'-P energy: -45.952
tors. eta vs tors. theta energy: -28.170
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 340
Temperature: 1.200000
Total energy: -532.673912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.673912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.765459 (E_RNA)
where:
Base-Base interactions energy: -303.608
where: short stacking energy: -157.238
Base-Backbone interact. energy: -1.979
local terms energy: -227.178870
where:
bonds (distance) C4'-P energy: -44.579
bonds (distance) P-C4' energy: -40.229
flat angles C4'-P-C4' energy: -62.343
flat angles P-C4'-P energy: -47.378
tors. eta vs tors. theta energy: -32.650
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 340
Temperature: 1.250000
Total energy: -448.846417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.846417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.286638 (E_RNA)
where:
Base-Base interactions energy: -247.390
where: short stacking energy: -116.216
Base-Backbone interact. energy: 0.085
local terms energy: -201.981372
where:
bonds (distance) C4'-P energy: -58.542
bonds (distance) P-C4' energy: -51.405
flat angles C4'-P-C4' energy: -59.285
flat angles P-C4'-P energy: -29.959
tors. eta vs tors. theta energy: -2.790
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 340
Temperature: 1.300000
Total energy: -422.469740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.469740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.018181 (E_RNA)
where:
Base-Base interactions energy: -213.089
where: short stacking energy: -97.678
Base-Backbone interact. energy: 0.323
local terms energy: -210.252166
where:
bonds (distance) C4'-P energy: -57.252
bonds (distance) P-C4' energy: -72.987
flat angles C4'-P-C4' energy: -53.263
flat angles P-C4'-P energy: -34.033
tors. eta vs tors. theta energy: 7.282
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -448.519050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.519050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.774293 (E_RNA)
where:
Base-Base interactions energy: -235.892
where: short stacking energy: -109.750
Base-Backbone interact. energy: -1.788
local terms energy: -211.094096
where:
bonds (distance) C4'-P energy: -61.571
bonds (distance) P-C4' energy: -56.764
flat angles C4'-P-C4' energy: -50.606
flat angles P-C4'-P energy: -31.050
tors. eta vs tors. theta energy: -11.104
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -1042.151742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.151742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.492686 (E_RNA)
where:
Base-Base interactions energy: -684.336
where: short stacking energy: -306.958
Base-Backbone interact. energy: 0.149
local terms energy: -358.305324
where:
bonds (distance) C4'-P energy: -71.549
bonds (distance) P-C4' energy: -69.626
flat angles C4'-P-C4' energy: -80.052
flat angles P-C4'-P energy: -48.508
tors. eta vs tors. theta energy: -88.571
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 341
Temperature: 0.950000
Total energy: -975.251677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.251677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.347223 (E_RNA)
where:
Base-Base interactions energy: -617.392
where: short stacking energy: -277.745
Base-Backbone interact. energy: -2.486
local terms energy: -355.469169
where:
bonds (distance) C4'-P energy: -70.643
bonds (distance) P-C4' energy: -62.226
flat angles C4'-P-C4' energy: -83.024
flat angles P-C4'-P energy: -51.077
tors. eta vs tors. theta energy: -88.500
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 341
Temperature: 1.000000
Total energy: -912.175404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.175404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.400937 (E_RNA)
where:
Base-Base interactions energy: -581.773
where: short stacking energy: -264.353
Base-Backbone interact. energy: -2.841
local terms energy: -327.787073
where:
bonds (distance) C4'-P energy: -71.513
bonds (distance) P-C4' energy: -65.235
flat angles C4'-P-C4' energy: -75.537
flat angles P-C4'-P energy: -34.738
tors. eta vs tors. theta energy: -80.763
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 341
Temperature: 1.050000
Total energy: -845.481687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.481687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.979293 (E_RNA)
where:
Base-Base interactions energy: -531.897
where: short stacking energy: -236.708
Base-Backbone interact. energy: -2.573
local terms energy: -311.509155
where:
bonds (distance) C4'-P energy: -73.900
bonds (distance) P-C4' energy: -64.735
flat angles C4'-P-C4' energy: -65.665
flat angles P-C4'-P energy: -39.322
tors. eta vs tors. theta energy: -67.887
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 341
Temperature: 1.100000
Total energy: -654.738529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.738529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.138870 (E_RNA)
where:
Base-Base interactions energy: -360.678
where: short stacking energy: -192.653
Base-Backbone interact. energy: 0.619
local terms energy: -295.080471
where:
bonds (distance) C4'-P energy: -68.727
bonds (distance) P-C4' energy: -63.529
flat angles C4'-P-C4' energy: -58.240
flat angles P-C4'-P energy: -52.337
tors. eta vs tors. theta energy: -52.247
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 341
Temperature: 1.150000
Total energy: -549.688103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.688103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.109868 (E_RNA)
where:
Base-Base interactions energy: -284.744
where: short stacking energy: -165.533
Base-Backbone interact. energy: -0.467
local terms energy: -264.898576
where:
bonds (distance) C4'-P energy: -57.770
bonds (distance) P-C4' energy: -72.773
flat angles C4'-P-C4' energy: -63.327
flat angles P-C4'-P energy: -44.120
tors. eta vs tors. theta energy: -26.909
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 341
Temperature: 1.200000
Total energy: -549.216679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.216679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.426797 (E_RNA)
where:
Base-Base interactions energy: -313.291
where: short stacking energy: -141.670
Base-Backbone interact. energy: 1.786
local terms energy: -237.921784
where:
bonds (distance) C4'-P energy: -57.459
bonds (distance) P-C4' energy: -76.827
flat angles C4'-P-C4' energy: -52.180
flat angles P-C4'-P energy: -41.002
tors. eta vs tors. theta energy: -10.454
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 341
Temperature: 1.250000
Total energy: -461.015657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.015657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.961984 (E_RNA)
where:
Base-Base interactions energy: -244.422
where: short stacking energy: -123.439
Base-Backbone interact. energy: 0.732
local terms energy: -218.271845
where:
bonds (distance) C4'-P energy: -60.843
bonds (distance) P-C4' energy: -65.075
flat angles C4'-P-C4' energy: -52.646
flat angles P-C4'-P energy: -22.809
tors. eta vs tors. theta energy: -16.899
Dist. restrs. and SS energy: 0.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 341
Temperature: 1.300000
Total energy: -434.362241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.362241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.435340 (E_RNA)
where:
Base-Base interactions energy: -237.193
where: short stacking energy: -98.876
Base-Backbone interact. energy: 1.216
local terms energy: -198.457746
where:
bonds (distance) C4'-P energy: -48.153
bonds (distance) P-C4' energy: -67.572
flat angles C4'-P-C4' energy: -49.140
flat angles P-C4'-P energy: -39.229
tors. eta vs tors. theta energy: 5.638
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -461.003590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.003590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.577765 (E_RNA)
where:
Base-Base interactions energy: -236.688
where: short stacking energy: -131.572
Base-Backbone interact. energy: -1.184
local terms energy: -223.705645
where:
bonds (distance) C4'-P energy: -54.772
bonds (distance) P-C4' energy: -62.586
flat angles C4'-P-C4' energy: -55.526
flat angles P-C4'-P energy: -32.249
tors. eta vs tors. theta energy: -18.573
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -1043.719720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.719720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.200585 (E_RNA)
where:
Base-Base interactions energy: -702.679
where: short stacking energy: -297.178
Base-Backbone interact. energy: 0.398
local terms energy: -341.919516
where:
bonds (distance) C4'-P energy: -63.184
bonds (distance) P-C4' energy: -66.945
flat angles C4'-P-C4' energy: -79.112
flat angles P-C4'-P energy: -52.148
tors. eta vs tors. theta energy: -80.530
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 342
Temperature: 0.950000
Total energy: -982.866843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.866843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.002143 (E_RNA)
where:
Base-Base interactions energy: -618.566
where: short stacking energy: -298.775
Base-Backbone interact. energy: -1.750
local terms energy: -362.685825
where:
bonds (distance) C4'-P energy: -71.253
bonds (distance) P-C4' energy: -77.201
flat angles C4'-P-C4' energy: -75.483
flat angles P-C4'-P energy: -51.067
tors. eta vs tors. theta energy: -87.681
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 342
Temperature: 1.000000
Total energy: -917.459037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.459037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.629445 (E_RNA)
where:
Base-Base interactions energy: -583.545
where: short stacking energy: -259.178
Base-Backbone interact. energy: -1.102
local terms energy: -332.982764
where:
bonds (distance) C4'-P energy: -67.470
bonds (distance) P-C4' energy: -64.344
flat angles C4'-P-C4' energy: -69.345
flat angles P-C4'-P energy: -60.185
tors. eta vs tors. theta energy: -71.638
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 342
Temperature: 1.050000
Total energy: -859.989654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.989654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.155528 (E_RNA)
where:
Base-Base interactions energy: -534.857
where: short stacking energy: -252.940
Base-Backbone interact. energy: 2.332
local terms energy: -327.630568
where:
bonds (distance) C4'-P energy: -68.771
bonds (distance) P-C4' energy: -73.861
flat angles C4'-P-C4' energy: -76.328
flat angles P-C4'-P energy: -41.775
tors. eta vs tors. theta energy: -66.896
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 342
Temperature: 1.100000
Total energy: -660.046122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.046122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.546505 (E_RNA)
where:
Base-Base interactions energy: -391.401
where: short stacking energy: -198.976
Base-Backbone interact. energy: 4.887
local terms energy: -274.031950
where:
bonds (distance) C4'-P energy: -57.461
bonds (distance) P-C4' energy: -64.208
flat angles C4'-P-C4' energy: -52.972
flat angles P-C4'-P energy: -50.620
tors. eta vs tors. theta energy: -48.771
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 342
Temperature: 1.150000
Total energy: -551.293193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.293193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.835048 (E_RNA)
where:
Base-Base interactions energy: -304.876
where: short stacking energy: -180.212
Base-Backbone interact. energy: -0.363
local terms energy: -246.595284
where:
bonds (distance) C4'-P energy: -49.604
bonds (distance) P-C4' energy: -62.850
flat angles C4'-P-C4' energy: -57.076
flat angles P-C4'-P energy: -37.040
tors. eta vs tors. theta energy: -40.025
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 342
Temperature: 1.200000
Total energy: -554.976668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.976668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.320531 (E_RNA)
where:
Base-Base interactions energy: -325.710
where: short stacking energy: -116.191
Base-Backbone interact. energy: -1.955
local terms energy: -227.656271
where:
bonds (distance) C4'-P energy: -62.881
bonds (distance) P-C4' energy: -65.939
flat angles C4'-P-C4' energy: -54.088
flat angles P-C4'-P energy: -39.133
tors. eta vs tors. theta energy: -5.615
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 342
Temperature: 1.250000
Total energy: -463.416828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.416828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.721827 (E_RNA)
where:
Base-Base interactions energy: -224.184
where: short stacking energy: -114.851
Base-Backbone interact. energy: -0.219
local terms energy: -239.319215
where:
bonds (distance) C4'-P energy: -50.815
bonds (distance) P-C4' energy: -68.436
flat angles C4'-P-C4' energy: -67.459
flat angles P-C4'-P energy: -43.058
tors. eta vs tors. theta energy: -9.551
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 342
Temperature: 1.300000
Total energy: -450.395302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.395302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.528664 (E_RNA)
where:
Base-Base interactions energy: -229.659
where: short stacking energy: -121.587
Base-Backbone interact. energy: -0.019
local terms energy: -220.850418
where:
bonds (distance) C4'-P energy: -70.345
bonds (distance) P-C4' energy: -60.599
flat angles C4'-P-C4' energy: -52.843
flat angles P-C4'-P energy: -23.929
tors. eta vs tors. theta energy: -13.135
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -431.633044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.633044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.888346 (E_RNA)
where:
Base-Base interactions energy: -224.626
where: short stacking energy: -105.346
Base-Backbone interact. energy: 0.302
local terms energy: -207.564205
where:
bonds (distance) C4'-P energy: -60.820
bonds (distance) P-C4' energy: -64.267
flat angles C4'-P-C4' energy: -47.509
flat angles P-C4'-P energy: -21.377
tors. eta vs tors. theta energy: -13.591
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -1067.349263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.349263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.614317 (E_RNA)
where:
Base-Base interactions energy: -709.268
where: short stacking energy: -303.821
Base-Backbone interact. energy: 2.363
local terms energy: -360.709684
where:
bonds (distance) C4'-P energy: -66.598
bonds (distance) P-C4' energy: -79.453
flat angles C4'-P-C4' energy: -73.071
flat angles P-C4'-P energy: -50.418
tors. eta vs tors. theta energy: -91.171
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 343
Temperature: 0.950000
Total energy: -970.589442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.589442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.741185 (E_RNA)
where:
Base-Base interactions energy: -638.606
where: short stacking energy: -302.441
Base-Backbone interact. energy: -1.974
local terms energy: -330.160883
where:
bonds (distance) C4'-P energy: -65.941
bonds (distance) P-C4' energy: -71.362
flat angles C4'-P-C4' energy: -62.412
flat angles P-C4'-P energy: -37.003
tors. eta vs tors. theta energy: -93.442
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 343
Temperature: 1.000000
Total energy: -931.476919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.476919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.941094 (E_RNA)
where:
Base-Base interactions energy: -586.748
where: short stacking energy: -263.602
Base-Backbone interact. energy: -0.902
local terms energy: -344.291112
where:
bonds (distance) C4'-P energy: -74.027
bonds (distance) P-C4' energy: -74.166
flat angles C4'-P-C4' energy: -75.254
flat angles P-C4'-P energy: -47.717
tors. eta vs tors. theta energy: -73.126
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 343
Temperature: 1.050000
Total energy: -840.059412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.059412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.160213 (E_RNA)
where:
Base-Base interactions energy: -529.128
where: short stacking energy: -238.130
Base-Backbone interact. energy: 1.177
local terms energy: -312.210106
where:
bonds (distance) C4'-P energy: -70.809
bonds (distance) P-C4' energy: -64.391
flat angles C4'-P-C4' energy: -65.681
flat angles P-C4'-P energy: -46.030
tors. eta vs tors. theta energy: -65.299
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 343
Temperature: 1.100000
Total energy: -686.348133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.348133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.045493 (E_RNA)
where:
Base-Base interactions energy: -380.357
where: short stacking energy: -217.516
Base-Backbone interact. energy: -0.923
local terms energy: -305.765501
where:
bonds (distance) C4'-P energy: -69.172
bonds (distance) P-C4' energy: -66.445
flat angles C4'-P-C4' energy: -72.828
flat angles P-C4'-P energy: -35.191
tors. eta vs tors. theta energy: -62.129
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 343
Temperature: 1.150000
Total energy: -578.511307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.511307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.547005 (E_RNA)
where:
Base-Base interactions energy: -320.253
where: short stacking energy: -167.809
Base-Backbone interact. energy: -1.736
local terms energy: -256.557980
where:
bonds (distance) C4'-P energy: -64.529
bonds (distance) P-C4' energy: -59.788
flat angles C4'-P-C4' energy: -52.821
flat angles P-C4'-P energy: -45.895
tors. eta vs tors. theta energy: -33.525
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 343
Temperature: 1.200000
Total energy: -529.855398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.855398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.000113 (E_RNA)
where:
Base-Base interactions energy: -294.304
where: short stacking energy: -140.375
Base-Backbone interact. energy: -1.472
local terms energy: -236.223817
where:
bonds (distance) C4'-P energy: -68.660
bonds (distance) P-C4' energy: -61.422
flat angles C4'-P-C4' energy: -58.194
flat angles P-C4'-P energy: -37.948
tors. eta vs tors. theta energy: -10.000
Dist. restrs. and SS energy: 2.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 343
Temperature: 1.250000
Total energy: -496.692330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.692330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.871184 (E_RNA)
where:
Base-Base interactions energy: -276.490
where: short stacking energy: -137.423
Base-Backbone interact. energy: 4.372
local terms energy: -224.753946
where:
bonds (distance) C4'-P energy: -66.494
bonds (distance) P-C4' energy: -56.446
flat angles C4'-P-C4' energy: -65.027
flat angles P-C4'-P energy: -24.117
tors. eta vs tors. theta energy: -12.670
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 343
Temperature: 1.300000
Total energy: -455.877828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.877828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.603047 (E_RNA)
where:
Base-Base interactions energy: -241.012
where: short stacking energy: -118.704
Base-Backbone interact. energy: -0.727
local terms energy: -214.863729
where:
bonds (distance) C4'-P energy: -63.735
bonds (distance) P-C4' energy: -62.499
flat angles C4'-P-C4' energy: -52.901
flat angles P-C4'-P energy: -33.102
tors. eta vs tors. theta energy: -2.626
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -431.123389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.123389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.803892 (E_RNA)
where:
Base-Base interactions energy: -214.858
where: short stacking energy: -111.220
Base-Backbone interact. energy: 1.192
local terms energy: -218.137725
where:
bonds (distance) C4'-P energy: -58.751
bonds (distance) P-C4' energy: -68.854
flat angles C4'-P-C4' energy: -58.865
flat angles P-C4'-P energy: -21.920
tors. eta vs tors. theta energy: -9.749
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -1056.692180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.692180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.210724 (E_RNA)
where:
Base-Base interactions energy: -703.676
where: short stacking energy: -291.813
Base-Backbone interact. energy: -2.313
local terms energy: -351.221651
where:
bonds (distance) C4'-P energy: -69.512
bonds (distance) P-C4' energy: -77.233
flat angles C4'-P-C4' energy: -67.334
flat angles P-C4'-P energy: -54.489
tors. eta vs tors. theta energy: -82.654
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 344
Temperature: 0.950000
Total energy: -942.864941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.864941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.904892 (E_RNA)
where:
Base-Base interactions energy: -605.366
where: short stacking energy: -275.545
Base-Backbone interact. energy: -0.220
local terms energy: -337.319239
where:
bonds (distance) C4'-P energy: -76.771
bonds (distance) P-C4' energy: -68.998
flat angles C4'-P-C4' energy: -71.546
flat angles P-C4'-P energy: -47.150
tors. eta vs tors. theta energy: -72.855
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 344
Temperature: 1.000000
Total energy: -947.929818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.929818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.186256 (E_RNA)
where:
Base-Base interactions energy: -608.619
where: short stacking energy: -288.258
Base-Backbone interact. energy: 0.164
local terms energy: -339.731537
where:
bonds (distance) C4'-P energy: -67.768
bonds (distance) P-C4' energy: -68.816
flat angles C4'-P-C4' energy: -66.541
flat angles P-C4'-P energy: -47.875
tors. eta vs tors. theta energy: -88.732
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 344
Temperature: 1.050000
Total energy: -837.208608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.208608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.539933 (E_RNA)
where:
Base-Base interactions energy: -517.772
where: short stacking energy: -241.399
Base-Backbone interact. energy: -2.387
local terms energy: -317.381546
where:
bonds (distance) C4'-P energy: -67.917
bonds (distance) P-C4' energy: -70.444
flat angles C4'-P-C4' energy: -65.867
flat angles P-C4'-P energy: -40.017
tors. eta vs tors. theta energy: -73.137
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 344
Temperature: 1.100000
Total energy: -704.151590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.151590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.216426 (E_RNA)
where:
Base-Base interactions energy: -411.911
where: short stacking energy: -220.437
Base-Backbone interact. energy: -0.773
local terms energy: -291.531591
where:
bonds (distance) C4'-P energy: -64.789
bonds (distance) P-C4' energy: -64.182
flat angles C4'-P-C4' energy: -67.913
flat angles P-C4'-P energy: -40.232
tors. eta vs tors. theta energy: -54.416
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 344
Temperature: 1.150000
Total energy: -598.279487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.279487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.486630 (E_RNA)
where:
Base-Base interactions energy: -327.618
where: short stacking energy: -163.908
Base-Backbone interact. energy: -1.155
local terms energy: -269.714314
where:
bonds (distance) C4'-P energy: -63.773
bonds (distance) P-C4' energy: -69.022
flat angles C4'-P-C4' energy: -55.676
flat angles P-C4'-P energy: -44.901
tors. eta vs tors. theta energy: -36.342
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 344
Temperature: 1.200000
Total energy: -545.198588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.198588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.582923 (E_RNA)
where:
Base-Base interactions energy: -317.579
where: short stacking energy: -173.921
Base-Backbone interact. energy: -1.053
local terms energy: -226.951581
where:
bonds (distance) C4'-P energy: -52.609
bonds (distance) P-C4' energy: -55.574
flat angles C4'-P-C4' energy: -62.138
flat angles P-C4'-P energy: -32.296
tors. eta vs tors. theta energy: -24.334
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 344
Temperature: 1.250000
Total energy: -487.468416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.468416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.632393 (E_RNA)
where:
Base-Base interactions energy: -253.806
where: short stacking energy: -113.800
Base-Backbone interact. energy: -1.450
local terms energy: -232.376396
where:
bonds (distance) C4'-P energy: -54.730
bonds (distance) P-C4' energy: -66.251
flat angles C4'-P-C4' energy: -53.365
flat angles P-C4'-P energy: -40.594
tors. eta vs tors. theta energy: -17.436
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 344
Temperature: 1.300000
Total energy: -448.871392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.871392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.162255 (E_RNA)
where:
Base-Base interactions energy: -232.803
where: short stacking energy: -117.069
Base-Backbone interact. energy: -3.001
local terms energy: -213.357937
where:
bonds (distance) C4'-P energy: -59.785
bonds (distance) P-C4' energy: -61.401
flat angles C4'-P-C4' energy: -53.034
flat angles P-C4'-P energy: -35.877
tors. eta vs tors. theta energy: -3.261
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -416.890041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.890041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.325309 (E_RNA)
where:
Base-Base interactions energy: -224.679
where: short stacking energy: -86.071
Base-Backbone interact. energy: -2.635
local terms energy: -190.011065
where:
bonds (distance) C4'-P energy: -56.123
bonds (distance) P-C4' energy: -74.710
flat angles C4'-P-C4' energy: -50.964
flat angles P-C4'-P energy: -23.256
tors. eta vs tors. theta energy: 15.042
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -1045.973181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.973181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.402421 (E_RNA)
where:
Base-Base interactions energy: -688.181
where: short stacking energy: -302.904
Base-Backbone interact. energy: -3.845
local terms energy: -354.375742
where:
bonds (distance) C4'-P energy: -76.814
bonds (distance) P-C4' energy: -63.442
flat angles C4'-P-C4' energy: -75.898
flat angles P-C4'-P energy: -51.186
tors. eta vs tors. theta energy: -87.035
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 345
Temperature: 0.950000
Total energy: -960.053508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.053508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.451746 (E_RNA)
where:
Base-Base interactions energy: -624.021
where: short stacking energy: -297.426
Base-Backbone interact. energy: -0.646
local terms energy: -335.784484
where:
bonds (distance) C4'-P energy: -63.537
bonds (distance) P-C4' energy: -73.941
flat angles C4'-P-C4' energy: -69.460
flat angles P-C4'-P energy: -39.569
tors. eta vs tors. theta energy: -89.278
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 345
Temperature: 1.000000
Total energy: -918.871971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.871971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.061149 (E_RNA)
where:
Base-Base interactions energy: -589.872
where: short stacking energy: -262.997
Base-Backbone interact. energy: -1.024
local terms energy: -328.164737
where:
bonds (distance) C4'-P energy: -60.969
bonds (distance) P-C4' energy: -67.603
flat angles C4'-P-C4' energy: -73.856
flat angles P-C4'-P energy: -51.971
tors. eta vs tors. theta energy: -73.766
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 345
Temperature: 1.050000
Total energy: -833.478609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.478609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.517261 (E_RNA)
where:
Base-Base interactions energy: -519.187
where: short stacking energy: -251.589
Base-Backbone interact. energy: -2.665
local terms energy: -311.665009
where:
bonds (distance) C4'-P energy: -64.251
bonds (distance) P-C4' energy: -72.829
flat angles C4'-P-C4' energy: -55.057
flat angles P-C4'-P energy: -38.833
tors. eta vs tors. theta energy: -80.695
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 345
Temperature: 1.100000
Total energy: -661.230539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.230539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.686828 (E_RNA)
where:
Base-Base interactions energy: -371.603
where: short stacking energy: -206.287
Base-Backbone interact. energy: 0.498
local terms energy: -291.582170
where:
bonds (distance) C4'-P energy: -67.043
bonds (distance) P-C4' energy: -67.052
flat angles C4'-P-C4' energy: -61.942
flat angles P-C4'-P energy: -47.092
tors. eta vs tors. theta energy: -48.453
Dist. restrs. and SS energy: 1.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 345
Temperature: 1.150000
Total energy: -575.657654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.657654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.968638 (E_RNA)
where:
Base-Base interactions energy: -323.870
where: short stacking energy: -158.822
Base-Backbone interact. energy: -2.475
local terms energy: -249.624394
where:
bonds (distance) C4'-P energy: -60.958
bonds (distance) P-C4' energy: -71.797
flat angles C4'-P-C4' energy: -61.124
flat angles P-C4'-P energy: -36.578
tors. eta vs tors. theta energy: -19.168
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 345
Temperature: 1.200000
Total energy: -557.796275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.796275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.898391 (E_RNA)
where:
Base-Base interactions energy: -300.601
where: short stacking energy: -132.992
Base-Backbone interact. energy: -1.776
local terms energy: -255.521776
where:
bonds (distance) C4'-P energy: -49.312
bonds (distance) P-C4' energy: -71.461
flat angles C4'-P-C4' energy: -63.904
flat angles P-C4'-P energy: -46.675
tors. eta vs tors. theta energy: -24.169
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 345
Temperature: 1.250000
Total energy: -472.087855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.087855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.137456 (E_RNA)
where:
Base-Base interactions energy: -252.968
where: short stacking energy: -116.346
Base-Backbone interact. energy: 0.658
local terms energy: -219.827973
where:
bonds (distance) C4'-P energy: -62.025
bonds (distance) P-C4' energy: -62.903
flat angles C4'-P-C4' energy: -41.198
flat angles P-C4'-P energy: -44.231
tors. eta vs tors. theta energy: -9.471
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 345
Temperature: 1.300000
Total energy: -466.639888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.639888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.849007 (E_RNA)
where:
Base-Base interactions energy: -256.132
where: short stacking energy: -109.366
Base-Backbone interact. energy: -2.127
local terms energy: -208.590042
where:
bonds (distance) C4'-P energy: -58.739
bonds (distance) P-C4' energy: -57.037
flat angles C4'-P-C4' energy: -57.627
flat angles P-C4'-P energy: -28.833
tors. eta vs tors. theta energy: -6.353
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -472.895073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.895073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.085193 (E_RNA)
where:
Base-Base interactions energy: -262.980
where: short stacking energy: -124.427
Base-Backbone interact. energy: -3.142
local terms energy: -206.962705
where:
bonds (distance) C4'-P energy: -55.386
bonds (distance) P-C4' energy: -61.168
flat angles C4'-P-C4' energy: -46.127
flat angles P-C4'-P energy: -32.787
tors. eta vs tors. theta energy: -11.495
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -1055.619893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.619893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.950279 (E_RNA)
where:
Base-Base interactions energy: -714.792
where: short stacking energy: -297.891
Base-Backbone interact. energy: -1.059
local terms energy: -340.098804
where:
bonds (distance) C4'-P energy: -69.043
bonds (distance) P-C4' energy: -61.569
flat angles C4'-P-C4' energy: -71.993
flat angles P-C4'-P energy: -54.667
tors. eta vs tors. theta energy: -82.827
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 346
Temperature: 0.950000
Total energy: -1022.377846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.377846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.575630 (E_RNA)
where:
Base-Base interactions energy: -666.533
where: short stacking energy: -316.945
Base-Backbone interact. energy: -2.982
local terms energy: -353.061114
where:
bonds (distance) C4'-P energy: -66.098
bonds (distance) P-C4' energy: -69.358
flat angles C4'-P-C4' energy: -79.004
flat angles P-C4'-P energy: -47.175
tors. eta vs tors. theta energy: -91.426
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 346
Temperature: 1.000000
Total energy: -943.497421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.497421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.591771 (E_RNA)
where:
Base-Base interactions energy: -602.263
where: short stacking energy: -288.470
Base-Backbone interact. energy: -0.214
local terms energy: -341.114917
where:
bonds (distance) C4'-P energy: -68.382
bonds (distance) P-C4' energy: -67.497
flat angles C4'-P-C4' energy: -77.306
flat angles P-C4'-P energy: -44.472
tors. eta vs tors. theta energy: -83.457
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 346
Temperature: 1.050000
Total energy: -794.015269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.015269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.060044 (E_RNA)
where:
Base-Base interactions energy: -465.549
where: short stacking energy: -221.856
Base-Backbone interact. energy: -1.002
local terms energy: -327.509445
where:
bonds (distance) C4'-P energy: -77.799
bonds (distance) P-C4' energy: -75.518
flat angles C4'-P-C4' energy: -62.938
flat angles P-C4'-P energy: -49.315
tors. eta vs tors. theta energy: -61.939
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 346
Temperature: 1.100000
Total energy: -666.979515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.979515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.174128 (E_RNA)
where:
Base-Base interactions energy: -372.451
where: short stacking energy: -190.525
Base-Backbone interact. energy: -1.537
local terms energy: -293.186057
where:
bonds (distance) C4'-P energy: -62.612
bonds (distance) P-C4' energy: -66.445
flat angles C4'-P-C4' energy: -62.680
flat angles P-C4'-P energy: -49.865
tors. eta vs tors. theta energy: -51.584
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 346
Temperature: 1.150000
Total energy: -557.031722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.031722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.294709 (E_RNA)
where:
Base-Base interactions energy: -308.857
where: short stacking energy: -144.407
Base-Backbone interact. energy: -0.659
local terms energy: -247.778262
where:
bonds (distance) C4'-P energy: -62.650
bonds (distance) P-C4' energy: -57.672
flat angles C4'-P-C4' energy: -65.676
flat angles P-C4'-P energy: -39.687
tors. eta vs tors. theta energy: -22.093
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 346
Temperature: 1.200000
Total energy: -547.442549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.442549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.811048 (E_RNA)
where:
Base-Base interactions energy: -327.243
where: short stacking energy: -185.205
Base-Backbone interact. energy: -0.678
local terms energy: -219.889501
where:
bonds (distance) C4'-P energy: -47.061
bonds (distance) P-C4' energy: -57.440
flat angles C4'-P-C4' energy: -44.161
flat angles P-C4'-P energy: -35.243
tors. eta vs tors. theta energy: -35.984
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 346
Temperature: 1.250000
Total energy: -487.237097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.237097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.530155 (E_RNA)
where:
Base-Base interactions energy: -260.424
where: short stacking energy: -126.305
Base-Backbone interact. energy: -1.636
local terms energy: -225.469725
where:
bonds (distance) C4'-P energy: -57.752
bonds (distance) P-C4' energy: -52.369
flat angles C4'-P-C4' energy: -54.245
flat angles P-C4'-P energy: -43.065
tors. eta vs tors. theta energy: -18.038
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 346
Temperature: 1.300000
Total energy: -473.967457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.967457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.205802 (E_RNA)
where:
Base-Base interactions energy: -254.412
where: short stacking energy: -129.820
Base-Backbone interact. energy: 0.122
local terms energy: -219.915402
where:
bonds (distance) C4'-P energy: -51.248
bonds (distance) P-C4' energy: -59.360
flat angles C4'-P-C4' energy: -66.302
flat angles P-C4'-P energy: -33.426
tors. eta vs tors. theta energy: -9.580
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -419.272202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.272202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.031734 (E_RNA)
where:
Base-Base interactions energy: -237.619
where: short stacking energy: -112.544
Base-Backbone interact. energy: -0.572
local terms energy: -181.839816
where:
bonds (distance) C4'-P energy: -47.919
bonds (distance) P-C4' energy: -60.170
flat angles C4'-P-C4' energy: -44.828
flat angles P-C4'-P energy: -21.339
tors. eta vs tors. theta energy: -7.584
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -1054.656712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.656712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.657069 (E_RNA)
where:
Base-Base interactions energy: -687.893
where: short stacking energy: -305.891
Base-Backbone interact. energy: -1.515
local terms energy: -365.248865
where:
bonds (distance) C4'-P energy: -65.283
bonds (distance) P-C4' energy: -70.472
flat angles C4'-P-C4' energy: -82.922
flat angles P-C4'-P energy: -50.459
tors. eta vs tors. theta energy: -96.112
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 347
Temperature: 0.950000
Total energy: -1032.414067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.414067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.512197 (E_RNA)
where:
Base-Base interactions energy: -675.033
where: short stacking energy: -320.721
Base-Backbone interact. energy: 1.731
local terms energy: -359.210791
where:
bonds (distance) C4'-P energy: -71.096
bonds (distance) P-C4' energy: -66.732
flat angles C4'-P-C4' energy: -74.797
flat angles P-C4'-P energy: -45.575
tors. eta vs tors. theta energy: -101.011
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 347
Temperature: 1.000000
Total energy: -926.234828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.234828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.298437 (E_RNA)
where:
Base-Base interactions energy: -591.671
where: short stacking energy: -285.381
Base-Backbone interact. energy: -2.289
local terms energy: -332.337970
where:
bonds (distance) C4'-P energy: -62.045
bonds (distance) P-C4' energy: -68.884
flat angles C4'-P-C4' energy: -76.957
flat angles P-C4'-P energy: -39.832
tors. eta vs tors. theta energy: -84.620
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 347
Temperature: 1.050000
Total energy: -807.481363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.481363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.673035 (E_RNA)
where:
Base-Base interactions energy: -487.174
where: short stacking energy: -221.886
Base-Backbone interact. energy: -2.736
local terms energy: -317.763061
where:
bonds (distance) C4'-P energy: -70.071
bonds (distance) P-C4' energy: -67.025
flat angles C4'-P-C4' energy: -68.529
flat angles P-C4'-P energy: -51.317
tors. eta vs tors. theta energy: -60.821
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 347
Temperature: 1.100000
Total energy: -666.389446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.389446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.670382 (E_RNA)
where:
Base-Base interactions energy: -387.398
where: short stacking energy: -168.129
Base-Backbone interact. energy: -0.770
local terms energy: -278.502410
where:
bonds (distance) C4'-P energy: -60.948
bonds (distance) P-C4' energy: -63.525
flat angles C4'-P-C4' energy: -68.713
flat angles P-C4'-P energy: -46.264
tors. eta vs tors. theta energy: -39.053
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 347
Temperature: 1.150000
Total energy: -562.343973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.343973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.472438 (E_RNA)
where:
Base-Base interactions energy: -320.742
where: short stacking energy: -161.887
Base-Backbone interact. energy: 0.291
local terms energy: -242.021482
where:
bonds (distance) C4'-P energy: -52.900
bonds (distance) P-C4' energy: -66.910
flat angles C4'-P-C4' energy: -48.514
flat angles P-C4'-P energy: -40.014
tors. eta vs tors. theta energy: -33.683
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 347
Temperature: 1.200000
Total energy: -528.261252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.261252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.885933 (E_RNA)
where:
Base-Base interactions energy: -297.350
where: short stacking energy: -153.247
Base-Backbone interact. energy: -1.601
local terms energy: -229.935219
where:
bonds (distance) C4'-P energy: -45.288
bonds (distance) P-C4' energy: -61.563
flat angles C4'-P-C4' energy: -55.447
flat angles P-C4'-P energy: -42.350
tors. eta vs tors. theta energy: -25.288
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 347
Temperature: 1.250000
Total energy: -494.858054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.858054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.336154 (E_RNA)
where:
Base-Base interactions energy: -284.089
where: short stacking energy: -141.153
Base-Backbone interact. energy: 0.267
local terms energy: -211.513884
where:
bonds (distance) C4'-P energy: -44.976
bonds (distance) P-C4' energy: -65.887
flat angles C4'-P-C4' energy: -41.777
flat angles P-C4'-P energy: -40.759
tors. eta vs tors. theta energy: -18.114
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 347
Temperature: 1.300000
Total energy: -449.455542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.455542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.595437 (E_RNA)
where:
Base-Base interactions energy: -239.106
where: short stacking energy: -126.124
Base-Backbone interact. energy: -0.056
local terms energy: -210.433509
where:
bonds (distance) C4'-P energy: -48.470
bonds (distance) P-C4' energy: -70.667
flat angles C4'-P-C4' energy: -50.300
flat angles P-C4'-P energy: -32.870
tors. eta vs tors. theta energy: -8.127
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -432.388123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.388123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.766996 (E_RNA)
where:
Base-Base interactions energy: -232.673
where: short stacking energy: -125.532
Base-Backbone interact. energy: 0.941
local terms energy: -203.035176
where:
bonds (distance) C4'-P energy: -55.609
bonds (distance) P-C4' energy: -46.304
flat angles C4'-P-C4' energy: -52.560
flat angles P-C4'-P energy: -22.233
tors. eta vs tors. theta energy: -26.329
Dist. restrs. and SS energy: 2.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -1033.512725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.512725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.073221 (E_RNA)
where:
Base-Base interactions energy: -679.089
where: short stacking energy: -282.061
Base-Backbone interact. energy: 1.183
local terms energy: -356.167371
where:
bonds (distance) C4'-P energy: -65.938
bonds (distance) P-C4' energy: -64.803
flat angles C4'-P-C4' energy: -80.614
flat angles P-C4'-P energy: -49.849
tors. eta vs tors. theta energy: -94.964
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 348
Temperature: 0.950000
Total energy: -981.753208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.753208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.837429 (E_RNA)
where:
Base-Base interactions energy: -623.274
where: short stacking energy: -308.923
Base-Backbone interact. energy: -2.534
local terms energy: -356.028740
where:
bonds (distance) C4'-P energy: -71.205
bonds (distance) P-C4' energy: -65.239
flat angles C4'-P-C4' energy: -72.934
flat angles P-C4'-P energy: -49.377
tors. eta vs tors. theta energy: -97.273
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 348
Temperature: 1.000000
Total energy: -929.511549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.511549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.622054 (E_RNA)
where:
Base-Base interactions energy: -610.209
where: short stacking energy: -281.506
Base-Backbone interact. energy: -0.111
local terms energy: -319.302043
where:
bonds (distance) C4'-P energy: -61.965
bonds (distance) P-C4' energy: -74.439
flat angles C4'-P-C4' energy: -66.622
flat angles P-C4'-P energy: -37.697
tors. eta vs tors. theta energy: -78.578
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 348
Temperature: 1.050000
Total energy: -798.926824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.926824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.961633 (E_RNA)
where:
Base-Base interactions energy: -493.916
where: short stacking energy: -244.891
Base-Backbone interact. energy: 0.826
local terms energy: -305.871243
where:
bonds (distance) C4'-P energy: -63.811
bonds (distance) P-C4' energy: -61.448
flat angles C4'-P-C4' energy: -70.993
flat angles P-C4'-P energy: -44.997
tors. eta vs tors. theta energy: -64.622
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 348
Temperature: 1.100000
Total energy: -657.617468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.617468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.909301 (E_RNA)
where:
Base-Base interactions energy: -382.109
where: short stacking energy: -182.009
Base-Backbone interact. energy: -1.547
local terms energy: -274.253135
where:
bonds (distance) C4'-P energy: -65.477
bonds (distance) P-C4' energy: -67.657
flat angles C4'-P-C4' energy: -61.221
flat angles P-C4'-P energy: -47.720
tors. eta vs tors. theta energy: -32.179
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 348
Temperature: 1.150000
Total energy: -534.708370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.708370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.207993 (E_RNA)
where:
Base-Base interactions energy: -319.929
where: short stacking energy: -141.501
Base-Backbone interact. energy: 0.898
local terms energy: -216.176558
where:
bonds (distance) C4'-P energy: -53.888
bonds (distance) P-C4' energy: -74.554
flat angles C4'-P-C4' energy: -53.367
flat angles P-C4'-P energy: -22.848
tors. eta vs tors. theta energy: -11.520
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 348
Temperature: 1.200000
Total energy: -538.334681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.334681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.528593 (E_RNA)
where:
Base-Base interactions energy: -293.539
where: short stacking energy: -145.573
Base-Backbone interact. energy: -0.512
local terms energy: -244.478298
where:
bonds (distance) C4'-P energy: -55.021
bonds (distance) P-C4' energy: -55.463
flat angles C4'-P-C4' energy: -65.721
flat angles P-C4'-P energy: -38.865
tors. eta vs tors. theta energy: -29.408
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 348
Temperature: 1.250000
Total energy: -472.851138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.851138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.209925 (E_RNA)
where:
Base-Base interactions energy: -250.764
where: short stacking energy: -120.863
Base-Backbone interact. energy: -0.957
local terms energy: -221.489452
where:
bonds (distance) C4'-P energy: -55.655
bonds (distance) P-C4' energy: -72.506
flat angles C4'-P-C4' energy: -60.021
flat angles P-C4'-P energy: -29.865
tors. eta vs tors. theta energy: -3.443
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 348
Temperature: 1.300000
Total energy: -470.195896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.195896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.924274 (E_RNA)
where:
Base-Base interactions energy: -234.983
where: short stacking energy: -96.643
Base-Backbone interact. energy: 2.255
local terms energy: -238.196352
where:
bonds (distance) C4'-P energy: -64.559
bonds (distance) P-C4' energy: -65.262
flat angles C4'-P-C4' energy: -62.904
flat angles P-C4'-P energy: -30.889
tors. eta vs tors. theta energy: -14.583
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -433.321992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.321992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.209764 (E_RNA)
where:
Base-Base interactions energy: -221.993
where: short stacking energy: -114.247
Base-Backbone interact. energy: 0.968
local terms energy: -213.184696
where:
bonds (distance) C4'-P energy: -63.099
bonds (distance) P-C4' energy: -55.358
flat angles C4'-P-C4' energy: -47.883
flat angles P-C4'-P energy: -37.526
tors. eta vs tors. theta energy: -9.319
Dist. restrs. and SS energy: 0.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -1070.029300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.029300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.107208 (E_RNA)
where:
Base-Base interactions energy: -717.988
where: short stacking energy: -314.926
Base-Backbone interact. energy: -0.140
local terms energy: -351.979320
where:
bonds (distance) C4'-P energy: -66.482
bonds (distance) P-C4' energy: -65.785
flat angles C4'-P-C4' energy: -76.233
flat angles P-C4'-P energy: -49.765
tors. eta vs tors. theta energy: -93.714
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 349
Temperature: 0.950000
Total energy: -983.836961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.836961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.077835 (E_RNA)
where:
Base-Base interactions energy: -638.107
where: short stacking energy: -307.895
Base-Backbone interact. energy: -0.939
local terms energy: -345.032676
where:
bonds (distance) C4'-P energy: -71.692
bonds (distance) P-C4' energy: -57.600
flat angles C4'-P-C4' energy: -67.872
flat angles P-C4'-P energy: -50.766
tors. eta vs tors. theta energy: -97.103
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 349
Temperature: 1.000000
Total energy: -926.711395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.711395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.955079 (E_RNA)
where:
Base-Base interactions energy: -590.264
where: short stacking energy: -267.302
Base-Backbone interact. energy: -1.304
local terms energy: -335.387461
where:
bonds (distance) C4'-P energy: -66.336
bonds (distance) P-C4' energy: -61.045
flat angles C4'-P-C4' energy: -75.985
flat angles P-C4'-P energy: -44.792
tors. eta vs tors. theta energy: -87.230
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 349
Temperature: 1.050000
Total energy: -833.147591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.147591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.232537 (E_RNA)
where:
Base-Base interactions energy: -519.759
where: short stacking energy: -234.249
Base-Backbone interact. energy: -0.702
local terms energy: -312.771307
where:
bonds (distance) C4'-P energy: -59.684
bonds (distance) P-C4' energy: -71.471
flat angles C4'-P-C4' energy: -78.461
flat angles P-C4'-P energy: -37.983
tors. eta vs tors. theta energy: -65.172
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 349
Temperature: 1.100000
Total energy: -678.561826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.561826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.863768 (E_RNA)
where:
Base-Base interactions energy: -406.393
where: short stacking energy: -215.474
Base-Backbone interact. energy: -1.866
local terms energy: -270.605509
where:
bonds (distance) C4'-P energy: -59.299
bonds (distance) P-C4' energy: -65.708
flat angles C4'-P-C4' energy: -50.410
flat angles P-C4'-P energy: -43.884
tors. eta vs tors. theta energy: -51.304
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 349
Temperature: 1.150000
Total energy: -565.396053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.396053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.599694 (E_RNA)
where:
Base-Base interactions energy: -326.286
where: short stacking energy: -164.947
Base-Backbone interact. energy: 0.065
local terms energy: -239.378493
where:
bonds (distance) C4'-P energy: -61.130
bonds (distance) P-C4' energy: -65.332
flat angles C4'-P-C4' energy: -49.057
flat angles P-C4'-P energy: -42.418
tors. eta vs tors. theta energy: -21.441
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 349
Temperature: 1.200000
Total energy: -558.828548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.828548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.369109 (E_RNA)
where:
Base-Base interactions energy: -323.852
where: short stacking energy: -146.197
Base-Backbone interact. energy: 2.706
local terms energy: -238.222815
where:
bonds (distance) C4'-P energy: -61.595
bonds (distance) P-C4' energy: -51.509
flat angles C4'-P-C4' energy: -66.456
flat angles P-C4'-P energy: -30.330
tors. eta vs tors. theta energy: -28.332
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 349
Temperature: 1.250000
Total energy: -465.827888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.827888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.902545 (E_RNA)
where:
Base-Base interactions energy: -263.715
where: short stacking energy: -123.850
Base-Backbone interact. energy: -1.635
local terms energy: -200.552633
where:
bonds (distance) C4'-P energy: -55.590
bonds (distance) P-C4' energy: -53.396
flat angles C4'-P-C4' energy: -41.977
flat angles P-C4'-P energy: -39.366
tors. eta vs tors. theta energy: -10.223
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 349
Temperature: 1.300000
Total energy: -437.889296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.889296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.917571 (E_RNA)
where:
Base-Base interactions energy: -227.025
where: short stacking energy: -95.769
Base-Backbone interact. energy: 1.095
local terms energy: -211.987654
where:
bonds (distance) C4'-P energy: -45.200
bonds (distance) P-C4' energy: -53.447
flat angles C4'-P-C4' energy: -65.199
flat angles P-C4'-P energy: -36.056
tors. eta vs tors. theta energy: -12.085
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -450.111888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.111888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.692906 (E_RNA)
where:
Base-Base interactions energy: -244.221
where: short stacking energy: -134.812
Base-Backbone interact. energy: -1.015
local terms energy: -205.456114
where:
bonds (distance) C4'-P energy: -47.197
bonds (distance) P-C4' energy: -55.046
flat angles C4'-P-C4' energy: -56.138
flat angles P-C4'-P energy: -33.763
tors. eta vs tors. theta energy: -13.312
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -1070.355466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.355466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.577506 (E_RNA)
where:
Base-Base interactions energy: -719.517
where: short stacking energy: -303.746
Base-Backbone interact. energy: -0.838
local terms energy: -350.222402
where:
bonds (distance) C4'-P energy: -66.479
bonds (distance) P-C4' energy: -71.436
flat angles C4'-P-C4' energy: -73.186
flat angles P-C4'-P energy: -43.029
tors. eta vs tors. theta energy: -96.093
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 350
Temperature: 0.950000
Total energy: -951.254936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.254936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.346859 (E_RNA)
where:
Base-Base interactions energy: -614.047
where: short stacking energy: -281.231
Base-Backbone interact. energy: -0.743
local terms energy: -336.556638
where:
bonds (distance) C4'-P energy: -72.183
bonds (distance) P-C4' energy: -63.493
flat angles C4'-P-C4' energy: -76.516
flat angles P-C4'-P energy: -40.788
tors. eta vs tors. theta energy: -83.577
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 350
Temperature: 1.000000
Total energy: -921.252970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.252970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.453601 (E_RNA)
where:
Base-Base interactions energy: -581.046
where: short stacking energy: -276.066
Base-Backbone interact. energy: -1.808
local terms energy: -338.599101
where:
bonds (distance) C4'-P energy: -71.648
bonds (distance) P-C4' energy: -78.906
flat angles C4'-P-C4' energy: -63.459
flat angles P-C4'-P energy: -41.061
tors. eta vs tors. theta energy: -83.525
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 350
Temperature: 1.050000
Total energy: -796.273772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.273772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.291601 (E_RNA)
where:
Base-Base interactions energy: -501.324
where: short stacking energy: -227.764
Base-Backbone interact. energy: -1.090
local terms energy: -293.877863
where:
bonds (distance) C4'-P energy: -58.410
bonds (distance) P-C4' energy: -70.914
flat angles C4'-P-C4' energy: -64.782
flat angles P-C4'-P energy: -43.597
tors. eta vs tors. theta energy: -56.174
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 350
Temperature: 1.100000
Total energy: -661.043701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.043701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.901348 (E_RNA)
where:
Base-Base interactions energy: -384.891
where: short stacking energy: -190.376
Base-Backbone interact. energy: -0.838
local terms energy: -276.172207
where:
bonds (distance) C4'-P energy: -75.794
bonds (distance) P-C4' energy: -64.641
flat angles C4'-P-C4' energy: -60.092
flat angles P-C4'-P energy: -26.558
tors. eta vs tors. theta energy: -49.087
Dist. restrs. and SS energy: 0.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 350
Temperature: 1.150000
Total energy: -552.882453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.882453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.068751 (E_RNA)
where:
Base-Base interactions energy: -286.648
where: short stacking energy: -144.535
Base-Backbone interact. energy: -2.002
local terms energy: -264.418808
where:
bonds (distance) C4'-P energy: -62.447
bonds (distance) P-C4' energy: -64.651
flat angles C4'-P-C4' energy: -60.994
flat angles P-C4'-P energy: -51.213
tors. eta vs tors. theta energy: -25.114
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 350
Temperature: 1.200000
Total energy: -580.592122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.592122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.777105 (E_RNA)
where:
Base-Base interactions energy: -342.779
where: short stacking energy: -155.893
Base-Backbone interact. energy: -1.328
local terms energy: -236.670863
where:
bonds (distance) C4'-P energy: -52.650
bonds (distance) P-C4' energy: -70.929
flat angles C4'-P-C4' energy: -56.686
flat angles P-C4'-P energy: -33.929
tors. eta vs tors. theta energy: -22.477
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 350
Temperature: 1.250000
Total energy: -476.013768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.013768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.443655 (E_RNA)
where:
Base-Base interactions energy: -257.674
where: short stacking energy: -141.473
Base-Backbone interact. energy: -2.549
local terms energy: -216.220370
where:
bonds (distance) C4'-P energy: -58.836
bonds (distance) P-C4' energy: -65.499
flat angles C4'-P-C4' energy: -45.746
flat angles P-C4'-P energy: -32.716
tors. eta vs tors. theta energy: -13.423
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 350
Temperature: 1.300000
Total energy: -445.932653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.932653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.372247 (E_RNA)
where:
Base-Base interactions energy: -235.732
where: short stacking energy: -120.686
Base-Backbone interact. energy: -0.294
local terms energy: -210.346839
where:
bonds (distance) C4'-P energy: -56.446
bonds (distance) P-C4' energy: -58.151
flat angles C4'-P-C4' energy: -56.555
flat angles P-C4'-P energy: -30.199
tors. eta vs tors. theta energy: -8.996
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -449.475500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.475500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.371647 (E_RNA)
where:
Base-Base interactions energy: -252.988
where: short stacking energy: -117.326
Base-Backbone interact. energy: -0.043
local terms energy: -197.340418
where:
bonds (distance) C4'-P energy: -54.989
bonds (distance) P-C4' energy: -55.836
flat angles C4'-P-C4' energy: -47.646
flat angles P-C4'-P energy: -32.159
tors. eta vs tors. theta energy: -6.710
Dist. restrs. and SS energy: 0.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -1052.567495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.567495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.602353 (E_RNA)
where:
Base-Base interactions energy: -695.493
where: short stacking energy: -297.725
Base-Backbone interact. energy: -0.850
local terms energy: -356.258868
where:
bonds (distance) C4'-P energy: -71.685
bonds (distance) P-C4' energy: -69.476
flat angles C4'-P-C4' energy: -73.925
flat angles P-C4'-P energy: -47.495
tors. eta vs tors. theta energy: -93.678
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 351
Temperature: 0.950000
Total energy: -995.534490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.534490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.623441 (E_RNA)
where:
Base-Base interactions energy: -633.122
where: short stacking energy: -314.100
Base-Backbone interact. energy: -1.651
local terms energy: -360.850145
where:
bonds (distance) C4'-P energy: -66.868
bonds (distance) P-C4' energy: -71.257
flat angles C4'-P-C4' energy: -79.875
flat angles P-C4'-P energy: -48.827
tors. eta vs tors. theta energy: -94.022
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 351
Temperature: 1.000000
Total energy: -924.407197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.407197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.595624 (E_RNA)
where:
Base-Base interactions energy: -607.528
where: short stacking energy: -286.699
Base-Backbone interact. energy: -1.895
local terms energy: -315.173014
where:
bonds (distance) C4'-P energy: -68.780
bonds (distance) P-C4' energy: -62.845
flat angles C4'-P-C4' energy: -75.484
flat angles P-C4'-P energy: -37.814
tors. eta vs tors. theta energy: -70.251
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 351
Temperature: 1.050000
Total energy: -801.108313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.108313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.610278 (E_RNA)
where:
Base-Base interactions energy: -483.973
where: short stacking energy: -214.221
Base-Backbone interact. energy: -0.974
local terms energy: -316.663351
where:
bonds (distance) C4'-P energy: -69.483
bonds (distance) P-C4' energy: -70.683
flat angles C4'-P-C4' energy: -74.870
flat angles P-C4'-P energy: -39.005
tors. eta vs tors. theta energy: -62.622
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 351
Temperature: 1.100000
Total energy: -642.841089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.841089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.046256 (E_RNA)
where:
Base-Base interactions energy: -378.696
where: short stacking energy: -170.710
Base-Backbone interact. energy: -3.479
local terms energy: -260.871536
where:
bonds (distance) C4'-P energy: -71.774
bonds (distance) P-C4' energy: -64.259
flat angles C4'-P-C4' energy: -65.844
flat angles P-C4'-P energy: -30.841
tors. eta vs tors. theta energy: -28.154
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 351
Temperature: 1.150000
Total energy: -580.463640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.463640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.558726 (E_RNA)
where:
Base-Base interactions energy: -339.968
where: short stacking energy: -161.973
Base-Backbone interact. energy: -0.112
local terms energy: -240.479162
where:
bonds (distance) C4'-P energy: -58.059
bonds (distance) P-C4' energy: -55.694
flat angles C4'-P-C4' energy: -72.541
flat angles P-C4'-P energy: -25.372
tors. eta vs tors. theta energy: -28.813
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 351
Temperature: 1.200000
Total energy: -539.552964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.552964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.816093 (E_RNA)
where:
Base-Base interactions energy: -287.188
where: short stacking energy: -160.202
Base-Backbone interact. energy: -1.354
local terms energy: -251.274320
where:
bonds (distance) C4'-P energy: -70.139
bonds (distance) P-C4' energy: -56.182
flat angles C4'-P-C4' energy: -52.542
flat angles P-C4'-P energy: -46.632
tors. eta vs tors. theta energy: -25.778
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 351
Temperature: 1.250000
Total energy: -470.665470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.665470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.296581 (E_RNA)
where:
Base-Base interactions energy: -259.585
where: short stacking energy: -138.443
Base-Backbone interact. energy: -0.315
local terms energy: -211.397345
where:
bonds (distance) C4'-P energy: -57.716
bonds (distance) P-C4' energy: -38.567
flat angles C4'-P-C4' energy: -62.896
flat angles P-C4'-P energy: -34.622
tors. eta vs tors. theta energy: -17.597
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 351
Temperature: 1.300000
Total energy: -466.796580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.796580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.968379 (E_RNA)
where:
Base-Base interactions energy: -236.914
where: short stacking energy: -125.836
Base-Backbone interact. energy: -3.597
local terms energy: -227.457135
where:
bonds (distance) C4'-P energy: -54.299
bonds (distance) P-C4' energy: -58.993
flat angles C4'-P-C4' energy: -58.681
flat angles P-C4'-P energy: -29.877
tors. eta vs tors. theta energy: -25.607
Dist. restrs. and SS energy: 1.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -424.773403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.773403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.227620 (E_RNA)
where:
Base-Base interactions energy: -209.845
where: short stacking energy: -106.018
Base-Backbone interact. energy: -0.440
local terms energy: -214.942753
where:
bonds (distance) C4'-P energy: -56.812
bonds (distance) P-C4' energy: -67.670
flat angles C4'-P-C4' energy: -48.145
flat angles P-C4'-P energy: -27.677
tors. eta vs tors. theta energy: -14.639
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -1042.966144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.966144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.381443 (E_RNA)
where:
Base-Base interactions energy: -688.011
where: short stacking energy: -299.636
Base-Backbone interact. energy: -1.488
local terms energy: -353.882664
where:
bonds (distance) C4'-P energy: -74.787
bonds (distance) P-C4' energy: -70.596
flat angles C4'-P-C4' energy: -76.114
flat angles P-C4'-P energy: -49.808
tors. eta vs tors. theta energy: -82.578
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 352
Temperature: 0.950000
Total energy: -984.148318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.148318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.045984 (E_RNA)
where:
Base-Base interactions energy: -644.423
where: short stacking energy: -286.539
Base-Backbone interact. energy: 0.431
local terms energy: -341.053999
where:
bonds (distance) C4'-P energy: -68.971
bonds (distance) P-C4' energy: -65.347
flat angles C4'-P-C4' energy: -72.691
flat angles P-C4'-P energy: -44.118
tors. eta vs tors. theta energy: -89.926
Dist. restrs. and SS energy: 0.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 352
Temperature: 1.000000
Total energy: -935.719441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.719441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.886401 (E_RNA)
where:
Base-Base interactions energy: -618.498
where: short stacking energy: -277.005
Base-Backbone interact. energy: 0.093
local terms energy: -317.481343
where:
bonds (distance) C4'-P energy: -56.292
bonds (distance) P-C4' energy: -69.030
flat angles C4'-P-C4' energy: -73.358
flat angles P-C4'-P energy: -39.454
tors. eta vs tors. theta energy: -79.347
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 352
Temperature: 1.050000
Total energy: -809.664705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.664705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.310153 (E_RNA)
where:
Base-Base interactions energy: -508.560
where: short stacking energy: -237.052
Base-Backbone interact. energy: -0.972
local terms energy: -300.778393
where:
bonds (distance) C4'-P energy: -63.094
bonds (distance) P-C4' energy: -65.731
flat angles C4'-P-C4' energy: -66.989
flat angles P-C4'-P energy: -34.234
tors. eta vs tors. theta energy: -70.730
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 352
Temperature: 1.100000
Total energy: -667.636389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.636389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.933336 (E_RNA)
where:
Base-Base interactions energy: -402.540
where: short stacking energy: -200.995
Base-Backbone interact. energy: 1.040
local terms energy: -266.432492
where:
bonds (distance) C4'-P energy: -69.084
bonds (distance) P-C4' energy: -50.132
flat angles C4'-P-C4' energy: -65.506
flat angles P-C4'-P energy: -29.083
tors. eta vs tors. theta energy: -52.629
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 352
Temperature: 1.150000
Total energy: -534.461806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.461806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.650755 (E_RNA)
where:
Base-Base interactions energy: -291.712
where: short stacking energy: -146.886
Base-Backbone interact. energy: -1.695
local terms energy: -241.243389
where:
bonds (distance) C4'-P energy: -60.678
bonds (distance) P-C4' energy: -75.390
flat angles C4'-P-C4' energy: -49.947
flat angles P-C4'-P energy: -28.414
tors. eta vs tors. theta energy: -26.815
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 352
Temperature: 1.200000
Total energy: -512.436095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.436095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.796539 (E_RNA)
where:
Base-Base interactions energy: -288.788
where: short stacking energy: -140.667
Base-Backbone interact. energy: -0.641
local terms energy: -223.367161
where:
bonds (distance) C4'-P energy: -65.001
bonds (distance) P-C4' energy: -60.675
flat angles C4'-P-C4' energy: -56.103
flat angles P-C4'-P energy: -30.946
tors. eta vs tors. theta energy: -10.642
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 352
Temperature: 1.250000
Total energy: -484.121092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.121092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.352557 (E_RNA)
where:
Base-Base interactions energy: -245.542
where: short stacking energy: -132.743
Base-Backbone interact. energy: -1.276
local terms energy: -237.535100
where:
bonds (distance) C4'-P energy: -63.593
bonds (distance) P-C4' energy: -69.803
flat angles C4'-P-C4' energy: -60.204
flat angles P-C4'-P energy: -37.837
tors. eta vs tors. theta energy: -6.099
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 352
Temperature: 1.300000
Total energy: -476.055818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.055818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.314930 (E_RNA)
where:
Base-Base interactions energy: -244.138
where: short stacking energy: -126.228
Base-Backbone interact. energy: -1.761
local terms energy: -230.415039
where:
bonds (distance) C4'-P energy: -58.321
bonds (distance) P-C4' energy: -70.205
flat angles C4'-P-C4' energy: -52.155
flat angles P-C4'-P energy: -33.738
tors. eta vs tors. theta energy: -15.996
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -442.100766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.100766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.220580 (E_RNA)
where:
Base-Base interactions energy: -235.541
where: short stacking energy: -114.186
Base-Backbone interact. energy: -0.932
local terms energy: -205.747545
where:
bonds (distance) C4'-P energy: -51.973
bonds (distance) P-C4' energy: -54.292
flat angles C4'-P-C4' energy: -53.302
flat angles P-C4'-P energy: -37.127
tors. eta vs tors. theta energy: -9.053
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -1039.545671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.545671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.655866 (E_RNA)
where:
Base-Base interactions energy: -689.634
where: short stacking energy: -299.169
Base-Backbone interact. energy: -1.392
local terms energy: -348.629992
where:
bonds (distance) C4'-P energy: -68.032
bonds (distance) P-C4' energy: -66.874
flat angles C4'-P-C4' energy: -71.349
flat angles P-C4'-P energy: -49.305
tors. eta vs tors. theta energy: -93.071
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 353
Temperature: 0.950000
Total energy: -1004.570596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.570596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.017209 (E_RNA)
where:
Base-Base interactions energy: -642.794
where: short stacking energy: -314.627
Base-Backbone interact. energy: -0.622
local terms energy: -361.601606
where:
bonds (distance) C4'-P energy: -70.594
bonds (distance) P-C4' energy: -73.748
flat angles C4'-P-C4' energy: -68.827
flat angles P-C4'-P energy: -51.206
tors. eta vs tors. theta energy: -97.227
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 353
Temperature: 1.000000
Total energy: -951.243576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.243576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.370759 (E_RNA)
where:
Base-Base interactions energy: -607.123
where: short stacking energy: -260.616
Base-Backbone interact. energy: -0.228
local terms energy: -344.019272
where:
bonds (distance) C4'-P energy: -65.218
bonds (distance) P-C4' energy: -75.452
flat angles C4'-P-C4' energy: -71.242
flat angles P-C4'-P energy: -49.171
tors. eta vs tors. theta energy: -82.935
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 353
Temperature: 1.050000
Total energy: -822.118646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.118646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.674059 (E_RNA)
where:
Base-Base interactions energy: -492.853
where: short stacking energy: -232.839
Base-Backbone interact. energy: -1.045
local terms energy: -328.776365
where:
bonds (distance) C4'-P energy: -53.298
bonds (distance) P-C4' energy: -73.308
flat angles C4'-P-C4' energy: -75.721
flat angles P-C4'-P energy: -57.436
tors. eta vs tors. theta energy: -69.014
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 353
Temperature: 1.100000
Total energy: -688.821351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.821351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.912524 (E_RNA)
where:
Base-Base interactions energy: -419.181
where: short stacking energy: -215.179
Base-Backbone interact. energy: -1.165
local terms energy: -268.567373
where:
bonds (distance) C4'-P energy: -62.828
bonds (distance) P-C4' energy: -59.956
flat angles C4'-P-C4' energy: -58.469
flat angles P-C4'-P energy: -35.984
tors. eta vs tors. theta energy: -51.331
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 353
Temperature: 1.150000
Total energy: -551.789859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.789859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.895351 (E_RNA)
where:
Base-Base interactions energy: -309.427
where: short stacking energy: -152.633
Base-Backbone interact. energy: -0.299
local terms energy: -242.169779
where:
bonds (distance) C4'-P energy: -53.484
bonds (distance) P-C4' energy: -67.672
flat angles C4'-P-C4' energy: -59.671
flat angles P-C4'-P energy: -41.754
tors. eta vs tors. theta energy: -19.589
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 353
Temperature: 1.200000
Total energy: -540.351736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.351736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.570095 (E_RNA)
where:
Base-Base interactions energy: -303.164
where: short stacking energy: -149.145
Base-Backbone interact. energy: 1.970
local terms energy: -239.375900
where:
bonds (distance) C4'-P energy: -51.235
bonds (distance) P-C4' energy: -62.349
flat angles C4'-P-C4' energy: -56.399
flat angles P-C4'-P energy: -33.293
tors. eta vs tors. theta energy: -36.100
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 353
Temperature: 1.250000
Total energy: -520.897014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.897014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.960470 (E_RNA)
where:
Base-Base interactions energy: -278.891
where: short stacking energy: -132.108
Base-Backbone interact. energy: -0.320
local terms energy: -241.749633
where:
bonds (distance) C4'-P energy: -58.779
bonds (distance) P-C4' energy: -56.012
flat angles C4'-P-C4' energy: -67.449
flat angles P-C4'-P energy: -32.448
tors. eta vs tors. theta energy: -27.061
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 353
Temperature: 1.300000
Total energy: -469.615725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.615725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.094626 (E_RNA)
where:
Base-Base interactions energy: -252.866
where: short stacking energy: -123.830
Base-Backbone interact. energy: -1.495
local terms energy: -215.733859
where:
bonds (distance) C4'-P energy: -56.298
bonds (distance) P-C4' energy: -59.398
flat angles C4'-P-C4' energy: -54.370
flat angles P-C4'-P energy: -39.460
tors. eta vs tors. theta energy: -6.207
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -436.595034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.595034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.219447 (E_RNA)
where:
Base-Base interactions energy: -253.470
where: short stacking energy: -122.916
Base-Backbone interact. energy: -1.436
local terms energy: -182.314133
where:
bonds (distance) C4'-P energy: -59.433
bonds (distance) P-C4' energy: -57.287
flat angles C4'-P-C4' energy: -45.231
flat angles P-C4'-P energy: -13.418
tors. eta vs tors. theta energy: -6.946
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -1032.480823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.480823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.734378 (E_RNA)
where:
Base-Base interactions energy: -684.221
where: short stacking energy: -320.203
Base-Backbone interact. energy: -1.656
local terms energy: -346.857539
where:
bonds (distance) C4'-P energy: -60.026
bonds (distance) P-C4' energy: -80.232
flat angles C4'-P-C4' energy: -71.372
flat angles P-C4'-P energy: -41.413
tors. eta vs tors. theta energy: -93.815
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 354
Temperature: 0.950000
Total energy: -1023.446893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.446893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.692357 (E_RNA)
where:
Base-Base interactions energy: -674.645
where: short stacking energy: -293.014
Base-Backbone interact. energy: -1.582
local terms energy: -347.465327
where:
bonds (distance) C4'-P energy: -66.627
bonds (distance) P-C4' energy: -73.679
flat angles C4'-P-C4' energy: -70.488
flat angles P-C4'-P energy: -41.095
tors. eta vs tors. theta energy: -95.577
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 354
Temperature: 1.000000
Total energy: -854.126796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.126796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.265733 (E_RNA)
where:
Base-Base interactions energy: -546.941
where: short stacking energy: -260.088
Base-Backbone interact. energy: 1.788
local terms energy: -309.112668
where:
bonds (distance) C4'-P energy: -60.267
bonds (distance) P-C4' energy: -56.005
flat angles C4'-P-C4' energy: -66.825
flat angles P-C4'-P energy: -50.517
tors. eta vs tors. theta energy: -75.499
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 354
Temperature: 1.050000
Total energy: -901.147083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.147083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.318796 (E_RNA)
where:
Base-Base interactions energy: -563.903
where: short stacking energy: -241.605
Base-Backbone interact. energy: -0.505
local terms energy: -336.910922
where:
bonds (distance) C4'-P energy: -65.268
bonds (distance) P-C4' energy: -75.568
flat angles C4'-P-C4' energy: -71.407
flat angles P-C4'-P energy: -53.858
tors. eta vs tors. theta energy: -70.809
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 354
Temperature: 1.100000
Total energy: -634.903008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.903008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.330337 (E_RNA)
where:
Base-Base interactions energy: -356.838
where: short stacking energy: -177.633
Base-Backbone interact. energy: -0.589
local terms energy: -277.903414
where:
bonds (distance) C4'-P energy: -60.556
bonds (distance) P-C4' energy: -60.956
flat angles C4'-P-C4' energy: -65.318
flat angles P-C4'-P energy: -45.178
tors. eta vs tors. theta energy: -45.895
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 354
Temperature: 1.150000
Total energy: -526.627314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.627314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.786698 (E_RNA)
where:
Base-Base interactions energy: -287.380
where: short stacking energy: -140.612
Base-Backbone interact. energy: -0.848
local terms energy: -238.558143
where:
bonds (distance) C4'-P energy: -57.555
bonds (distance) P-C4' energy: -68.218
flat angles C4'-P-C4' energy: -68.921
flat angles P-C4'-P energy: -31.077
tors. eta vs tors. theta energy: -12.786
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 354
Temperature: 1.200000
Total energy: -543.598547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.598547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.029998 (E_RNA)
where:
Base-Base interactions energy: -283.865
where: short stacking energy: -141.556
Base-Backbone interact. energy: 3.141
local terms energy: -263.306778
where:
bonds (distance) C4'-P energy: -65.343
bonds (distance) P-C4' energy: -67.069
flat angles C4'-P-C4' energy: -64.242
flat angles P-C4'-P energy: -48.800
tors. eta vs tors. theta energy: -17.853
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 354
Temperature: 1.250000
Total energy: -458.945864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.945864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.209495 (E_RNA)
where:
Base-Base interactions energy: -256.915
where: short stacking energy: -107.950
Base-Backbone interact. energy: 3.996
local terms energy: -206.290497
where:
bonds (distance) C4'-P energy: -32.370
bonds (distance) P-C4' energy: -63.984
flat angles C4'-P-C4' energy: -53.124
flat angles P-C4'-P energy: -38.790
tors. eta vs tors. theta energy: -18.023
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 354
Temperature: 1.300000
Total energy: -453.660384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.660384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.848206 (E_RNA)
where:
Base-Base interactions energy: -242.242
where: short stacking energy: -110.961
Base-Backbone interact. energy: -1.820
local terms energy: -209.786222
where:
bonds (distance) C4'-P energy: -63.592
bonds (distance) P-C4' energy: -60.315
flat angles C4'-P-C4' energy: -54.245
flat angles P-C4'-P energy: -23.801
tors. eta vs tors. theta energy: -7.834
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -438.953995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.953995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.143326 (E_RNA)
where:
Base-Base interactions energy: -230.384
where: short stacking energy: -94.228
Base-Backbone interact. energy: -1.466
local terms energy: -207.293790
where:
bonds (distance) C4'-P energy: -62.236
bonds (distance) P-C4' energy: -64.436
flat angles C4'-P-C4' energy: -59.603
flat angles P-C4'-P energy: -26.732
tors. eta vs tors. theta energy: 5.713
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -1031.335992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.335992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.366718 (E_RNA)
where:
Base-Base interactions energy: -671.274
where: short stacking energy: -325.311
Base-Backbone interact. energy: 0.460
local terms energy: -360.553395
where:
bonds (distance) C4'-P energy: -74.500
bonds (distance) P-C4' energy: -67.076
flat angles C4'-P-C4' energy: -77.503
flat angles P-C4'-P energy: -44.970
tors. eta vs tors. theta energy: -96.503
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 355
Temperature: 0.950000
Total energy: -1006.893681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.893681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.247534 (E_RNA)
where:
Base-Base interactions energy: -668.965
where: short stacking energy: -305.011
Base-Backbone interact. energy: -2.351
local terms energy: -335.931680
where:
bonds (distance) C4'-P energy: -63.458
bonds (distance) P-C4' energy: -57.898
flat angles C4'-P-C4' energy: -80.262
flat angles P-C4'-P energy: -50.386
tors. eta vs tors. theta energy: -83.927
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 355
Temperature: 1.000000
Total energy: -871.024303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.024303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.106261 (E_RNA)
where:
Base-Base interactions energy: -547.205
where: short stacking energy: -263.603
Base-Backbone interact. energy: -1.074
local terms energy: -322.826808
where:
bonds (distance) C4'-P energy: -69.462
bonds (distance) P-C4' energy: -66.944
flat angles C4'-P-C4' energy: -65.712
flat angles P-C4'-P energy: -48.680
tors. eta vs tors. theta energy: -72.028
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 355
Temperature: 1.050000
Total energy: -904.842428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.842428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.143064 (E_RNA)
where:
Base-Base interactions energy: -592.887
where: short stacking energy: -269.746
Base-Backbone interact. energy: -2.918
local terms energy: -309.338364
where:
bonds (distance) C4'-P energy: -44.010
bonds (distance) P-C4' energy: -66.069
flat angles C4'-P-C4' energy: -80.516
flat angles P-C4'-P energy: -39.499
tors. eta vs tors. theta energy: -79.245
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 355
Temperature: 1.100000
Total energy: -633.579483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.579483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.650053 (E_RNA)
where:
Base-Base interactions energy: -356.139
where: short stacking energy: -179.611
Base-Backbone interact. energy: -1.099
local terms energy: -276.411862
where:
bonds (distance) C4'-P energy: -72.341
bonds (distance) P-C4' energy: -74.632
flat angles C4'-P-C4' energy: -51.046
flat angles P-C4'-P energy: -41.134
tors. eta vs tors. theta energy: -37.259
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 355
Temperature: 1.150000
Total energy: -545.802266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.802266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.811711 (E_RNA)
where:
Base-Base interactions energy: -294.974
where: short stacking energy: -149.064
Base-Backbone interact. energy: 0.176
local terms energy: -251.013339
where:
bonds (distance) C4'-P energy: -60.912
bonds (distance) P-C4' energy: -60.468
flat angles C4'-P-C4' energy: -62.608
flat angles P-C4'-P energy: -39.228
tors. eta vs tors. theta energy: -27.799
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 355
Temperature: 1.200000
Total energy: -545.287330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.287330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.944396 (E_RNA)
where:
Base-Base interactions energy: -296.200
where: short stacking energy: -145.642
Base-Backbone interact. energy: -0.475
local terms energy: -249.269438
where:
bonds (distance) C4'-P energy: -51.530
bonds (distance) P-C4' energy: -63.766
flat angles C4'-P-C4' energy: -64.629
flat angles P-C4'-P energy: -49.798
tors. eta vs tors. theta energy: -19.546
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 355
Temperature: 1.250000
Total energy: -499.381296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.381296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.483482 (E_RNA)
where:
Base-Base interactions energy: -270.799
where: short stacking energy: -153.337
Base-Backbone interact. energy: -1.173
local terms energy: -227.512344
where:
bonds (distance) C4'-P energy: -62.774
bonds (distance) P-C4' energy: -51.476
flat angles C4'-P-C4' energy: -50.857
flat angles P-C4'-P energy: -37.891
tors. eta vs tors. theta energy: -24.514
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 355
Temperature: 1.300000
Total energy: -433.943814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.943814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.447289 (E_RNA)
where:
Base-Base interactions energy: -237.240
where: short stacking energy: -121.688
Base-Backbone interact. energy: 1.114
local terms energy: -198.320760
where:
bonds (distance) C4'-P energy: -47.241
bonds (distance) P-C4' energy: -45.437
flat angles C4'-P-C4' energy: -54.642
flat angles P-C4'-P energy: -37.750
tors. eta vs tors. theta energy: -13.252
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -425.311790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.311790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.519118 (E_RNA)
where:
Base-Base interactions energy: -221.113
where: short stacking energy: -123.652
Base-Backbone interact. energy: 3.124
local terms energy: -207.529933
where:
bonds (distance) C4'-P energy: -58.525
bonds (distance) P-C4' energy: -57.606
flat angles C4'-P-C4' energy: -50.398
flat angles P-C4'-P energy: -39.426
tors. eta vs tors. theta energy: -1.574
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -1029.642306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.642306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.883088 (E_RNA)
where:
Base-Base interactions energy: -650.890
where: short stacking energy: -332.670
Base-Backbone interact. energy: 3.245
local terms energy: -382.238729
where:
bonds (distance) C4'-P energy: -67.024
bonds (distance) P-C4' energy: -75.073
flat angles C4'-P-C4' energy: -80.192
flat angles P-C4'-P energy: -60.661
tors. eta vs tors. theta energy: -99.289
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 356
Temperature: 0.950000
Total energy: -988.928932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.928932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.207047 (E_RNA)
where:
Base-Base interactions energy: -666.585
where: short stacking energy: -273.428
Base-Backbone interact. energy: -1.364
local terms energy: -321.257292
where:
bonds (distance) C4'-P energy: -59.765
bonds (distance) P-C4' energy: -67.326
flat angles C4'-P-C4' energy: -66.052
flat angles P-C4'-P energy: -50.334
tors. eta vs tors. theta energy: -77.781
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 356
Temperature: 1.000000
Total energy: -857.931477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.931477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.460377 (E_RNA)
where:
Base-Base interactions energy: -529.882
where: short stacking energy: -261.217
Base-Backbone interact. energy: 0.044
local terms energy: -328.622304
where:
bonds (distance) C4'-P energy: -55.915
bonds (distance) P-C4' energy: -69.424
flat angles C4'-P-C4' energy: -76.867
flat angles P-C4'-P energy: -49.638
tors. eta vs tors. theta energy: -76.778
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 356
Temperature: 1.050000
Total energy: -904.543153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.543153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.687980 (E_RNA)
where:
Base-Base interactions energy: -570.935
where: short stacking energy: -283.152
Base-Backbone interact. energy: -0.296
local terms energy: -333.456560
where:
bonds (distance) C4'-P energy: -54.245
bonds (distance) P-C4' energy: -65.688
flat angles C4'-P-C4' energy: -77.212
flat angles P-C4'-P energy: -50.674
tors. eta vs tors. theta energy: -85.638
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 356
Temperature: 1.100000
Total energy: -649.986213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.986213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.463342 (E_RNA)
where:
Base-Base interactions energy: -379.886
where: short stacking energy: -199.587
Base-Backbone interact. energy: -0.891
local terms energy: -269.686307
where:
bonds (distance) C4'-P energy: -59.115
bonds (distance) P-C4' energy: -56.779
flat angles C4'-P-C4' energy: -69.857
flat angles P-C4'-P energy: -46.088
tors. eta vs tors. theta energy: -37.847
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 356
Temperature: 1.150000
Total energy: -566.519182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.519182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.623985 (E_RNA)
where:
Base-Base interactions energy: -294.486
where: short stacking energy: -144.186
Base-Backbone interact. energy: -0.906
local terms energy: -271.232012
where:
bonds (distance) C4'-P energy: -54.182
bonds (distance) P-C4' energy: -59.145
flat angles C4'-P-C4' energy: -75.515
flat angles P-C4'-P energy: -37.412
tors. eta vs tors. theta energy: -44.978
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 356
Temperature: 1.200000
Total energy: -543.240724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.240724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.126113 (E_RNA)
where:
Base-Base interactions energy: -287.906
where: short stacking energy: -155.717
Base-Backbone interact. energy: 1.159
local terms energy: -257.379613
where:
bonds (distance) C4'-P energy: -50.355
bonds (distance) P-C4' energy: -68.403
flat angles C4'-P-C4' energy: -65.062
flat angles P-C4'-P energy: -34.437
tors. eta vs tors. theta energy: -39.123
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 356
Temperature: 1.250000
Total energy: -477.309244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.309244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.714483 (E_RNA)
where:
Base-Base interactions energy: -244.650
where: short stacking energy: -119.197
Base-Backbone interact. energy: 0.383
local terms energy: -233.447220
where:
bonds (distance) C4'-P energy: -62.487
bonds (distance) P-C4' energy: -58.797
flat angles C4'-P-C4' energy: -59.249
flat angles P-C4'-P energy: -32.377
tors. eta vs tors. theta energy: -20.536
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 356
Temperature: 1.300000
Total energy: -478.999837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.999837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.482898 (E_RNA)
where:
Base-Base interactions energy: -246.507
where: short stacking energy: -111.325
Base-Backbone interact. energy: 1.483
local terms energy: -234.458786
where:
bonds (distance) C4'-P energy: -66.455
bonds (distance) P-C4' energy: -64.985
flat angles C4'-P-C4' energy: -40.845
flat angles P-C4'-P energy: -42.302
tors. eta vs tors. theta energy: -19.872
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -400.713368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.713368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.935209 (E_RNA)
where:
Base-Base interactions energy: -212.248
where: short stacking energy: -99.313
Base-Backbone interact. energy: -0.034
local terms energy: -191.652947
where:
bonds (distance) C4'-P energy: -56.536
bonds (distance) P-C4' energy: -52.459
flat angles C4'-P-C4' energy: -47.052
flat angles P-C4'-P energy: -25.954
tors. eta vs tors. theta energy: -9.652
Dist. restrs. and SS energy: 3.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -1054.284496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.284496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.349890 (E_RNA)
where:
Base-Base interactions energy: -667.846
where: short stacking energy: -321.148
Base-Backbone interact. energy: -0.035
local terms energy: -386.469042
where:
bonds (distance) C4'-P energy: -66.738
bonds (distance) P-C4' energy: -73.354
flat angles C4'-P-C4' energy: -84.692
flat angles P-C4'-P energy: -57.301
tors. eta vs tors. theta energy: -104.385
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 357
Temperature: 0.950000
Total energy: -999.047290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.047290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.451373 (E_RNA)
where:
Base-Base interactions energy: -658.647
where: short stacking energy: -267.093
Base-Backbone interact. energy: -1.790
local terms energy: -339.013837
where:
bonds (distance) C4'-P energy: -66.333
bonds (distance) P-C4' energy: -72.379
flat angles C4'-P-C4' energy: -71.405
flat angles P-C4'-P energy: -47.375
tors. eta vs tors. theta energy: -81.522
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 357
Temperature: 1.000000
Total energy: -862.840924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.840924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.205093 (E_RNA)
where:
Base-Base interactions energy: -535.228
where: short stacking energy: -271.834
Base-Backbone interact. energy: -1.127
local terms energy: -326.849646
where:
bonds (distance) C4'-P energy: -67.208
bonds (distance) P-C4' energy: -71.469
flat angles C4'-P-C4' energy: -63.077
flat angles P-C4'-P energy: -41.502
tors. eta vs tors. theta energy: -83.594
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 357
Temperature: 1.050000
Total energy: -868.204217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.204217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.242993 (E_RNA)
where:
Base-Base interactions energy: -543.336
where: short stacking energy: -241.736
Base-Backbone interact. energy: 0.007
local terms energy: -324.913832
where:
bonds (distance) C4'-P energy: -63.813
bonds (distance) P-C4' energy: -67.581
flat angles C4'-P-C4' energy: -74.454
flat angles P-C4'-P energy: -49.225
tors. eta vs tors. theta energy: -69.841
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 357
Temperature: 1.100000
Total energy: -702.446987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.446987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.769572 (E_RNA)
where:
Base-Base interactions energy: -409.054
where: short stacking energy: -193.542
Base-Backbone interact. energy: -0.484
local terms energy: -293.232023
where:
bonds (distance) C4'-P energy: -68.163
bonds (distance) P-C4' energy: -63.017
flat angles C4'-P-C4' energy: -68.102
flat angles P-C4'-P energy: -45.369
tors. eta vs tors. theta energy: -48.580
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 357
Temperature: 1.150000
Total energy: -549.142706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.142706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.481440 (E_RNA)
where:
Base-Base interactions energy: -301.552
where: short stacking energy: -159.883
Base-Backbone interact. energy: -1.676
local terms energy: -246.253258
where:
bonds (distance) C4'-P energy: -62.682
bonds (distance) P-C4' energy: -67.163
flat angles C4'-P-C4' energy: -56.234
flat angles P-C4'-P energy: -41.502
tors. eta vs tors. theta energy: -18.673
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 357
Temperature: 1.200000
Total energy: -554.265672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.265672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.337455 (E_RNA)
where:
Base-Base interactions energy: -331.041
where: short stacking energy: -159.636
Base-Backbone interact. energy: -1.245
local terms energy: -222.052137
where:
bonds (distance) C4'-P energy: -53.521
bonds (distance) P-C4' energy: -62.606
flat angles C4'-P-C4' energy: -49.317
flat angles P-C4'-P energy: -37.520
tors. eta vs tors. theta energy: -19.087
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 357
Temperature: 1.250000
Total energy: -464.300522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.300522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.000222 (E_RNA)
where:
Base-Base interactions energy: -252.215
where: short stacking energy: -122.577
Base-Backbone interact. energy: -0.297
local terms energy: -212.488130
where:
bonds (distance) C4'-P energy: -50.120
bonds (distance) P-C4' energy: -72.547
flat angles C4'-P-C4' energy: -49.430
flat angles P-C4'-P energy: -33.134
tors. eta vs tors. theta energy: -7.257
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 357
Temperature: 1.300000
Total energy: -441.216557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.216557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.394994 (E_RNA)
where:
Base-Base interactions energy: -231.663
where: short stacking energy: -99.823
Base-Backbone interact. energy: 1.007
local terms energy: -210.739708
where:
bonds (distance) C4'-P energy: -49.784
bonds (distance) P-C4' energy: -56.225
flat angles C4'-P-C4' energy: -56.162
flat angles P-C4'-P energy: -42.448
tors. eta vs tors. theta energy: -6.121
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -426.279247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.279247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.755635 (E_RNA)
where:
Base-Base interactions energy: -226.505
where: short stacking energy: -114.576
Base-Backbone interact. energy: -1.418
local terms energy: -198.832509
where:
bonds (distance) C4'-P energy: -50.510
bonds (distance) P-C4' energy: -69.585
flat angles C4'-P-C4' energy: -36.430
flat angles P-C4'-P energy: -29.708
tors. eta vs tors. theta energy: -12.599
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -1049.679828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.679828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.851880 (E_RNA)
where:
Base-Base interactions energy: -670.398
where: short stacking energy: -334.749
Base-Backbone interact. energy: -0.073
local terms energy: -379.379970
where:
bonds (distance) C4'-P energy: -69.677
bonds (distance) P-C4' energy: -68.869
flat angles C4'-P-C4' energy: -81.124
flat angles P-C4'-P energy: -60.737
tors. eta vs tors. theta energy: -98.974
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 358
Temperature: 0.950000
Total energy: -981.946190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.946190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.281754 (E_RNA)
where:
Base-Base interactions energy: -655.892
where: short stacking energy: -276.100
Base-Backbone interact. energy: -0.516
local terms energy: -325.873074
where:
bonds (distance) C4'-P energy: -62.500
bonds (distance) P-C4' energy: -66.968
flat angles C4'-P-C4' energy: -73.280
flat angles P-C4'-P energy: -42.867
tors. eta vs tors. theta energy: -80.259
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 358
Temperature: 1.000000
Total energy: -831.727028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.727028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.445877 (E_RNA)
where:
Base-Base interactions energy: -502.264
where: short stacking energy: -254.103
Base-Backbone interact. energy: -0.637
local terms energy: -329.545072
where:
bonds (distance) C4'-P energy: -60.715
bonds (distance) P-C4' energy: -75.745
flat angles C4'-P-C4' energy: -73.057
flat angles P-C4'-P energy: -46.660
tors. eta vs tors. theta energy: -73.368
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 358
Temperature: 1.050000
Total energy: -838.042466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.042466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.067002 (E_RNA)
where:
Base-Base interactions energy: -534.635
where: short stacking energy: -251.510
Base-Backbone interact. energy: -1.091
local terms energy: -303.340237
where:
bonds (distance) C4'-P energy: -57.063
bonds (distance) P-C4' energy: -60.026
flat angles C4'-P-C4' energy: -67.599
flat angles P-C4'-P energy: -48.286
tors. eta vs tors. theta energy: -70.366
Dist. restrs. and SS energy: 1.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 358
Temperature: 1.100000
Total energy: -667.475733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.475733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.146931 (E_RNA)
where:
Base-Base interactions energy: -422.277
where: short stacking energy: -191.398
Base-Backbone interact. energy: -1.688
local terms energy: -244.181674
where:
bonds (distance) C4'-P energy: -55.752
bonds (distance) P-C4' energy: -62.247
flat angles C4'-P-C4' energy: -52.777
flat angles P-C4'-P energy: -35.286
tors. eta vs tors. theta energy: -38.119
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 358
Temperature: 1.150000
Total energy: -574.750837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.750837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.538918 (E_RNA)
where:
Base-Base interactions energy: -314.535
where: short stacking energy: -181.238
Base-Backbone interact. energy: -1.411
local terms energy: -259.592614
where:
bonds (distance) C4'-P energy: -60.645
bonds (distance) P-C4' energy: -72.201
flat angles C4'-P-C4' energy: -56.973
flat angles P-C4'-P energy: -32.648
tors. eta vs tors. theta energy: -37.126
Dist. restrs. and SS energy: 0.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 358
Temperature: 1.200000
Total energy: -577.442140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.442140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.767267 (E_RNA)
where:
Base-Base interactions energy: -328.635
where: short stacking energy: -154.616
Base-Backbone interact. energy: -0.273
local terms energy: -248.858915
where:
bonds (distance) C4'-P energy: -63.415
bonds (distance) P-C4' energy: -65.911
flat angles C4'-P-C4' energy: -59.795
flat angles P-C4'-P energy: -29.821
tors. eta vs tors. theta energy: -29.917
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 358
Temperature: 1.250000
Total energy: -452.491163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.491163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.110927 (E_RNA)
where:
Base-Base interactions energy: -234.843
where: short stacking energy: -123.866
Base-Backbone interact. energy: 1.507
local terms energy: -219.775000
where:
bonds (distance) C4'-P energy: -56.929
bonds (distance) P-C4' energy: -60.918
flat angles C4'-P-C4' energy: -55.939
flat angles P-C4'-P energy: -36.562
tors. eta vs tors. theta energy: -9.428
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 358
Temperature: 1.300000
Total energy: -468.506603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.506603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.799978 (E_RNA)
where:
Base-Base interactions energy: -262.356
where: short stacking energy: -125.076
Base-Backbone interact. energy: 0.545
local terms energy: -206.988848
where:
bonds (distance) C4'-P energy: -55.702
bonds (distance) P-C4' energy: -59.997
flat angles C4'-P-C4' energy: -50.136
flat angles P-C4'-P energy: -31.472
tors. eta vs tors. theta energy: -9.682
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -422.886348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.886348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.439665 (E_RNA)
where:
Base-Base interactions energy: -252.098
where: short stacking energy: -119.040
Base-Backbone interact. energy: -0.698
local terms energy: -170.643199
where:
bonds (distance) C4'-P energy: -43.549
bonds (distance) P-C4' energy: -58.331
flat angles C4'-P-C4' energy: -36.844
flat angles P-C4'-P energy: -22.164
tors. eta vs tors. theta energy: -9.755
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -1027.981322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.981322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.299015 (E_RNA)
where:
Base-Base interactions energy: -669.923
where: short stacking energy: -319.501
Base-Backbone interact. energy: 2.277
local terms energy: -360.653140
where:
bonds (distance) C4'-P energy: -57.663
bonds (distance) P-C4' energy: -70.258
flat angles C4'-P-C4' energy: -77.290
flat angles P-C4'-P energy: -59.020
tors. eta vs tors. theta energy: -96.422
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 359
Temperature: 0.950000
Total energy: -1001.346188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.346188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.819241 (E_RNA)
where:
Base-Base interactions energy: -660.548
where: short stacking energy: -301.543
Base-Backbone interact. energy: 1.148
local terms energy: -342.419199
where:
bonds (distance) C4'-P energy: -73.141
bonds (distance) P-C4' energy: -65.532
flat angles C4'-P-C4' energy: -71.205
flat angles P-C4'-P energy: -51.428
tors. eta vs tors. theta energy: -81.113
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 359
Temperature: 1.000000
Total energy: -862.031651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.031651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.402375 (E_RNA)
where:
Base-Base interactions energy: -519.740
where: short stacking energy: -267.657
Base-Backbone interact. energy: -0.587
local terms energy: -342.075392
where:
bonds (distance) C4'-P energy: -71.956
bonds (distance) P-C4' energy: -68.814
flat angles C4'-P-C4' energy: -64.552
flat angles P-C4'-P energy: -47.990
tors. eta vs tors. theta energy: -88.764
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 359
Temperature: 1.050000
Total energy: -833.735209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.735209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.261097 (E_RNA)
where:
Base-Base interactions energy: -515.799
where: short stacking energy: -246.357
Base-Backbone interact. energy: 0.049
local terms energy: -318.511516
where:
bonds (distance) C4'-P energy: -64.066
bonds (distance) P-C4' energy: -73.841
flat angles C4'-P-C4' energy: -66.042
flat angles P-C4'-P energy: -46.919
tors. eta vs tors. theta energy: -67.644
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 359
Temperature: 1.100000
Total energy: -669.691258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.691258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.900381 (E_RNA)
where:
Base-Base interactions energy: -379.565
where: short stacking energy: -205.939
Base-Backbone interact. energy: 0.900
local terms energy: -291.235503
where:
bonds (distance) C4'-P energy: -55.843
bonds (distance) P-C4' energy: -75.636
flat angles C4'-P-C4' energy: -64.744
flat angles P-C4'-P energy: -42.825
tors. eta vs tors. theta energy: -52.188
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 359
Temperature: 1.150000
Total energy: -564.740626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.740626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.144353 (E_RNA)
where:
Base-Base interactions energy: -311.562
where: short stacking energy: -168.289
Base-Backbone interact. energy: -0.313
local terms energy: -253.268911
where:
bonds (distance) C4'-P energy: -53.136
bonds (distance) P-C4' energy: -69.775
flat angles C4'-P-C4' energy: -58.103
flat angles P-C4'-P energy: -44.987
tors. eta vs tors. theta energy: -27.269
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 359
Temperature: 1.200000
Total energy: -520.978985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.978985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.357049 (E_RNA)
where:
Base-Base interactions energy: -262.482
where: short stacking energy: -129.058
Base-Backbone interact. energy: -1.529
local terms energy: -257.346068
where:
bonds (distance) C4'-P energy: -67.808
bonds (distance) P-C4' energy: -76.065
flat angles C4'-P-C4' energy: -53.263
flat angles P-C4'-P energy: -34.783
tors. eta vs tors. theta energy: -25.428
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 359
Temperature: 1.250000
Total energy: -503.651714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.651714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.017660 (E_RNA)
where:
Base-Base interactions energy: -262.594
where: short stacking energy: -120.829
Base-Backbone interact. energy: 1.670
local terms energy: -243.093671
where:
bonds (distance) C4'-P energy: -61.432
bonds (distance) P-C4' energy: -53.510
flat angles C4'-P-C4' energy: -64.058
flat angles P-C4'-P energy: -39.830
tors. eta vs tors. theta energy: -24.264
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 359
Temperature: 1.300000
Total energy: -437.419424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.419424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.547236 (E_RNA)
where:
Base-Base interactions energy: -224.808
where: short stacking energy: -114.238
Base-Backbone interact. energy: -0.272
local terms energy: -214.467166
where:
bonds (distance) C4'-P energy: -56.644
bonds (distance) P-C4' energy: -73.178
flat angles C4'-P-C4' energy: -50.763
flat angles P-C4'-P energy: -32.424
tors. eta vs tors. theta energy: -1.458
Dist. restrs. and SS energy: 2.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -398.579758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.579758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.780698 (E_RNA)
where:
Base-Base interactions energy: -192.511
where: short stacking energy: -100.228
Base-Backbone interact. energy: 2.800
local terms energy: -210.068956
where:
bonds (distance) C4'-P energy: -61.257
bonds (distance) P-C4' energy: -50.005
flat angles C4'-P-C4' energy: -56.576
flat angles P-C4'-P energy: -35.733
tors. eta vs tors. theta energy: -6.498
Dist. restrs. and SS energy: 1.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -1045.764573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.764573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.881360 (E_RNA)
where:
Base-Base interactions energy: -689.177
where: short stacking energy: -314.410
Base-Backbone interact. energy: 0.285
local terms energy: -356.989318
where:
bonds (distance) C4'-P energy: -66.922
bonds (distance) P-C4' energy: -70.027
flat angles C4'-P-C4' energy: -77.847
flat angles P-C4'-P energy: -45.955
tors. eta vs tors. theta energy: -96.239
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 360
Temperature: 0.950000
Total energy: -1007.997706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.997706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.338316 (E_RNA)
where:
Base-Base interactions energy: -655.723
where: short stacking energy: -290.341
Base-Backbone interact. energy: -0.530
local terms energy: -352.085682
where:
bonds (distance) C4'-P energy: -70.515
bonds (distance) P-C4' energy: -71.415
flat angles C4'-P-C4' energy: -71.378
flat angles P-C4'-P energy: -47.241
tors. eta vs tors. theta energy: -91.537
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 360
Temperature: 1.000000
Total energy: -839.103003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.103003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.667751 (E_RNA)
where:
Base-Base interactions energy: -536.843
where: short stacking energy: -266.397
Base-Backbone interact. energy: -0.584
local terms energy: -302.241031
where:
bonds (distance) C4'-P energy: -71.775
bonds (distance) P-C4' energy: -48.587
flat angles C4'-P-C4' energy: -70.765
flat angles P-C4'-P energy: -41.920
tors. eta vs tors. theta energy: -69.193
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 360
Temperature: 1.050000
Total energy: -828.376911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.376911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.323823 (E_RNA)
where:
Base-Base interactions energy: -530.068
where: short stacking energy: -250.267
Base-Backbone interact. energy: -0.129
local terms energy: -299.126189
where:
bonds (distance) C4'-P energy: -58.177
bonds (distance) P-C4' energy: -59.065
flat angles C4'-P-C4' energy: -68.346
flat angles P-C4'-P energy: -49.897
tors. eta vs tors. theta energy: -63.642
Dist. restrs. and SS energy: 0.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 360
Temperature: 1.100000
Total energy: -655.235126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.235126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.532786 (E_RNA)
where:
Base-Base interactions energy: -379.604
where: short stacking energy: -165.121
Base-Backbone interact. energy: -1.440
local terms energy: -274.488733
where:
bonds (distance) C4'-P energy: -65.898
bonds (distance) P-C4' energy: -70.954
flat angles C4'-P-C4' energy: -65.094
flat angles P-C4'-P energy: -38.574
tors. eta vs tors. theta energy: -33.968
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 360
Temperature: 1.150000
Total energy: -609.870246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.870246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.274141 (E_RNA)
where:
Base-Base interactions energy: -353.966
where: short stacking energy: -175.255
Base-Backbone interact. energy: -2.694
local terms energy: -253.614161
where:
bonds (distance) C4'-P energy: -60.129
bonds (distance) P-C4' energy: -62.815
flat angles C4'-P-C4' energy: -61.661
flat angles P-C4'-P energy: -31.837
tors. eta vs tors. theta energy: -37.173
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 360
Temperature: 1.200000
Total energy: -531.725523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.725523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.751455 (E_RNA)
where:
Base-Base interactions energy: -304.008
where: short stacking energy: -146.930
Base-Backbone interact. energy: -1.222
local terms energy: -226.520755
where:
bonds (distance) C4'-P energy: -44.788
bonds (distance) P-C4' energy: -67.888
flat angles C4'-P-C4' energy: -49.217
flat angles P-C4'-P energy: -43.566
tors. eta vs tors. theta energy: -21.063
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 360
Temperature: 1.250000
Total energy: -492.504617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.504617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.595083 (E_RNA)
where:
Base-Base interactions energy: -277.412
where: short stacking energy: -139.943
Base-Backbone interact. energy: -1.270
local terms energy: -213.913665
where:
bonds (distance) C4'-P energy: -46.390
bonds (distance) P-C4' energy: -62.922
flat angles C4'-P-C4' energy: -47.187
flat angles P-C4'-P energy: -34.099
tors. eta vs tors. theta energy: -23.315
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 360
Temperature: 1.300000
Total energy: -434.756302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.756302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.206566 (E_RNA)
where:
Base-Base interactions energy: -229.947
where: short stacking energy: -105.938
Base-Backbone interact. energy: -1.601
local terms energy: -203.659103
where:
bonds (distance) C4'-P energy: -53.920
bonds (distance) P-C4' energy: -64.539
flat angles C4'-P-C4' energy: -50.511
flat angles P-C4'-P energy: -28.437
tors. eta vs tors. theta energy: -6.251
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -436.218868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.218868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.649194 (E_RNA)
where:
Base-Base interactions energy: -236.728
where: short stacking energy: -109.788
Base-Backbone interact. energy: 5.792
local terms energy: -205.712949
where:
bonds (distance) C4'-P energy: -41.579
bonds (distance) P-C4' energy: -65.772
flat angles C4'-P-C4' energy: -55.993
flat angles P-C4'-P energy: -30.621
tors. eta vs tors. theta energy: -11.748
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -1034.985154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.985154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.101816 (E_RNA)
where:
Base-Base interactions energy: -670.928
where: short stacking energy: -317.347
Base-Backbone interact. energy: -1.549
local terms energy: -362.625327
where:
bonds (distance) C4'-P energy: -71.295
bonds (distance) P-C4' energy: -70.320
flat angles C4'-P-C4' energy: -76.843
flat angles P-C4'-P energy: -49.724
tors. eta vs tors. theta energy: -94.444
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 361
Temperature: 0.950000
Total energy: -1012.817382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.817382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.334068 (E_RNA)
where:
Base-Base interactions energy: -655.187
where: short stacking energy: -277.534
Base-Backbone interact. energy: 0.307
local terms energy: -358.454142
where:
bonds (distance) C4'-P energy: -73.236
bonds (distance) P-C4' energy: -75.208
flat angles C4'-P-C4' energy: -78.649
flat angles P-C4'-P energy: -48.975
tors. eta vs tors. theta energy: -82.387
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 361
Temperature: 1.000000
Total energy: -847.036723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.036723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.273080 (E_RNA)
where:
Base-Base interactions energy: -529.187
where: short stacking energy: -242.785
Base-Backbone interact. energy: -1.224
local terms energy: -316.862730
where:
bonds (distance) C4'-P energy: -73.032
bonds (distance) P-C4' energy: -69.284
flat angles C4'-P-C4' energy: -61.965
flat angles P-C4'-P energy: -40.046
tors. eta vs tors. theta energy: -72.536
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 361
Temperature: 1.050000
Total energy: -842.812996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.812996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.302447 (E_RNA)
where:
Base-Base interactions energy: -553.297
where: short stacking energy: -239.379
Base-Backbone interact. energy: -2.974
local terms energy: -287.031029
where:
bonds (distance) C4'-P energy: -68.780
bonds (distance) P-C4' energy: -58.856
flat angles C4'-P-C4' energy: -69.895
flat angles P-C4'-P energy: -30.618
tors. eta vs tors. theta energy: -58.882
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 361
Temperature: 1.100000
Total energy: -664.544210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.544210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.708194 (E_RNA)
where:
Base-Base interactions energy: -401.725
where: short stacking energy: -194.399
Base-Backbone interact. energy: -2.301
local terms energy: -260.681937
where:
bonds (distance) C4'-P energy: -58.800
bonds (distance) P-C4' energy: -61.843
flat angles C4'-P-C4' energy: -63.194
flat angles P-C4'-P energy: -37.554
tors. eta vs tors. theta energy: -39.291
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 361
Temperature: 1.150000
Total energy: -596.783167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.783167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.033002 (E_RNA)
where:
Base-Base interactions energy: -354.809
where: short stacking energy: -172.335
Base-Backbone interact. energy: -0.325
local terms energy: -241.898898
where:
bonds (distance) C4'-P energy: -42.548
bonds (distance) P-C4' energy: -62.361
flat angles C4'-P-C4' energy: -66.396
flat angles P-C4'-P energy: -35.639
tors. eta vs tors. theta energy: -34.955
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 361
Temperature: 1.200000
Total energy: -508.885308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.885308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.946443 (E_RNA)
where:
Base-Base interactions energy: -295.238
where: short stacking energy: -140.058
Base-Backbone interact. energy: 3.121
local terms energy: -216.828877
where:
bonds (distance) C4'-P energy: -54.157
bonds (distance) P-C4' energy: -57.145
flat angles C4'-P-C4' energy: -51.244
flat angles P-C4'-P energy: -33.221
tors. eta vs tors. theta energy: -21.063
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 361
Temperature: 1.250000
Total energy: -447.322256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.322256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.964686 (E_RNA)
where:
Base-Base interactions energy: -230.441
where: short stacking energy: -124.337
Base-Backbone interact. energy: -2.699
local terms energy: -214.824863
where:
bonds (distance) C4'-P energy: -49.476
bonds (distance) P-C4' energy: -73.179
flat angles C4'-P-C4' energy: -55.383
flat angles P-C4'-P energy: -29.310
tors. eta vs tors. theta energy: -7.477
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 361
Temperature: 1.300000
Total energy: -451.884908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.884908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.275852 (E_RNA)
where:
Base-Base interactions energy: -222.297
where: short stacking energy: -110.193
Base-Backbone interact. energy: -0.623
local terms energy: -229.356171
where:
bonds (distance) C4'-P energy: -55.093
bonds (distance) P-C4' energy: -55.218
flat angles C4'-P-C4' energy: -55.850
flat angles P-C4'-P energy: -44.996
tors. eta vs tors. theta energy: -18.199
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -426.521748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.521748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.102039 (E_RNA)
where:
Base-Base interactions energy: -227.076
where: short stacking energy: -112.233
Base-Backbone interact. energy: -0.246
local terms energy: -199.780286
where:
bonds (distance) C4'-P energy: -55.343
bonds (distance) P-C4' energy: -66.562
flat angles C4'-P-C4' energy: -51.501
flat angles P-C4'-P energy: -27.392
tors. eta vs tors. theta energy: 1.017
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -1043.549421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.549421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.173509 (E_RNA)
where:
Base-Base interactions energy: -683.249
where: short stacking energy: -317.492
Base-Backbone interact. energy: -1.857
local terms energy: -359.067322
where:
bonds (distance) C4'-P energy: -66.325
bonds (distance) P-C4' energy: -73.390
flat angles C4'-P-C4' energy: -81.911
flat angles P-C4'-P energy: -44.644
tors. eta vs tors. theta energy: -92.796
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 362
Temperature: 0.950000
Total energy: -1000.626191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.626191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.852559 (E_RNA)
where:
Base-Base interactions energy: -648.593
where: short stacking energy: -290.626
Base-Backbone interact. energy: -1.636
local terms energy: -350.623808
where:
bonds (distance) C4'-P energy: -62.863
bonds (distance) P-C4' energy: -69.173
flat angles C4'-P-C4' energy: -77.131
flat angles P-C4'-P energy: -53.648
tors. eta vs tors. theta energy: -87.809
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 362
Temperature: 1.000000
Total energy: -872.969473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.969473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.677629 (E_RNA)
where:
Base-Base interactions energy: -567.560
where: short stacking energy: -213.238
Base-Backbone interact. energy: -2.487
local terms energy: -303.630848
where:
bonds (distance) C4'-P energy: -55.249
bonds (distance) P-C4' energy: -72.387
flat angles C4'-P-C4' energy: -69.130
flat angles P-C4'-P energy: -44.487
tors. eta vs tors. theta energy: -62.378
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 362
Temperature: 1.050000
Total energy: -842.078995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.078995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.127187 (E_RNA)
where:
Base-Base interactions energy: -530.209
where: short stacking energy: -238.741
Base-Backbone interact. energy: -0.146
local terms energy: -311.773093
where:
bonds (distance) C4'-P energy: -55.210
bonds (distance) P-C4' energy: -63.630
flat angles C4'-P-C4' energy: -76.196
flat angles P-C4'-P energy: -47.257
tors. eta vs tors. theta energy: -69.481
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 362
Temperature: 1.100000
Total energy: -637.842803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.842803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.294658 (E_RNA)
where:
Base-Base interactions energy: -361.225
where: short stacking energy: -201.563
Base-Backbone interact. energy: -1.406
local terms energy: -275.663822
where:
bonds (distance) C4'-P energy: -61.937
bonds (distance) P-C4' energy: -63.592
flat angles C4'-P-C4' energy: -71.341
flat angles P-C4'-P energy: -32.354
tors. eta vs tors. theta energy: -46.440
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 362
Temperature: 1.150000
Total energy: -586.161216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.161216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.228278 (E_RNA)
where:
Base-Base interactions energy: -341.804
where: short stacking energy: -167.901
Base-Backbone interact. energy: -1.313
local terms energy: -243.111769
where:
bonds (distance) C4'-P energy: -55.319
bonds (distance) P-C4' energy: -51.232
flat angles C4'-P-C4' energy: -67.270
flat angles P-C4'-P energy: -37.168
tors. eta vs tors. theta energy: -32.123
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 362
Temperature: 1.200000
Total energy: -495.751351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.751351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.008651 (E_RNA)
where:
Base-Base interactions energy: -258.454
where: short stacking energy: -137.531
Base-Backbone interact. energy: -1.801
local terms energy: -235.753631
where:
bonds (distance) C4'-P energy: -57.542
bonds (distance) P-C4' energy: -76.189
flat angles C4'-P-C4' energy: -52.191
flat angles P-C4'-P energy: -33.546
tors. eta vs tors. theta energy: -16.285
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 362
Temperature: 1.250000
Total energy: -505.856389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.856389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.366910 (E_RNA)
where:
Base-Base interactions energy: -275.341
where: short stacking energy: -151.006
Base-Backbone interact. energy: 6.119
local terms energy: -237.144719
where:
bonds (distance) C4'-P energy: -48.150
bonds (distance) P-C4' energy: -69.588
flat angles C4'-P-C4' energy: -55.260
flat angles P-C4'-P energy: -35.548
tors. eta vs tors. theta energy: -28.599
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 362
Temperature: 1.300000
Total energy: -452.089893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.089893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.534405 (E_RNA)
where:
Base-Base interactions energy: -239.933
where: short stacking energy: -119.200
Base-Backbone interact. energy: -0.521
local terms energy: -212.080582
where:
bonds (distance) C4'-P energy: -56.677
bonds (distance) P-C4' energy: -65.850
flat angles C4'-P-C4' energy: -33.647
flat angles P-C4'-P energy: -44.913
tors. eta vs tors. theta energy: -10.993
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -440.741475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.741475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.910104 (E_RNA)
where:
Base-Base interactions energy: -248.310
where: short stacking energy: -125.521
Base-Backbone interact. energy: -2.990
local terms energy: -189.610041
where:
bonds (distance) C4'-P energy: -56.415
bonds (distance) P-C4' energy: -45.893
flat angles C4'-P-C4' energy: -42.169
flat angles P-C4'-P energy: -33.099
tors. eta vs tors. theta energy: -12.034
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -1057.375542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.375542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.662901 (E_RNA)
where:
Base-Base interactions energy: -699.275
where: short stacking energy: -310.320
Base-Backbone interact. energy: -0.941
local terms energy: -357.447072
where:
bonds (distance) C4'-P energy: -63.627
bonds (distance) P-C4' energy: -69.816
flat angles C4'-P-C4' energy: -78.229
flat angles P-C4'-P energy: -47.048
tors. eta vs tors. theta energy: -98.727
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 363
Temperature: 0.950000
Total energy: -1001.095954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.095954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.261651 (E_RNA)
where:
Base-Base interactions energy: -653.695
where: short stacking energy: -314.486
Base-Backbone interact. energy: -0.361
local terms energy: -347.205292
where:
bonds (distance) C4'-P energy: -66.368
bonds (distance) P-C4' energy: -67.528
flat angles C4'-P-C4' energy: -75.580
flat angles P-C4'-P energy: -49.376
tors. eta vs tors. theta energy: -88.353
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 363
Temperature: 1.000000
Total energy: -882.987858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.987858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.172850 (E_RNA)
where:
Base-Base interactions energy: -572.390
where: short stacking energy: -237.034
Base-Backbone interact. energy: -0.503
local terms energy: -310.279868
where:
bonds (distance) C4'-P energy: -57.530
bonds (distance) P-C4' energy: -72.249
flat angles C4'-P-C4' energy: -66.045
flat angles P-C4'-P energy: -50.578
tors. eta vs tors. theta energy: -63.878
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 363
Temperature: 1.050000
Total energy: -813.657026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.657026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.668012 (E_RNA)
where:
Base-Base interactions energy: -515.993
where: short stacking energy: -230.694
Base-Backbone interact. energy: 2.129
local terms energy: -299.804093
where:
bonds (distance) C4'-P energy: -62.216
bonds (distance) P-C4' energy: -62.050
flat angles C4'-P-C4' energy: -71.661
flat angles P-C4'-P energy: -39.703
tors. eta vs tors. theta energy: -64.174
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 363
Temperature: 1.100000
Total energy: -640.199592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.199592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.674344 (E_RNA)
where:
Base-Base interactions energy: -352.703
where: short stacking energy: -179.721
Base-Backbone interact. energy: -2.456
local terms energy: -285.515541
where:
bonds (distance) C4'-P energy: -68.767
bonds (distance) P-C4' energy: -50.830
flat angles C4'-P-C4' energy: -65.149
flat angles P-C4'-P energy: -46.382
tors. eta vs tors. theta energy: -54.388
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 363
Temperature: 1.150000
Total energy: -595.066642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.066642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.264235 (E_RNA)
where:
Base-Base interactions energy: -360.460
where: short stacking energy: -148.460
Base-Backbone interact. energy: -0.256
local terms energy: -234.548055
where:
bonds (distance) C4'-P energy: -54.003
bonds (distance) P-C4' energy: -62.492
flat angles C4'-P-C4' energy: -59.991
flat angles P-C4'-P energy: -41.059
tors. eta vs tors. theta energy: -17.003
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 363
Temperature: 1.200000
Total energy: -519.452788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.452788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.810555 (E_RNA)
where:
Base-Base interactions energy: -282.915
where: short stacking energy: -140.051
Base-Backbone interact. energy: 1.664
local terms energy: -238.560134
where:
bonds (distance) C4'-P energy: -51.988
bonds (distance) P-C4' energy: -63.296
flat angles C4'-P-C4' energy: -62.349
flat angles P-C4'-P energy: -38.621
tors. eta vs tors. theta energy: -22.305
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 363
Temperature: 1.250000
Total energy: -491.320339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.320339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.563666 (E_RNA)
where:
Base-Base interactions energy: -256.642
where: short stacking energy: -133.205
Base-Backbone interact. energy: -0.333
local terms energy: -234.588307
where:
bonds (distance) C4'-P energy: -73.042
bonds (distance) P-C4' energy: -66.802
flat angles C4'-P-C4' energy: -51.384
flat angles P-C4'-P energy: -34.566
tors. eta vs tors. theta energy: -8.794
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 363
Temperature: 1.300000
Total energy: -454.476838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.476838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.842680 (E_RNA)
where:
Base-Base interactions energy: -251.237
where: short stacking energy: -129.701
Base-Backbone interact. energy: -1.119
local terms energy: -202.486590
where:
bonds (distance) C4'-P energy: -50.524
bonds (distance) P-C4' energy: -55.254
flat angles C4'-P-C4' energy: -59.010
flat angles P-C4'-P energy: -24.409
tors. eta vs tors. theta energy: -13.291
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -420.081067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.081067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.919524 (E_RNA)
where:
Base-Base interactions energy: -250.322
where: short stacking energy: -112.619
Base-Backbone interact. energy: 1.582
local terms energy: -172.179784
where:
bonds (distance) C4'-P energy: -48.857
bonds (distance) P-C4' energy: -51.615
flat angles C4'-P-C4' energy: -53.745
flat angles P-C4'-P energy: -19.270
tors. eta vs tors. theta energy: 1.307
Dist. restrs. and SS energy: 0.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -1049.061620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.061620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.398129 (E_RNA)
where:
Base-Base interactions energy: -675.647
where: short stacking energy: -307.931
Base-Backbone interact. energy: -1.022
local terms energy: -372.728805
where:
bonds (distance) C4'-P energy: -75.483
bonds (distance) P-C4' energy: -76.504
flat angles C4'-P-C4' energy: -79.823
flat angles P-C4'-P energy: -48.221
tors. eta vs tors. theta energy: -92.698
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 364
Temperature: 0.950000
Total energy: -989.377858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.377858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.708633 (E_RNA)
where:
Base-Base interactions energy: -641.405
where: short stacking energy: -302.233
Base-Backbone interact. energy: -0.498
local terms energy: -347.805478
where:
bonds (distance) C4'-P energy: -54.674
bonds (distance) P-C4' energy: -64.064
flat angles C4'-P-C4' energy: -77.821
flat angles P-C4'-P energy: -56.362
tors. eta vs tors. theta energy: -94.885
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 364
Temperature: 1.000000
Total energy: -873.786160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.786160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.037574 (E_RNA)
where:
Base-Base interactions energy: -549.083
where: short stacking energy: -253.825
Base-Backbone interact. energy: -0.537
local terms energy: -324.418124
where:
bonds (distance) C4'-P energy: -70.046
bonds (distance) P-C4' energy: -73.264
flat angles C4'-P-C4' energy: -59.329
flat angles P-C4'-P energy: -42.034
tors. eta vs tors. theta energy: -79.745
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 364
Temperature: 1.050000
Total energy: -803.141554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.141554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.555286 (E_RNA)
where:
Base-Base interactions energy: -500.643
where: short stacking energy: -235.242
Base-Backbone interact. energy: 2.883
local terms energy: -305.795306
where:
bonds (distance) C4'-P energy: -50.926
bonds (distance) P-C4' energy: -71.030
flat angles C4'-P-C4' energy: -69.577
flat angles P-C4'-P energy: -43.006
tors. eta vs tors. theta energy: -71.256
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 364
Temperature: 1.100000
Total energy: -623.393634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.393634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.763614 (E_RNA)
where:
Base-Base interactions energy: -353.731
where: short stacking energy: -177.056
Base-Backbone interact. energy: -2.786
local terms energy: -267.246867
where:
bonds (distance) C4'-P energy: -64.557
bonds (distance) P-C4' energy: -58.413
flat angles C4'-P-C4' energy: -61.949
flat angles P-C4'-P energy: -37.181
tors. eta vs tors. theta energy: -45.146
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 364
Temperature: 1.150000
Total energy: -626.468783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.468783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.518339 (E_RNA)
where:
Base-Base interactions energy: -376.560
where: short stacking energy: -164.896
Base-Backbone interact. energy: 1.565
local terms energy: -251.523129
where:
bonds (distance) C4'-P energy: -68.413
bonds (distance) P-C4' energy: -64.687
flat angles C4'-P-C4' energy: -54.982
flat angles P-C4'-P energy: -30.528
tors. eta vs tors. theta energy: -32.913
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 364
Temperature: 1.200000
Total energy: -507.951642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.951642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.362623 (E_RNA)
where:
Base-Base interactions energy: -282.776
where: short stacking energy: -142.374
Base-Backbone interact. energy: -0.621
local terms energy: -224.966066
where:
bonds (distance) C4'-P energy: -58.801
bonds (distance) P-C4' energy: -58.649
flat angles C4'-P-C4' energy: -55.363
flat angles P-C4'-P energy: -33.194
tors. eta vs tors. theta energy: -18.960
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 364
Temperature: 1.250000
Total energy: -507.078480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.078480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.947714 (E_RNA)
where:
Base-Base interactions energy: -275.059
where: short stacking energy: -124.850
Base-Backbone interact. energy: -2.872
local terms energy: -230.016385
where:
bonds (distance) C4'-P energy: -65.175
bonds (distance) P-C4' energy: -53.722
flat angles C4'-P-C4' energy: -51.559
flat angles P-C4'-P energy: -39.745
tors. eta vs tors. theta energy: -19.815
Dist. restrs. and SS energy: 0.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 364
Temperature: 1.300000
Total energy: -442.672111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.672111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.022980 (E_RNA)
where:
Base-Base interactions energy: -243.793
where: short stacking energy: -107.120
Base-Backbone interact. energy: 1.487
local terms energy: -203.717306
where:
bonds (distance) C4'-P energy: -61.444
bonds (distance) P-C4' energy: -67.947
flat angles C4'-P-C4' energy: -53.418
flat angles P-C4'-P energy: -23.640
tors. eta vs tors. theta energy: 2.731
Dist. restrs. and SS energy: 3.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -450.926204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.926204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.636632 (E_RNA)
where:
Base-Base interactions energy: -259.414
where: short stacking energy: -133.947
Base-Backbone interact. energy: 0.192
local terms energy: -192.415550
where:
bonds (distance) C4'-P energy: -52.552
bonds (distance) P-C4' energy: -41.822
flat angles C4'-P-C4' energy: -53.298
flat angles P-C4'-P energy: -28.993
tors. eta vs tors. theta energy: -15.750
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -1043.903301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.903301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.244010 (E_RNA)
where:
Base-Base interactions energy: -663.468
where: short stacking energy: -298.919
Base-Backbone interact. energy: -2.085
local terms energy: -378.691080
where:
bonds (distance) C4'-P energy: -74.749
bonds (distance) P-C4' energy: -74.289
flat angles C4'-P-C4' energy: -77.332
flat angles P-C4'-P energy: -55.393
tors. eta vs tors. theta energy: -96.927
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 365
Temperature: 0.950000
Total energy: -997.743575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.743575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.791881 (E_RNA)
where:
Base-Base interactions energy: -645.965
where: short stacking energy: -309.219
Base-Backbone interact. energy: -1.575
local terms energy: -350.251149
where:
bonds (distance) C4'-P energy: -66.376
bonds (distance) P-C4' energy: -69.008
flat angles C4'-P-C4' energy: -75.032
flat angles P-C4'-P energy: -45.262
tors. eta vs tors. theta energy: -94.573
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 365
Temperature: 1.000000
Total energy: -856.893720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.893720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.422088 (E_RNA)
where:
Base-Base interactions energy: -546.458
where: short stacking energy: -252.181
Base-Backbone interact. energy: 0.936
local terms energy: -311.900561
where:
bonds (distance) C4'-P energy: -59.900
bonds (distance) P-C4' energy: -58.467
flat angles C4'-P-C4' energy: -71.917
flat angles P-C4'-P energy: -41.917
tors. eta vs tors. theta energy: -79.699
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 365
Temperature: 1.050000
Total energy: -802.330022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.330022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.635300 (E_RNA)
where:
Base-Base interactions energy: -478.631
where: short stacking energy: -242.296
Base-Backbone interact. energy: -3.772
local terms energy: -320.231849
where:
bonds (distance) C4'-P energy: -60.324
bonds (distance) P-C4' energy: -68.027
flat angles C4'-P-C4' energy: -70.272
flat angles P-C4'-P energy: -47.999
tors. eta vs tors. theta energy: -73.610
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 365
Temperature: 1.100000
Total energy: -650.059734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.059734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.831912 (E_RNA)
where:
Base-Base interactions energy: -364.029
where: short stacking energy: -191.462
Base-Backbone interact. energy: -0.314
local terms energy: -286.488966
where:
bonds (distance) C4'-P energy: -61.390
bonds (distance) P-C4' energy: -71.237
flat angles C4'-P-C4' energy: -59.666
flat angles P-C4'-P energy: -46.662
tors. eta vs tors. theta energy: -47.534
Dist. restrs. and SS energy: 0.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 365
Temperature: 1.150000
Total energy: -664.975556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.975556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.996562 (E_RNA)
where:
Base-Base interactions energy: -384.165
where: short stacking energy: -176.104
Base-Backbone interact. energy: -2.142
local terms energy: -278.690015
where:
bonds (distance) C4'-P energy: -61.210
bonds (distance) P-C4' energy: -69.336
flat angles C4'-P-C4' energy: -67.574
flat angles P-C4'-P energy: -33.883
tors. eta vs tors. theta energy: -46.687
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 365
Temperature: 1.200000
Total energy: -530.918668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.918668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.321951 (E_RNA)
where:
Base-Base interactions energy: -269.452
where: short stacking energy: -155.432
Base-Backbone interact. energy: -2.334
local terms energy: -259.536124
where:
bonds (distance) C4'-P energy: -64.935
bonds (distance) P-C4' energy: -56.972
flat angles C4'-P-C4' energy: -69.751
flat angles P-C4'-P energy: -36.321
tors. eta vs tors. theta energy: -31.557
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 365
Temperature: 1.250000
Total energy: -524.731804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.731804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.965086 (E_RNA)
where:
Base-Base interactions energy: -299.958
where: short stacking energy: -139.259
Base-Backbone interact. energy: -0.776
local terms energy: -224.231208
where:
bonds (distance) C4'-P energy: -56.392
bonds (distance) P-C4' energy: -54.952
flat angles C4'-P-C4' energy: -61.391
flat angles P-C4'-P energy: -30.514
tors. eta vs tors. theta energy: -20.982
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 365
Temperature: 1.300000
Total energy: -429.828018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.828018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.277388 (E_RNA)
where:
Base-Base interactions energy: -231.945
where: short stacking energy: -114.120
Base-Backbone interact. energy: 1.732
local terms energy: -200.064491
where:
bonds (distance) C4'-P energy: -54.239
bonds (distance) P-C4' energy: -62.777
flat angles C4'-P-C4' energy: -45.929
flat angles P-C4'-P energy: -34.680
tors. eta vs tors. theta energy: -2.440
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -420.607730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.607730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.840616 (E_RNA)
where:
Base-Base interactions energy: -214.396
where: short stacking energy: -98.422
Base-Backbone interact. energy: -0.755
local terms energy: -205.689865
where:
bonds (distance) C4'-P energy: -54.333
bonds (distance) P-C4' energy: -63.301
flat angles C4'-P-C4' energy: -53.796
flat angles P-C4'-P energy: -26.787
tors. eta vs tors. theta energy: -7.473
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -1045.118389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.118389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.225578 (E_RNA)
where:
Base-Base interactions energy: -685.364
where: short stacking energy: -314.345
Base-Backbone interact. energy: -0.542
local terms energy: -359.319156
where:
bonds (distance) C4'-P energy: -64.815
bonds (distance) P-C4' energy: -71.843
flat angles C4'-P-C4' energy: -84.162
flat angles P-C4'-P energy: -45.783
tors. eta vs tors. theta energy: -92.715
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 366
Temperature: 0.950000
Total energy: -1015.811598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.811598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.907883 (E_RNA)
where:
Base-Base interactions energy: -663.580
where: short stacking energy: -305.676
Base-Backbone interact. energy: -0.639
local terms energy: -352.689404
where:
bonds (distance) C4'-P energy: -70.865
bonds (distance) P-C4' energy: -66.609
flat angles C4'-P-C4' energy: -77.682
flat angles P-C4'-P energy: -51.118
tors. eta vs tors. theta energy: -86.415
Dist. restrs. and SS energy: 1.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 366
Temperature: 1.000000
Total energy: -893.312882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.312882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.429586 (E_RNA)
where:
Base-Base interactions energy: -568.504
where: short stacking energy: -248.847
Base-Backbone interact. energy: -3.202
local terms energy: -321.723553
where:
bonds (distance) C4'-P energy: -74.921
bonds (distance) P-C4' energy: -69.657
flat angles C4'-P-C4' energy: -64.301
flat angles P-C4'-P energy: -40.077
tors. eta vs tors. theta energy: -72.767
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 366
Temperature: 1.050000
Total energy: -732.710827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.710827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.031008 (E_RNA)
where:
Base-Base interactions energy: -427.880
where: short stacking energy: -225.568
Base-Backbone interact. energy: 4.576
local terms energy: -309.727457
where:
bonds (distance) C4'-P energy: -64.756
bonds (distance) P-C4' energy: -69.377
flat angles C4'-P-C4' energy: -74.066
flat angles P-C4'-P energy: -48.795
tors. eta vs tors. theta energy: -52.733
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 366
Temperature: 1.100000
Total energy: -652.834919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.834919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.935059 (E_RNA)
where:
Base-Base interactions energy: -371.369
where: short stacking energy: -182.758
Base-Backbone interact. energy: -0.653
local terms energy: -280.913914
where:
bonds (distance) C4'-P energy: -64.866
bonds (distance) P-C4' energy: -72.483
flat angles C4'-P-C4' energy: -65.207
flat angles P-C4'-P energy: -36.958
tors. eta vs tors. theta energy: -41.400
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 366
Temperature: 1.150000
Total energy: -623.102725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.102725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.524900 (E_RNA)
where:
Base-Base interactions energy: -355.886
where: short stacking energy: -175.639
Base-Backbone interact. energy: 1.192
local terms energy: -268.831217
where:
bonds (distance) C4'-P energy: -57.309
bonds (distance) P-C4' energy: -68.825
flat angles C4'-P-C4' energy: -58.272
flat angles P-C4'-P energy: -46.305
tors. eta vs tors. theta energy: -38.120
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 366
Temperature: 1.200000
Total energy: -520.452020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.452020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.617532 (E_RNA)
where:
Base-Base interactions energy: -285.157
where: short stacking energy: -152.758
Base-Backbone interact. energy: 0.425
local terms energy: -235.884928
where:
bonds (distance) C4'-P energy: -66.723
bonds (distance) P-C4' energy: -62.140
flat angles C4'-P-C4' energy: -54.657
flat angles P-C4'-P energy: -36.963
tors. eta vs tors. theta energy: -15.402
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 366
Temperature: 1.250000
Total energy: -525.225482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.225482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.429200 (E_RNA)
where:
Base-Base interactions energy: -267.878
where: short stacking energy: -129.694
Base-Backbone interact. energy: -1.729
local terms energy: -255.821851
where:
bonds (distance) C4'-P energy: -61.513
bonds (distance) P-C4' energy: -65.600
flat angles C4'-P-C4' energy: -52.680
flat angles P-C4'-P energy: -48.025
tors. eta vs tors. theta energy: -28.004
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 366
Temperature: 1.300000
Total energy: -439.110308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.110308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.406151 (E_RNA)
where:
Base-Base interactions energy: -213.901
where: short stacking energy: -96.681
Base-Backbone interact. energy: -1.074
local terms energy: -224.430466
where:
bonds (distance) C4'-P energy: -61.956
bonds (distance) P-C4' energy: -62.472
flat angles C4'-P-C4' energy: -52.068
flat angles P-C4'-P energy: -32.017
tors. eta vs tors. theta energy: -15.917
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -428.467162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.467162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.065607 (E_RNA)
where:
Base-Base interactions energy: -232.011
where: short stacking energy: -103.633
Base-Backbone interact. energy: -0.110
local terms energy: -196.945188
where:
bonds (distance) C4'-P energy: -58.193
bonds (distance) P-C4' energy: -63.659
flat angles C4'-P-C4' energy: -43.536
flat angles P-C4'-P energy: -34.530
tors. eta vs tors. theta energy: 2.972
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -1029.496101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.496101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.864937 (E_RNA)
where:
Base-Base interactions energy: -657.074
where: short stacking energy: -290.699
Base-Backbone interact. energy: -2.406
local terms energy: -370.384518
where:
bonds (distance) C4'-P energy: -71.667
bonds (distance) P-C4' energy: -76.116
flat angles C4'-P-C4' energy: -84.497
flat angles P-C4'-P energy: -44.357
tors. eta vs tors. theta energy: -93.747
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 367
Temperature: 0.950000
Total energy: -1006.874922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.874922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.148060 (E_RNA)
where:
Base-Base interactions energy: -656.478
where: short stacking energy: -305.957
Base-Backbone interact. energy: -3.422
local terms energy: -347.247961
where:
bonds (distance) C4'-P energy: -68.995
bonds (distance) P-C4' energy: -69.142
flat angles C4'-P-C4' energy: -75.962
flat angles P-C4'-P energy: -41.056
tors. eta vs tors. theta energy: -92.092
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 367
Temperature: 1.000000
Total energy: -926.153770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.153770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.563958 (E_RNA)
where:
Base-Base interactions energy: -583.289
where: short stacking energy: -278.154
Base-Backbone interact. energy: -1.177
local terms energy: -342.097976
where:
bonds (distance) C4'-P energy: -64.631
bonds (distance) P-C4' energy: -65.272
flat angles C4'-P-C4' energy: -67.131
flat angles P-C4'-P energy: -55.722
tors. eta vs tors. theta energy: -89.341
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 367
Temperature: 1.050000
Total energy: -783.344943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.344943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.456697 (E_RNA)
where:
Base-Base interactions energy: -482.197
where: short stacking energy: -244.523
Base-Backbone interact. energy: 0.107
local terms energy: -301.366185
where:
bonds (distance) C4'-P energy: -65.618
bonds (distance) P-C4' energy: -67.222
flat angles C4'-P-C4' energy: -69.240
flat angles P-C4'-P energy: -42.828
tors. eta vs tors. theta energy: -56.458
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 367
Temperature: 1.100000
Total energy: -632.920222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.920222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.257836 (E_RNA)
where:
Base-Base interactions energy: -367.183
where: short stacking energy: -170.378
Base-Backbone interact. energy: 3.699
local terms energy: -269.774143
where:
bonds (distance) C4'-P energy: -66.424
bonds (distance) P-C4' energy: -57.160
flat angles C4'-P-C4' energy: -63.011
flat angles P-C4'-P energy: -43.667
tors. eta vs tors. theta energy: -39.512
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 367
Temperature: 1.150000
Total energy: -628.100424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.100424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.045255 (E_RNA)
where:
Base-Base interactions energy: -356.088
where: short stacking energy: -187.927
Base-Backbone interact. energy: 2.508
local terms energy: -275.465370
where:
bonds (distance) C4'-P energy: -74.732
bonds (distance) P-C4' energy: -70.158
flat angles C4'-P-C4' energy: -63.077
flat angles P-C4'-P energy: -33.473
tors. eta vs tors. theta energy: -34.026
Dist. restrs. and SS energy: 0.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 367
Temperature: 1.200000
Total energy: -519.027133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.027133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.778317 (E_RNA)
where:
Base-Base interactions energy: -271.580
where: short stacking energy: -149.900
Base-Backbone interact. energy: 0.239
local terms energy: -248.437781
where:
bonds (distance) C4'-P energy: -54.060
bonds (distance) P-C4' energy: -60.272
flat angles C4'-P-C4' energy: -58.455
flat angles P-C4'-P energy: -49.696
tors. eta vs tors. theta energy: -25.955
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 367
Temperature: 1.250000
Total energy: -508.797415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.797415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.044507 (E_RNA)
where:
Base-Base interactions energy: -298.928
where: short stacking energy: -141.491
Base-Backbone interact. energy: 2.713
local terms energy: -212.830171
where:
bonds (distance) C4'-P energy: -48.989
bonds (distance) P-C4' energy: -53.180
flat angles C4'-P-C4' energy: -58.646
flat angles P-C4'-P energy: -26.542
tors. eta vs tors. theta energy: -25.473
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 367
Temperature: 1.300000
Total energy: -467.906438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.906438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.132272 (E_RNA)
where:
Base-Base interactions energy: -266.338
where: short stacking energy: -131.399
Base-Backbone interact. energy: 0.791
local terms energy: -202.585534
where:
bonds (distance) C4'-P energy: -49.705
bonds (distance) P-C4' energy: -59.733
flat angles C4'-P-C4' energy: -42.828
flat angles P-C4'-P energy: -26.980
tors. eta vs tors. theta energy: -23.339
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -422.902613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.902613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.801364 (E_RNA)
where:
Base-Base interactions energy: -227.001
where: short stacking energy: -121.156
Base-Backbone interact. energy: -1.698
local terms energy: -195.101577
where:
bonds (distance) C4'-P energy: -49.106
bonds (distance) P-C4' energy: -58.062
flat angles C4'-P-C4' energy: -46.728
flat angles P-C4'-P energy: -22.965
tors. eta vs tors. theta energy: -18.241
Dist. restrs. and SS energy: 0.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -1044.601699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.601699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.846433 (E_RNA)
where:
Base-Base interactions energy: -668.596
where: short stacking energy: -317.851
Base-Backbone interact. energy: -1.345
local terms energy: -374.905170
where:
bonds (distance) C4'-P energy: -78.838
bonds (distance) P-C4' energy: -77.212
flat angles C4'-P-C4' energy: -72.732
flat angles P-C4'-P energy: -47.138
tors. eta vs tors. theta energy: -98.986
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 368
Temperature: 0.950000
Total energy: -1019.446699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.446699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.687704 (E_RNA)
where:
Base-Base interactions energy: -670.298
where: short stacking energy: -308.174
Base-Backbone interact. energy: -0.271
local terms energy: -349.118739
where:
bonds (distance) C4'-P energy: -66.865
bonds (distance) P-C4' energy: -69.385
flat angles C4'-P-C4' energy: -75.711
flat angles P-C4'-P energy: -44.959
tors. eta vs tors. theta energy: -92.199
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 368
Temperature: 1.000000
Total energy: -929.151332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.151332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.629158 (E_RNA)
where:
Base-Base interactions energy: -602.546
where: short stacking energy: -265.205
Base-Backbone interact. energy: -1.815
local terms energy: -325.268207
where:
bonds (distance) C4'-P energy: -64.538
bonds (distance) P-C4' energy: -70.996
flat angles C4'-P-C4' energy: -71.872
flat angles P-C4'-P energy: -40.412
tors. eta vs tors. theta energy: -77.451
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 368
Temperature: 1.050000
Total energy: -757.509714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.509714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.875712 (E_RNA)
where:
Base-Base interactions energy: -459.281
where: short stacking energy: -217.291
Base-Backbone interact. energy: -0.587
local terms energy: -298.007869
where:
bonds (distance) C4'-P energy: -67.954
bonds (distance) P-C4' energy: -70.687
flat angles C4'-P-C4' energy: -72.569
flat angles P-C4'-P energy: -25.676
tors. eta vs tors. theta energy: -61.121
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 368
Temperature: 1.100000
Total energy: -610.627724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.627724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.675043 (E_RNA)
where:
Base-Base interactions energy: -330.359
where: short stacking energy: -154.352
Base-Backbone interact. energy: -2.060
local terms energy: -278.255581
where:
bonds (distance) C4'-P energy: -68.039
bonds (distance) P-C4' energy: -61.022
flat angles C4'-P-C4' energy: -56.285
flat angles P-C4'-P energy: -51.796
tors. eta vs tors. theta energy: -41.114
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 368
Temperature: 1.150000
Total energy: -571.632460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.632460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.840956 (E_RNA)
where:
Base-Base interactions energy: -306.686
where: short stacking energy: -176.154
Base-Backbone interact. energy: 2.947
local terms energy: -268.102421
where:
bonds (distance) C4'-P energy: -52.989
bonds (distance) P-C4' energy: -62.406
flat angles C4'-P-C4' energy: -72.433
flat angles P-C4'-P energy: -43.999
tors. eta vs tors. theta energy: -36.275
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 368
Temperature: 1.200000
Total energy: -543.745718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.745718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.833805 (E_RNA)
where:
Base-Base interactions energy: -320.222
where: short stacking energy: -137.913
Base-Backbone interact. energy: -0.308
local terms energy: -223.304496
where:
bonds (distance) C4'-P energy: -64.016
bonds (distance) P-C4' energy: -58.112
flat angles C4'-P-C4' energy: -41.327
flat angles P-C4'-P energy: -38.754
tors. eta vs tors. theta energy: -21.095
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 368
Temperature: 1.250000
Total energy: -515.127791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.127791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.449942 (E_RNA)
where:
Base-Base interactions energy: -282.727
where: short stacking energy: -149.591
Base-Backbone interact. energy: -0.857
local terms energy: -231.865846
where:
bonds (distance) C4'-P energy: -56.563
bonds (distance) P-C4' energy: -56.082
flat angles C4'-P-C4' energy: -62.706
flat angles P-C4'-P energy: -31.679
tors. eta vs tors. theta energy: -24.835
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 368
Temperature: 1.300000
Total energy: -462.882701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.882701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.405813 (E_RNA)
where:
Base-Base interactions energy: -229.640
where: short stacking energy: -114.206
Base-Backbone interact. energy: -1.042
local terms energy: -232.724064
where:
bonds (distance) C4'-P energy: -59.739
bonds (distance) P-C4' energy: -67.334
flat angles C4'-P-C4' energy: -54.155
flat angles P-C4'-P energy: -33.375
tors. eta vs tors. theta energy: -18.121
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -433.580215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.580215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.213483 (E_RNA)
where:
Base-Base interactions energy: -239.961
where: short stacking energy: -112.493
Base-Backbone interact. energy: 0.414
local terms energy: -194.666626
where:
bonds (distance) C4'-P energy: -67.422
bonds (distance) P-C4' energy: -51.311
flat angles C4'-P-C4' energy: -43.101
flat angles P-C4'-P energy: -32.453
tors. eta vs tors. theta energy: -0.380
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -1035.466071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.466071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.693230 (E_RNA)
where:
Base-Base interactions energy: -695.924
where: short stacking energy: -331.065
Base-Backbone interact. energy: -0.430
local terms energy: -339.339666
where:
bonds (distance) C4'-P energy: -56.154
bonds (distance) P-C4' energy: -58.005
flat angles C4'-P-C4' energy: -73.488
flat angles P-C4'-P energy: -48.782
tors. eta vs tors. theta energy: -102.910
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 369
Temperature: 0.950000
Total energy: -1008.424775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.424775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.646886 (E_RNA)
where:
Base-Base interactions energy: -653.270
where: short stacking energy: -282.321
Base-Backbone interact. energy: 0.752
local terms energy: -356.129373
where:
bonds (distance) C4'-P energy: -74.293
bonds (distance) P-C4' energy: -78.474
flat angles C4'-P-C4' energy: -80.518
flat angles P-C4'-P energy: -45.777
tors. eta vs tors. theta energy: -77.069
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 369
Temperature: 1.000000
Total energy: -952.411232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.411232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.721904 (E_RNA)
where:
Base-Base interactions energy: -642.948
where: short stacking energy: -276.836
Base-Backbone interact. energy: -1.158
local terms energy: -308.616042
where:
bonds (distance) C4'-P energy: -51.991
bonds (distance) P-C4' energy: -57.674
flat angles C4'-P-C4' energy: -71.087
flat angles P-C4'-P energy: -46.267
tors. eta vs tors. theta energy: -81.597
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 369
Temperature: 1.050000
Total energy: -807.447320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.447320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.497096 (E_RNA)
where:
Base-Base interactions energy: -502.801
where: short stacking energy: -226.486
Base-Backbone interact. energy: -1.154
local terms energy: -303.542613
where:
bonds (distance) C4'-P energy: -72.519
bonds (distance) P-C4' energy: -57.972
flat angles C4'-P-C4' energy: -60.487
flat angles P-C4'-P energy: -50.607
tors. eta vs tors. theta energy: -61.957
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 369
Temperature: 1.100000
Total energy: -611.133167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.133167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.463708 (E_RNA)
where:
Base-Base interactions energy: -320.282
where: short stacking energy: -169.205
Base-Backbone interact. energy: -1.137
local terms energy: -290.045156
where:
bonds (distance) C4'-P energy: -78.444
bonds (distance) P-C4' energy: -62.180
flat angles C4'-P-C4' energy: -57.721
flat angles P-C4'-P energy: -44.050
tors. eta vs tors. theta energy: -47.650
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 369
Temperature: 1.150000
Total energy: -558.060227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.060227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.315773 (E_RNA)
where:
Base-Base interactions energy: -300.251
where: short stacking energy: -180.818
Base-Backbone interact. energy: -1.476
local terms energy: -256.588806
where:
bonds (distance) C4'-P energy: -58.782
bonds (distance) P-C4' energy: -60.758
flat angles C4'-P-C4' energy: -62.653
flat angles P-C4'-P energy: -30.337
tors. eta vs tors. theta energy: -44.058
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 369
Temperature: 1.200000
Total energy: -572.362809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.362809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.454113 (E_RNA)
where:
Base-Base interactions energy: -330.137
where: short stacking energy: -159.125
Base-Backbone interact. energy: 1.708
local terms energy: -244.025208
where:
bonds (distance) C4'-P energy: -68.331
bonds (distance) P-C4' energy: -49.444
flat angles C4'-P-C4' energy: -67.911
flat angles P-C4'-P energy: -32.020
tors. eta vs tors. theta energy: -26.320
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 369
Temperature: 1.250000
Total energy: -486.771017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.771017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.917264 (E_RNA)
where:
Base-Base interactions energy: -277.473
where: short stacking energy: -139.774
Base-Backbone interact. energy: -1.386
local terms energy: -208.058349
where:
bonds (distance) C4'-P energy: -61.199
bonds (distance) P-C4' energy: -50.473
flat angles C4'-P-C4' energy: -63.992
flat angles P-C4'-P energy: -29.707
tors. eta vs tors. theta energy: -2.687
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 369
Temperature: 1.300000
Total energy: -487.486072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.486072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.549340 (E_RNA)
where:
Base-Base interactions energy: -271.885
where: short stacking energy: -132.346
Base-Backbone interact. energy: -1.199
local terms energy: -214.465152
where:
bonds (distance) C4'-P energy: -52.490
bonds (distance) P-C4' energy: -57.730
flat angles C4'-P-C4' energy: -60.161
flat angles P-C4'-P energy: -34.545
tors. eta vs tors. theta energy: -9.539
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -437.695605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.695605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.238898 (E_RNA)
where:
Base-Base interactions energy: -236.712
where: short stacking energy: -120.612
Base-Backbone interact. energy: -1.775
local terms energy: -199.751871
where:
bonds (distance) C4'-P energy: -38.374
bonds (distance) P-C4' energy: -63.073
flat angles C4'-P-C4' energy: -60.038
flat angles P-C4'-P energy: -27.668
tors. eta vs tors. theta energy: -10.598
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -1067.718242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.718242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.150034 (E_RNA)
where:
Base-Base interactions energy: -690.897
where: short stacking energy: -322.203
Base-Backbone interact. energy: -0.399
local terms energy: -376.853642
where:
bonds (distance) C4'-P energy: -60.929
bonds (distance) P-C4' energy: -73.994
flat angles C4'-P-C4' energy: -84.422
flat angles P-C4'-P energy: -58.398
tors. eta vs tors. theta energy: -99.111
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 370
Temperature: 0.950000
Total energy: -1015.697068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.697068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.885948 (E_RNA)
where:
Base-Base interactions energy: -667.796
where: short stacking energy: -296.834
Base-Backbone interact. energy: -2.233
local terms energy: -345.857284
where:
bonds (distance) C4'-P energy: -64.362
bonds (distance) P-C4' energy: -70.199
flat angles C4'-P-C4' energy: -69.706
flat angles P-C4'-P energy: -38.340
tors. eta vs tors. theta energy: -103.250
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 370
Temperature: 1.000000
Total energy: -897.555135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.555135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.731029 (E_RNA)
where:
Base-Base interactions energy: -575.620
where: short stacking energy: -240.023
Base-Backbone interact. energy: -2.239
local terms energy: -319.871971
where:
bonds (distance) C4'-P energy: -58.745
bonds (distance) P-C4' energy: -71.860
flat angles C4'-P-C4' energy: -68.985
flat angles P-C4'-P energy: -52.343
tors. eta vs tors. theta energy: -67.939
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 370
Temperature: 1.050000
Total energy: -760.360401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.360401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.422225 (E_RNA)
where:
Base-Base interactions energy: -448.720
where: short stacking energy: -233.467
Base-Backbone interact. energy: -0.736
local terms energy: -310.966649
where:
bonds (distance) C4'-P energy: -64.605
bonds (distance) P-C4' energy: -58.282
flat angles C4'-P-C4' energy: -69.464
flat angles P-C4'-P energy: -44.476
tors. eta vs tors. theta energy: -74.140
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 370
Temperature: 1.100000
Total energy: -652.097159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.097159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.492159 (E_RNA)
where:
Base-Base interactions energy: -403.517
where: short stacking energy: -189.007
Base-Backbone interact. energy: -1.735
local terms energy: -247.240149
where:
bonds (distance) C4'-P energy: -54.236
bonds (distance) P-C4' energy: -55.492
flat angles C4'-P-C4' energy: -61.221
flat angles P-C4'-P energy: -36.435
tors. eta vs tors. theta energy: -39.855
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 370
Temperature: 1.150000
Total energy: -613.200371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.200371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.553085 (E_RNA)
where:
Base-Base interactions energy: -348.916
where: short stacking energy: -160.632
Base-Backbone interact. energy: -1.623
local terms energy: -263.014079
where:
bonds (distance) C4'-P energy: -57.466
bonds (distance) P-C4' energy: -63.700
flat angles C4'-P-C4' energy: -76.029
flat angles P-C4'-P energy: -39.654
tors. eta vs tors. theta energy: -26.165
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 370
Temperature: 1.200000
Total energy: -541.041783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.041783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.196160 (E_RNA)
where:
Base-Base interactions energy: -308.457
where: short stacking energy: -150.699
Base-Backbone interact. energy: -0.021
local terms energy: -232.718319
where:
bonds (distance) C4'-P energy: -65.120
bonds (distance) P-C4' energy: -64.256
flat angles C4'-P-C4' energy: -55.845
flat angles P-C4'-P energy: -30.072
tors. eta vs tors. theta energy: -17.425
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 370
Temperature: 1.250000
Total energy: -504.980311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.980311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.277049 (E_RNA)
where:
Base-Base interactions energy: -288.535
where: short stacking energy: -139.401
Base-Backbone interact. energy: -1.799
local terms energy: -214.942210
where:
bonds (distance) C4'-P energy: -54.119
bonds (distance) P-C4' energy: -57.253
flat angles C4'-P-C4' energy: -51.028
flat angles P-C4'-P energy: -33.916
tors. eta vs tors. theta energy: -18.626
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 370
Temperature: 1.300000
Total energy: -459.331033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.331033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.218435 (E_RNA)
where:
Base-Base interactions energy: -254.413
where: short stacking energy: -122.937
Base-Backbone interact. energy: -0.398
local terms energy: -205.407973
where:
bonds (distance) C4'-P energy: -53.420
bonds (distance) P-C4' energy: -56.798
flat angles C4'-P-C4' energy: -53.162
flat angles P-C4'-P energy: -39.675
tors. eta vs tors. theta energy: -2.354
Dist. restrs. and SS energy: 0.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -416.324193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.324193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.766700 (E_RNA)
where:
Base-Base interactions energy: -215.365
where: short stacking energy: -104.730
Base-Backbone interact. energy: 1.350
local terms energy: -202.751898
where:
bonds (distance) C4'-P energy: -56.861
bonds (distance) P-C4' energy: -64.864
flat angles C4'-P-C4' energy: -52.070
flat angles P-C4'-P energy: -27.744
tors. eta vs tors. theta energy: -1.212
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -1039.631049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.631049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.815534 (E_RNA)
where:
Base-Base interactions energy: -668.651
where: short stacking energy: -307.376
Base-Backbone interact. energy: -0.032
local terms energy: -371.133064
where:
bonds (distance) C4'-P energy: -66.518
bonds (distance) P-C4' energy: -74.513
flat angles C4'-P-C4' energy: -84.466
flat angles P-C4'-P energy: -46.078
tors. eta vs tors. theta energy: -99.557
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 371
Temperature: 0.950000
Total energy: -1031.867673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.867673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.006937 (E_RNA)
where:
Base-Base interactions energy: -666.959
where: short stacking energy: -327.475
Base-Backbone interact. energy: -2.247
local terms energy: -362.800725
where:
bonds (distance) C4'-P energy: -63.901
bonds (distance) P-C4' energy: -69.477
flat angles C4'-P-C4' energy: -72.656
flat angles P-C4'-P energy: -49.869
tors. eta vs tors. theta energy: -106.897
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 371
Temperature: 1.000000
Total energy: -914.956771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.956771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.980390 (E_RNA)
where:
Base-Base interactions energy: -605.532
where: short stacking energy: -277.844
Base-Backbone interact. energy: -0.198
local terms energy: -309.250482
where:
bonds (distance) C4'-P energy: -62.334
bonds (distance) P-C4' energy: -62.266
flat angles C4'-P-C4' energy: -75.630
flat angles P-C4'-P energy: -30.684
tors. eta vs tors. theta energy: -78.337
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 371
Temperature: 1.050000
Total energy: -778.251936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.251936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.624377 (E_RNA)
where:
Base-Base interactions energy: -471.504
where: short stacking energy: -231.458
Base-Backbone interact. energy: -0.487
local terms energy: -306.634004
where:
bonds (distance) C4'-P energy: -61.371
bonds (distance) P-C4' energy: -65.443
flat angles C4'-P-C4' energy: -67.090
flat angles P-C4'-P energy: -45.137
tors. eta vs tors. theta energy: -67.592
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 371
Temperature: 1.100000
Total energy: -630.126890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.126890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.461186 (E_RNA)
where:
Base-Base interactions energy: -364.326
where: short stacking energy: -187.392
Base-Backbone interact. energy: 4.115
local terms energy: -270.250576
where:
bonds (distance) C4'-P energy: -64.288
bonds (distance) P-C4' energy: -65.167
flat angles C4'-P-C4' energy: -61.886
flat angles P-C4'-P energy: -48.624
tors. eta vs tors. theta energy: -30.286
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 371
Temperature: 1.150000
Total energy: -590.785683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.785683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.875800 (E_RNA)
where:
Base-Base interactions energy: -330.640
where: short stacking energy: -154.210
Base-Backbone interact. energy: -2.386
local terms energy: -257.850280
where:
bonds (distance) C4'-P energy: -73.562
bonds (distance) P-C4' energy: -56.701
flat angles C4'-P-C4' energy: -58.375
flat angles P-C4'-P energy: -40.920
tors. eta vs tors. theta energy: -28.293
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 371
Temperature: 1.200000
Total energy: -533.652210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.652210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.206871 (E_RNA)
where:
Base-Base interactions energy: -284.993
where: short stacking energy: -150.861
Base-Backbone interact. energy: -0.505
local terms energy: -248.708870
where:
bonds (distance) C4'-P energy: -56.968
bonds (distance) P-C4' energy: -60.600
flat angles C4'-P-C4' energy: -61.430
flat angles P-C4'-P energy: -37.026
tors. eta vs tors. theta energy: -32.685
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 371
Temperature: 1.250000
Total energy: -519.668180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.668180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.847170 (E_RNA)
where:
Base-Base interactions energy: -289.860
where: short stacking energy: -139.501
Base-Backbone interact. energy: 0.994
local terms energy: -230.981799
where:
bonds (distance) C4'-P energy: -58.840
bonds (distance) P-C4' energy: -62.462
flat angles C4'-P-C4' energy: -54.573
flat angles P-C4'-P energy: -37.217
tors. eta vs tors. theta energy: -17.890
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 371
Temperature: 1.300000
Total energy: -451.369605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.369605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.936159 (E_RNA)
where:
Base-Base interactions energy: -243.374
where: short stacking energy: -119.283
Base-Backbone interact. energy: -2.155
local terms energy: -206.406731
where:
bonds (distance) C4'-P energy: -35.359
bonds (distance) P-C4' energy: -52.766
flat angles C4'-P-C4' energy: -54.699
flat angles P-C4'-P energy: -42.931
tors. eta vs tors. theta energy: -20.652
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -429.733139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.733139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.828339 (E_RNA)
where:
Base-Base interactions energy: -239.730
where: short stacking energy: -117.857
Base-Backbone interact. energy: 2.415
local terms energy: -192.512660
where:
bonds (distance) C4'-P energy: -52.682
bonds (distance) P-C4' energy: -60.328
flat angles C4'-P-C4' energy: -49.728
flat angles P-C4'-P energy: -27.301
tors. eta vs tors. theta energy: -2.474
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -1027.739620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.739620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.008206 (E_RNA)
where:
Base-Base interactions energy: -677.651
where: short stacking energy: -310.586
Base-Backbone interact. energy: -0.938
local terms energy: -349.419486
where:
bonds (distance) C4'-P energy: -59.296
bonds (distance) P-C4' energy: -62.798
flat angles C4'-P-C4' energy: -78.304
flat angles P-C4'-P energy: -49.723
tors. eta vs tors. theta energy: -99.298
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 372
Temperature: 0.950000
Total energy: -1033.485439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.485439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.894628 (E_RNA)
where:
Base-Base interactions energy: -659.999
where: short stacking energy: -314.357
Base-Backbone interact. energy: -1.666
local terms energy: -372.229635
where:
bonds (distance) C4'-P energy: -63.903
bonds (distance) P-C4' energy: -77.086
flat angles C4'-P-C4' energy: -82.407
flat angles P-C4'-P energy: -55.709
tors. eta vs tors. theta energy: -93.125
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 372
Temperature: 1.000000
Total energy: -921.378185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.378185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.667645 (E_RNA)
where:
Base-Base interactions energy: -593.772
where: short stacking energy: -289.741
Base-Backbone interact. energy: -0.430
local terms energy: -327.465775
where:
bonds (distance) C4'-P energy: -57.383
bonds (distance) P-C4' energy: -65.783
flat angles C4'-P-C4' energy: -67.069
flat angles P-C4'-P energy: -57.236
tors. eta vs tors. theta energy: -79.995
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 372
Temperature: 1.050000
Total energy: -815.381659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.381659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.543924 (E_RNA)
where:
Base-Base interactions energy: -504.114
where: short stacking energy: -238.528
Base-Backbone interact. energy: -1.935
local terms energy: -309.494310
where:
bonds (distance) C4'-P energy: -51.317
bonds (distance) P-C4' energy: -71.520
flat angles C4'-P-C4' energy: -64.479
flat angles P-C4'-P energy: -55.027
tors. eta vs tors. theta energy: -67.150
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 372
Temperature: 1.100000
Total energy: -673.154324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.154324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.479755 (E_RNA)
where:
Base-Base interactions energy: -416.807
where: short stacking energy: -188.890
Base-Backbone interact. energy: -1.147
local terms energy: -255.525671
where:
bonds (distance) C4'-P energy: -52.229
bonds (distance) P-C4' energy: -56.814
flat angles C4'-P-C4' energy: -62.294
flat angles P-C4'-P energy: -45.442
tors. eta vs tors. theta energy: -38.747
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 372
Temperature: 1.150000
Total energy: -608.903219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.903219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.264544 (E_RNA)
where:
Base-Base interactions energy: -360.061
where: short stacking energy: -169.511
Base-Backbone interact. energy: -1.235
local terms energy: -247.968179
where:
bonds (distance) C4'-P energy: -51.020
bonds (distance) P-C4' energy: -58.171
flat angles C4'-P-C4' energy: -59.490
flat angles P-C4'-P energy: -41.743
tors. eta vs tors. theta energy: -37.544
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 372
Temperature: 1.200000
Total energy: -542.086078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.086078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.555871 (E_RNA)
where:
Base-Base interactions energy: -309.799
where: short stacking energy: -152.903
Base-Backbone interact. energy: -1.728
local terms energy: -231.028622
where:
bonds (distance) C4'-P energy: -51.042
bonds (distance) P-C4' energy: -65.527
flat angles C4'-P-C4' energy: -56.266
flat angles P-C4'-P energy: -34.412
tors. eta vs tors. theta energy: -23.782
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 372
Temperature: 1.250000
Total energy: -483.866945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.866945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.162117 (E_RNA)
where:
Base-Base interactions energy: -273.948
where: short stacking energy: -132.427
Base-Backbone interact. energy: -0.768
local terms energy: -209.446244
where:
bonds (distance) C4'-P energy: -39.313
bonds (distance) P-C4' energy: -66.075
flat angles C4'-P-C4' energy: -55.533
flat angles P-C4'-P energy: -32.496
tors. eta vs tors. theta energy: -16.029
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 372
Temperature: 1.300000
Total energy: -458.370157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.370157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.788558 (E_RNA)
where:
Base-Base interactions energy: -234.720
where: short stacking energy: -105.165
Base-Backbone interact. energy: -0.301
local terms energy: -223.767408
where:
bonds (distance) C4'-P energy: -64.740
bonds (distance) P-C4' energy: -58.511
flat angles C4'-P-C4' energy: -57.100
flat angles P-C4'-P energy: -27.035
tors. eta vs tors. theta energy: -16.381
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -411.267272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.267272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.318962 (E_RNA)
where:
Base-Base interactions energy: -217.087
where: short stacking energy: -95.778
Base-Backbone interact. energy: -1.033
local terms energy: -193.199172
where:
bonds (distance) C4'-P energy: -50.902
bonds (distance) P-C4' energy: -62.739
flat angles C4'-P-C4' energy: -42.627
flat angles P-C4'-P energy: -32.584
tors. eta vs tors. theta energy: -4.348
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -1030.154970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.154970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.226536 (E_RNA)
where:
Base-Base interactions energy: -677.083
where: short stacking energy: -317.594
Base-Backbone interact. energy: -0.840
local terms energy: -352.303878
where:
bonds (distance) C4'-P energy: -59.504
bonds (distance) P-C4' energy: -66.652
flat angles C4'-P-C4' energy: -68.540
flat angles P-C4'-P energy: -56.567
tors. eta vs tors. theta energy: -101.040
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 373
Temperature: 0.950000
Total energy: -1016.170227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.170227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.446339 (E_RNA)
where:
Base-Base interactions energy: -679.916
where: short stacking energy: -311.123
Base-Backbone interact. energy: 2.320
local terms energy: -338.850646
where:
bonds (distance) C4'-P energy: -64.895
bonds (distance) P-C4' energy: -64.968
flat angles C4'-P-C4' energy: -73.536
flat angles P-C4'-P energy: -47.141
tors. eta vs tors. theta energy: -88.311
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 373
Temperature: 1.000000
Total energy: -924.435371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.435371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.557056 (E_RNA)
where:
Base-Base interactions energy: -596.316
where: short stacking energy: -269.807
Base-Backbone interact. energy: 1.898
local terms energy: -330.138567
where:
bonds (distance) C4'-P energy: -67.158
bonds (distance) P-C4' energy: -71.199
flat angles C4'-P-C4' energy: -67.251
flat angles P-C4'-P energy: -48.837
tors. eta vs tors. theta energy: -75.695
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 373
Temperature: 1.050000
Total energy: -795.817690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.817690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.277329 (E_RNA)
where:
Base-Base interactions energy: -485.386
where: short stacking energy: -253.795
Base-Backbone interact. energy: -1.009
local terms energy: -309.882443
where:
bonds (distance) C4'-P energy: -61.919
bonds (distance) P-C4' energy: -71.894
flat angles C4'-P-C4' energy: -70.760
flat angles P-C4'-P energy: -37.840
tors. eta vs tors. theta energy: -67.468
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 373
Temperature: 1.100000
Total energy: -687.718592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.718592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.776670 (E_RNA)
where:
Base-Base interactions energy: -409.912
where: short stacking energy: -191.747
Base-Backbone interact. energy: 2.416
local terms energy: -280.281148
where:
bonds (distance) C4'-P energy: -59.581
bonds (distance) P-C4' energy: -65.755
flat angles C4'-P-C4' energy: -72.060
flat angles P-C4'-P energy: -41.242
tors. eta vs tors. theta energy: -41.643
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 373
Temperature: 1.150000
Total energy: -631.870331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.870331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.935175 (E_RNA)
where:
Base-Base interactions energy: -352.282
where: short stacking energy: -164.262
Base-Backbone interact. energy: 0.715
local terms energy: -280.367451
where:
bonds (distance) C4'-P energy: -52.872
bonds (distance) P-C4' energy: -74.712
flat angles C4'-P-C4' energy: -70.391
flat angles P-C4'-P energy: -37.377
tors. eta vs tors. theta energy: -45.015
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 373
Temperature: 1.200000
Total energy: -512.033360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.033360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.090491 (E_RNA)
where:
Base-Base interactions energy: -286.879
where: short stacking energy: -137.951
Base-Backbone interact. energy: 0.199
local terms energy: -225.410465
where:
bonds (distance) C4'-P energy: -49.794
bonds (distance) P-C4' energy: -55.491
flat angles C4'-P-C4' energy: -59.161
flat angles P-C4'-P energy: -46.608
tors. eta vs tors. theta energy: -14.357
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 373
Temperature: 1.250000
Total energy: -475.472045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.472045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.160400 (E_RNA)
where:
Base-Base interactions energy: -242.418
where: short stacking energy: -133.082
Base-Backbone interact. energy: -0.216
local terms energy: -233.526422
where:
bonds (distance) C4'-P energy: -59.610
bonds (distance) P-C4' energy: -55.891
flat angles C4'-P-C4' energy: -61.478
flat angles P-C4'-P energy: -33.949
tors. eta vs tors. theta energy: -22.598
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 373
Temperature: 1.300000
Total energy: -481.914563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.914563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.438036 (E_RNA)
where:
Base-Base interactions energy: -267.925
where: short stacking energy: -133.360
Base-Backbone interact. energy: -1.266
local terms energy: -213.246395
where:
bonds (distance) C4'-P energy: -54.414
bonds (distance) P-C4' energy: -56.261
flat angles C4'-P-C4' energy: -53.731
flat angles P-C4'-P energy: -31.713
tors. eta vs tors. theta energy: -17.128
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -430.363844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.363844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.482463 (E_RNA)
where:
Base-Base interactions energy: -233.622
where: short stacking energy: -119.687
Base-Backbone interact. energy: -1.239
local terms energy: -195.621092
where:
bonds (distance) C4'-P energy: -51.566
bonds (distance) P-C4' energy: -65.412
flat angles C4'-P-C4' energy: -49.271
flat angles P-C4'-P energy: -30.194
tors. eta vs tors. theta energy: 0.822
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -1042.398268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.398268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.604226 (E_RNA)
where:
Base-Base interactions energy: -673.735
where: short stacking energy: -307.617
Base-Backbone interact. energy: -1.091
local terms energy: -367.777924
where:
bonds (distance) C4'-P energy: -69.866
bonds (distance) P-C4' energy: -74.973
flat angles C4'-P-C4' energy: -72.770
flat angles P-C4'-P energy: -52.649
tors. eta vs tors. theta energy: -97.520
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 374
Temperature: 0.950000
Total energy: -1008.644473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.644473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.906599 (E_RNA)
where:
Base-Base interactions energy: -659.891
where: short stacking energy: -281.441
Base-Backbone interact. energy: -1.579
local terms energy: -347.436543
where:
bonds (distance) C4'-P energy: -62.300
bonds (distance) P-C4' energy: -74.944
flat angles C4'-P-C4' energy: -75.983
flat angles P-C4'-P energy: -49.500
tors. eta vs tors. theta energy: -84.709
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 374
Temperature: 1.000000
Total energy: -931.641835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.641835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.679865 (E_RNA)
where:
Base-Base interactions energy: -593.369
where: short stacking energy: -264.070
Base-Backbone interact. energy: -1.695
local terms energy: -336.616395
where:
bonds (distance) C4'-P energy: -63.038
bonds (distance) P-C4' energy: -75.481
flat angles C4'-P-C4' energy: -67.382
flat angles P-C4'-P energy: -52.031
tors. eta vs tors. theta energy: -78.684
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 374
Temperature: 1.050000
Total energy: -838.197167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.197167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.229021 (E_RNA)
where:
Base-Base interactions energy: -534.736
where: short stacking energy: -239.615
Base-Backbone interact. energy: -2.556
local terms energy: -300.936845
where:
bonds (distance) C4'-P energy: -69.689
bonds (distance) P-C4' energy: -57.034
flat angles C4'-P-C4' energy: -65.390
flat angles P-C4'-P energy: -42.988
tors. eta vs tors. theta energy: -65.835
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 374
Temperature: 1.100000
Total energy: -649.540900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.540900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.116305 (E_RNA)
where:
Base-Base interactions energy: -379.199
where: short stacking energy: -196.058
Base-Backbone interact. energy: -0.060
local terms energy: -270.857643
where:
bonds (distance) C4'-P energy: -52.053
bonds (distance) P-C4' energy: -61.183
flat angles C4'-P-C4' energy: -66.352
flat angles P-C4'-P energy: -43.027
tors. eta vs tors. theta energy: -48.242
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 374
Temperature: 1.150000
Total energy: -581.014456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.014456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.528821 (E_RNA)
where:
Base-Base interactions energy: -321.143
where: short stacking energy: -170.940
Base-Backbone interact. energy: -0.478
local terms energy: -259.907687
where:
bonds (distance) C4'-P energy: -51.812
bonds (distance) P-C4' energy: -71.230
flat angles C4'-P-C4' energy: -62.402
flat angles P-C4'-P energy: -38.348
tors. eta vs tors. theta energy: -36.115
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 374
Temperature: 1.200000
Total energy: -527.332778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.332778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.262108 (E_RNA)
where:
Base-Base interactions energy: -283.320
where: short stacking energy: -145.756
Base-Backbone interact. energy: -2.886
local terms energy: -242.056350
where:
bonds (distance) C4'-P energy: -57.079
bonds (distance) P-C4' energy: -55.188
flat angles C4'-P-C4' energy: -56.690
flat angles P-C4'-P energy: -45.783
tors. eta vs tors. theta energy: -27.317
Dist. restrs. and SS energy: 0.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 374
Temperature: 1.250000
Total energy: -470.101018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.101018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.339246 (E_RNA)
where:
Base-Base interactions energy: -253.588
where: short stacking energy: -126.858
Base-Backbone interact. energy: 1.131
local terms energy: -217.881867
where:
bonds (distance) C4'-P energy: -62.027
bonds (distance) P-C4' energy: -56.516
flat angles C4'-P-C4' energy: -52.628
flat angles P-C4'-P energy: -35.722
tors. eta vs tors. theta energy: -10.989
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 374
Temperature: 1.300000
Total energy: -465.450360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.450360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.244028 (E_RNA)
where:
Base-Base interactions energy: -261.719
where: short stacking energy: -134.662
Base-Backbone interact. energy: -0.019
local terms energy: -204.505619
where:
bonds (distance) C4'-P energy: -59.784
bonds (distance) P-C4' energy: -44.470
flat angles C4'-P-C4' energy: -61.855
flat angles P-C4'-P energy: -25.471
tors. eta vs tors. theta energy: -12.925
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -436.973552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.973552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.547924 (E_RNA)
where:
Base-Base interactions energy: -222.319
where: short stacking energy: -111.340
Base-Backbone interact. energy: -1.418
local terms energy: -213.810318
where:
bonds (distance) C4'-P energy: -62.555
bonds (distance) P-C4' energy: -72.992
flat angles C4'-P-C4' energy: -52.497
flat angles P-C4'-P energy: -25.218
tors. eta vs tors. theta energy: -0.548
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -1043.878311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.878311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.891799 (E_RNA)
where:
Base-Base interactions energy: -677.828
where: short stacking energy: -319.547
Base-Backbone interact. energy: -0.269
local terms energy: -365.794684
where:
bonds (distance) C4'-P energy: -71.114
bonds (distance) P-C4' energy: -68.255
flat angles C4'-P-C4' energy: -70.931
flat angles P-C4'-P energy: -58.113
tors. eta vs tors. theta energy: -97.382
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 375
Temperature: 0.950000
Total energy: -1003.527201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.527201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.563861 (E_RNA)
where:
Base-Base interactions energy: -674.159
where: short stacking energy: -274.826
Base-Backbone interact. energy: -2.931
local terms energy: -326.473401
where:
bonds (distance) C4'-P energy: -58.674
bonds (distance) P-C4' energy: -65.836
flat angles C4'-P-C4' energy: -76.280
flat angles P-C4'-P energy: -45.635
tors. eta vs tors. theta energy: -80.048
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 375
Temperature: 1.000000
Total energy: -905.214241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.214241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.306738 (E_RNA)
where:
Base-Base interactions energy: -592.004
where: short stacking energy: -268.398
Base-Backbone interact. energy: -1.818
local terms energy: -311.485059
where:
bonds (distance) C4'-P energy: -72.535
bonds (distance) P-C4' energy: -48.640
flat angles C4'-P-C4' energy: -68.078
flat angles P-C4'-P energy: -46.568
tors. eta vs tors. theta energy: -75.664
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 375
Temperature: 1.050000
Total energy: -860.760079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.760079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.092385 (E_RNA)
where:
Base-Base interactions energy: -545.740
where: short stacking energy: -259.358
Base-Backbone interact. energy: -1.939
local terms energy: -313.412535
where:
bonds (distance) C4'-P energy: -61.837
bonds (distance) P-C4' energy: -74.567
flat angles C4'-P-C4' energy: -65.614
flat angles P-C4'-P energy: -44.301
tors. eta vs tors. theta energy: -67.094
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 375
Temperature: 1.100000
Total energy: -706.611720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.611720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.031158 (E_RNA)
where:
Base-Base interactions energy: -425.001
where: short stacking energy: -201.412
Base-Backbone interact. energy: -1.392
local terms energy: -280.638840
where:
bonds (distance) C4'-P energy: -57.166
bonds (distance) P-C4' energy: -65.337
flat angles C4'-P-C4' energy: -69.505
flat angles P-C4'-P energy: -31.306
tors. eta vs tors. theta energy: -57.324
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 375
Temperature: 1.150000
Total energy: -553.986359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.986359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.288617 (E_RNA)
where:
Base-Base interactions energy: -283.644
where: short stacking energy: -163.096
Base-Backbone interact. energy: -1.519
local terms energy: -269.125223
where:
bonds (distance) C4'-P energy: -69.855
bonds (distance) P-C4' energy: -68.726
flat angles C4'-P-C4' energy: -61.559
flat angles P-C4'-P energy: -40.493
tors. eta vs tors. theta energy: -28.492
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 375
Temperature: 1.200000
Total energy: -549.120279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.120279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.919614 (E_RNA)
where:
Base-Base interactions energy: -285.259
where: short stacking energy: -155.443
Base-Backbone interact. energy: 3.609
local terms energy: -268.269497
where:
bonds (distance) C4'-P energy: -54.878
bonds (distance) P-C4' energy: -72.078
flat angles C4'-P-C4' energy: -70.831
flat angles P-C4'-P energy: -38.161
tors. eta vs tors. theta energy: -32.322
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 375
Temperature: 1.250000
Total energy: -526.605261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.605261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.016166 (E_RNA)
where:
Base-Base interactions energy: -302.023
where: short stacking energy: -134.656
Base-Backbone interact. energy: 1.194
local terms energy: -226.187839
where:
bonds (distance) C4'-P energy: -67.028
bonds (distance) P-C4' energy: -59.658
flat angles C4'-P-C4' energy: -51.636
flat angles P-C4'-P energy: -26.172
tors. eta vs tors. theta energy: -21.693
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 375
Temperature: 1.300000
Total energy: -478.221241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.221241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.004659 (E_RNA)
where:
Base-Base interactions energy: -257.093
where: short stacking energy: -120.293
Base-Backbone interact. energy: -0.207
local terms energy: -221.704339
where:
bonds (distance) C4'-P energy: -53.993
bonds (distance) P-C4' energy: -62.847
flat angles C4'-P-C4' energy: -59.480
flat angles P-C4'-P energy: -33.509
tors. eta vs tors. theta energy: -11.876
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -412.674912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.674912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.150557 (E_RNA)
where:
Base-Base interactions energy: -208.332
where: short stacking energy: -109.299
Base-Backbone interact. energy: -0.021
local terms energy: -204.797975
where:
bonds (distance) C4'-P energy: -51.958
bonds (distance) P-C4' energy: -56.095
flat angles C4'-P-C4' energy: -51.568
flat angles P-C4'-P energy: -36.542
tors. eta vs tors. theta energy: -8.635
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -1054.995759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.995759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.072899 (E_RNA)
where:
Base-Base interactions energy: -697.398
where: short stacking energy: -302.836
Base-Backbone interact. energy: -1.347
local terms energy: -356.327515
where:
bonds (distance) C4'-P energy: -74.747
bonds (distance) P-C4' energy: -68.258
flat angles C4'-P-C4' energy: -73.316
flat angles P-C4'-P energy: -50.324
tors. eta vs tors. theta energy: -89.682
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 376
Temperature: 0.950000
Total energy: -1001.550045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.550045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.604926 (E_RNA)
where:
Base-Base interactions energy: -653.033
where: short stacking energy: -295.648
Base-Backbone interact. energy: -1.306
local terms energy: -347.265248
where:
bonds (distance) C4'-P energy: -69.231
bonds (distance) P-C4' energy: -72.187
flat angles C4'-P-C4' energy: -72.484
flat angles P-C4'-P energy: -43.222
tors. eta vs tors. theta energy: -90.141
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 376
Temperature: 1.000000
Total energy: -868.963287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.963287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.201515 (E_RNA)
where:
Base-Base interactions energy: -540.047
where: short stacking energy: -258.553
Base-Backbone interact. energy: -1.597
local terms energy: -327.557832
where:
bonds (distance) C4'-P energy: -60.970
bonds (distance) P-C4' energy: -73.689
flat angles C4'-P-C4' energy: -70.683
flat angles P-C4'-P energy: -45.458
tors. eta vs tors. theta energy: -76.757
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 376
Temperature: 1.050000
Total energy: -867.146762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.146762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.302130 (E_RNA)
where:
Base-Base interactions energy: -553.752
where: short stacking energy: -242.095
Base-Backbone interact. energy: -1.373
local terms energy: -312.177299
where:
bonds (distance) C4'-P energy: -65.513
bonds (distance) P-C4' energy: -59.172
flat angles C4'-P-C4' energy: -65.530
flat angles P-C4'-P energy: -49.484
tors. eta vs tors. theta energy: -72.478
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 376
Temperature: 1.100000
Total energy: -681.134591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.134591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.287325 (E_RNA)
where:
Base-Base interactions energy: -423.502
where: short stacking energy: -182.415
Base-Backbone interact. energy: 0.399
local terms energy: -258.184162
where:
bonds (distance) C4'-P energy: -60.932
bonds (distance) P-C4' energy: -56.602
flat angles C4'-P-C4' energy: -56.620
flat angles P-C4'-P energy: -50.209
tors. eta vs tors. theta energy: -33.821
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 376
Temperature: 1.150000
Total energy: -558.150993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.150993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.311761 (E_RNA)
where:
Base-Base interactions energy: -292.771
where: short stacking energy: -138.831
Base-Backbone interact. energy: -0.410
local terms energy: -265.130381
where:
bonds (distance) C4'-P energy: -67.978
bonds (distance) P-C4' energy: -62.920
flat angles C4'-P-C4' energy: -68.747
flat angles P-C4'-P energy: -37.284
tors. eta vs tors. theta energy: -28.201
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 376
Temperature: 1.200000
Total energy: -560.536083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.536083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.827717 (E_RNA)
where:
Base-Base interactions energy: -309.089
where: short stacking energy: -165.521
Base-Backbone interact. energy: -0.909
local terms energy: -250.828975
where:
bonds (distance) C4'-P energy: -56.201
bonds (distance) P-C4' energy: -64.280
flat angles C4'-P-C4' energy: -60.388
flat angles P-C4'-P energy: -36.808
tors. eta vs tors. theta energy: -33.152
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 376
Temperature: 1.250000
Total energy: -453.993750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.993750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.024875 (E_RNA)
where:
Base-Base interactions energy: -268.895
where: short stacking energy: -115.664
Base-Backbone interact. energy: -2.166
local terms energy: -183.964254
where:
bonds (distance) C4'-P energy: -51.161
bonds (distance) P-C4' energy: -55.985
flat angles C4'-P-C4' energy: -39.546
flat angles P-C4'-P energy: -34.369
tors. eta vs tors. theta energy: -2.903
Dist. restrs. and SS energy: 1.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 376
Temperature: 1.300000
Total energy: -472.643212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.643212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.256735 (E_RNA)
where:
Base-Base interactions energy: -249.410
where: short stacking energy: -118.528
Base-Backbone interact. energy: 1.114
local terms energy: -224.961460
where:
bonds (distance) C4'-P energy: -54.931
bonds (distance) P-C4' energy: -58.674
flat angles C4'-P-C4' energy: -64.675
flat angles P-C4'-P energy: -36.222
tors. eta vs tors. theta energy: -10.459
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -413.801402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.801402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.697240 (E_RNA)
where:
Base-Base interactions energy: -204.370
where: short stacking energy: -104.069
Base-Backbone interact. energy: 3.764
local terms energy: -214.092051
where:
bonds (distance) C4'-P energy: -66.013
bonds (distance) P-C4' energy: -64.468
flat angles C4'-P-C4' energy: -48.575
flat angles P-C4'-P energy: -34.399
tors. eta vs tors. theta energy: -0.637
Dist. restrs. and SS energy: 0.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -1051.008140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.008140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.248331 (E_RNA)
where:
Base-Base interactions energy: -709.830
where: short stacking energy: -306.086
Base-Backbone interact. energy: -1.075
local terms energy: -340.343308
where:
bonds (distance) C4'-P energy: -65.314
bonds (distance) P-C4' energy: -71.076
flat angles C4'-P-C4' energy: -73.005
flat angles P-C4'-P energy: -40.578
tors. eta vs tors. theta energy: -90.371
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 377
Temperature: 0.950000
Total energy: -1014.515630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.515630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.693888 (E_RNA)
where:
Base-Base interactions energy: -667.350
where: short stacking energy: -296.438
Base-Backbone interact. energy: -2.109
local terms energy: -345.234998
where:
bonds (distance) C4'-P energy: -67.572
bonds (distance) P-C4' energy: -66.620
flat angles C4'-P-C4' energy: -86.653
flat angles P-C4'-P energy: -44.097
tors. eta vs tors. theta energy: -80.294
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 377
Temperature: 1.000000
Total energy: -873.245012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.245012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.587262 (E_RNA)
where:
Base-Base interactions energy: -565.925
where: short stacking energy: -253.211
Base-Backbone interact. energy: 0.075
local terms energy: -307.737297
where:
bonds (distance) C4'-P energy: -69.583
bonds (distance) P-C4' energy: -62.107
flat angles C4'-P-C4' energy: -66.259
flat angles P-C4'-P energy: -40.835
tors. eta vs tors. theta energy: -68.953
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 377
Temperature: 1.050000
Total energy: -856.218801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.218801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.624428 (E_RNA)
where:
Base-Base interactions energy: -561.763
where: short stacking energy: -244.012
Base-Backbone interact. energy: -1.452
local terms energy: -293.409253
where:
bonds (distance) C4'-P energy: -60.680
bonds (distance) P-C4' energy: -61.319
flat angles C4'-P-C4' energy: -60.080
flat angles P-C4'-P energy: -41.604
tors. eta vs tors. theta energy: -69.726
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 377
Temperature: 1.100000
Total energy: -742.492115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.492115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.570604 (E_RNA)
where:
Base-Base interactions energy: -466.020
where: short stacking energy: -211.760
Base-Backbone interact. energy: -1.291
local terms energy: -275.258928
where:
bonds (distance) C4'-P energy: -59.416
bonds (distance) P-C4' energy: -69.559
flat angles C4'-P-C4' energy: -61.984
flat angles P-C4'-P energy: -34.682
tors. eta vs tors. theta energy: -49.619
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 377
Temperature: 1.150000
Total energy: -567.648371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.648371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.056996 (E_RNA)
where:
Base-Base interactions energy: -313.138
where: short stacking energy: -176.922
Base-Backbone interact. energy: -0.594
local terms energy: -254.325195
where:
bonds (distance) C4'-P energy: -61.149
bonds (distance) P-C4' energy: -68.521
flat angles C4'-P-C4' energy: -51.750
flat angles P-C4'-P energy: -31.180
tors. eta vs tors. theta energy: -41.725
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 377
Temperature: 1.200000
Total energy: -528.533718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.533718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.759483 (E_RNA)
where:
Base-Base interactions energy: -285.152
where: short stacking energy: -136.732
Base-Backbone interact. energy: -1.394
local terms energy: -242.213419
where:
bonds (distance) C4'-P energy: -51.679
bonds (distance) P-C4' energy: -63.788
flat angles C4'-P-C4' energy: -58.498
flat angles P-C4'-P energy: -41.041
tors. eta vs tors. theta energy: -27.207
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 377
Temperature: 1.250000
Total energy: -474.368203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.368203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.626123 (E_RNA)
where:
Base-Base interactions energy: -256.397
where: short stacking energy: -128.910
Base-Backbone interact. energy: 0.212
local terms energy: -218.440786
where:
bonds (distance) C4'-P energy: -57.832
bonds (distance) P-C4' energy: -57.170
flat angles C4'-P-C4' energy: -49.196
flat angles P-C4'-P energy: -33.618
tors. eta vs tors. theta energy: -20.624
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 377
Temperature: 1.300000
Total energy: -465.820773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.820773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.316133 (E_RNA)
where:
Base-Base interactions energy: -235.654
where: short stacking energy: -93.388
Base-Backbone interact. energy: -0.138
local terms energy: -232.524694
where:
bonds (distance) C4'-P energy: -58.700
bonds (distance) P-C4' energy: -71.405
flat angles C4'-P-C4' energy: -57.645
flat angles P-C4'-P energy: -35.221
tors. eta vs tors. theta energy: -9.555
Dist. restrs. and SS energy: 2.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -418.219726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.219726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.511973 (E_RNA)
where:
Base-Base interactions energy: -216.806
where: short stacking energy: -108.016
Base-Backbone interact. energy: 2.393
local terms energy: -204.098951
where:
bonds (distance) C4'-P energy: -56.496
bonds (distance) P-C4' energy: -59.536
flat angles C4'-P-C4' energy: -49.174
flat angles P-C4'-P energy: -30.925
tors. eta vs tors. theta energy: -7.968
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -1054.285260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.285260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.386305 (E_RNA)
where:
Base-Base interactions energy: -698.684
where: short stacking energy: -315.813
Base-Backbone interact. energy: -1.860
local terms energy: -353.842218
where:
bonds (distance) C4'-P energy: -60.579
bonds (distance) P-C4' energy: -67.869
flat angles C4'-P-C4' energy: -78.176
flat angles P-C4'-P energy: -49.335
tors. eta vs tors. theta energy: -97.883
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 378
Temperature: 0.950000
Total energy: -1011.663927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.663927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.776760 (E_RNA)
where:
Base-Base interactions energy: -660.276
where: short stacking energy: -300.787
Base-Backbone interact. energy: 1.631
local terms energy: -353.130973
where:
bonds (distance) C4'-P energy: -73.290
bonds (distance) P-C4' energy: -66.131
flat angles C4'-P-C4' energy: -81.727
flat angles P-C4'-P energy: -43.480
tors. eta vs tors. theta energy: -88.503
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 378
Temperature: 1.000000
Total energy: -902.843978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.843978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.863439 (E_RNA)
where:
Base-Base interactions energy: -595.442
where: short stacking energy: -267.495
Base-Backbone interact. energy: -0.816
local terms energy: -306.605765
where:
bonds (distance) C4'-P energy: -50.213
bonds (distance) P-C4' energy: -68.707
flat angles C4'-P-C4' energy: -67.490
flat angles P-C4'-P energy: -49.663
tors. eta vs tors. theta energy: -70.533
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 378
Temperature: 1.050000
Total energy: -858.779005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.779005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.940418 (E_RNA)
where:
Base-Base interactions energy: -555.997
where: short stacking energy: -227.652
Base-Backbone interact. energy: -1.175
local terms energy: -301.768389
where:
bonds (distance) C4'-P energy: -65.324
bonds (distance) P-C4' energy: -69.132
flat angles C4'-P-C4' energy: -68.762
flat angles P-C4'-P energy: -38.064
tors. eta vs tors. theta energy: -60.486
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 378
Temperature: 1.100000
Total energy: -732.434607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.434607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.754162 (E_RNA)
where:
Base-Base interactions energy: -438.616
where: short stacking energy: -228.037
Base-Backbone interact. energy: -0.438
local terms energy: -293.700817
where:
bonds (distance) C4'-P energy: -59.050
bonds (distance) P-C4' energy: -48.778
flat angles C4'-P-C4' energy: -75.690
flat angles P-C4'-P energy: -44.488
tors. eta vs tors. theta energy: -65.694
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 378
Temperature: 1.150000
Total energy: -594.287036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.287036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.713088 (E_RNA)
where:
Base-Base interactions energy: -320.879
where: short stacking energy: -166.999
Base-Backbone interact. energy: 0.317
local terms energy: -274.151077
where:
bonds (distance) C4'-P energy: -68.317
bonds (distance) P-C4' energy: -65.979
flat angles C4'-P-C4' energy: -65.207
flat angles P-C4'-P energy: -36.684
tors. eta vs tors. theta energy: -37.964
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 378
Temperature: 1.200000
Total energy: -522.057865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.057865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.878619 (E_RNA)
where:
Base-Base interactions energy: -279.903
where: short stacking energy: -133.836
Base-Backbone interact. energy: -0.631
local terms energy: -243.344397
where:
bonds (distance) C4'-P energy: -63.231
bonds (distance) P-C4' energy: -52.395
flat angles C4'-P-C4' energy: -54.708
flat angles P-C4'-P energy: -45.677
tors. eta vs tors. theta energy: -27.334
Dist. restrs. and SS energy: 1.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 378
Temperature: 1.250000
Total energy: -495.353775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.353775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.873015 (E_RNA)
where:
Base-Base interactions energy: -253.939
where: short stacking energy: -128.621
Base-Backbone interact. energy: 2.681
local terms energy: -245.614427
where:
bonds (distance) C4'-P energy: -65.071
bonds (distance) P-C4' energy: -46.060
flat angles C4'-P-C4' energy: -61.415
flat angles P-C4'-P energy: -49.483
tors. eta vs tors. theta energy: -23.586
Dist. restrs. and SS energy: 1.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 378
Temperature: 1.300000
Total energy: -473.554612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.554612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.777782 (E_RNA)
where:
Base-Base interactions energy: -243.090
where: short stacking energy: -102.951
Base-Backbone interact. energy: -2.559
local terms energy: -228.128250
where:
bonds (distance) C4'-P energy: -58.446
bonds (distance) P-C4' energy: -62.615
flat angles C4'-P-C4' energy: -52.143
flat angles P-C4'-P energy: -45.698
tors. eta vs tors. theta energy: -9.226
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -411.417983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.417983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.994952 (E_RNA)
where:
Base-Base interactions energy: -217.218
where: short stacking energy: -108.161
Base-Backbone interact. energy: -0.362
local terms energy: -194.414698
where:
bonds (distance) C4'-P energy: -62.420
bonds (distance) P-C4' energy: -55.172
flat angles C4'-P-C4' energy: -47.834
flat angles P-C4'-P energy: -33.978
tors. eta vs tors. theta energy: 4.989
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -1028.295034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.295034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.301433 (E_RNA)
where:
Base-Base interactions energy: -687.575
where: short stacking energy: -313.417
Base-Backbone interact. energy: 0.589
local terms energy: -341.315187
where:
bonds (distance) C4'-P energy: -63.822
bonds (distance) P-C4' energy: -60.021
flat angles C4'-P-C4' energy: -76.987
flat angles P-C4'-P energy: -47.222
tors. eta vs tors. theta energy: -93.264
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 379
Temperature: 0.950000
Total energy: -998.341556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.341556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.528872 (E_RNA)
where:
Base-Base interactions energy: -644.733
where: short stacking energy: -297.166
Base-Backbone interact. energy: -1.538
local terms energy: -352.257570
where:
bonds (distance) C4'-P energy: -70.942
bonds (distance) P-C4' energy: -70.365
flat angles C4'-P-C4' energy: -75.093
flat angles P-C4'-P energy: -48.771
tors. eta vs tors. theta energy: -87.088
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 379
Temperature: 1.000000
Total energy: -873.986986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.986986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.148655 (E_RNA)
where:
Base-Base interactions energy: -546.902
where: short stacking energy: -223.459
Base-Backbone interact. energy: -1.999
local terms energy: -325.247368
where:
bonds (distance) C4'-P energy: -73.583
bonds (distance) P-C4' energy: -65.981
flat angles C4'-P-C4' energy: -58.501
flat angles P-C4'-P energy: -54.995
tors. eta vs tors. theta energy: -72.188
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 379
Temperature: 1.050000
Total energy: -842.003550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.003550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.074065 (E_RNA)
where:
Base-Base interactions energy: -519.585
where: short stacking energy: -246.290
Base-Backbone interact. energy: 0.727
local terms energy: -323.216593
where:
bonds (distance) C4'-P energy: -63.896
bonds (distance) P-C4' energy: -74.664
flat angles C4'-P-C4' energy: -59.307
flat angles P-C4'-P energy: -45.976
tors. eta vs tors. theta energy: -79.373
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 379
Temperature: 1.100000
Total energy: -757.995847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.995847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.365994 (E_RNA)
where:
Base-Base interactions energy: -476.578
where: short stacking energy: -214.408
Base-Backbone interact. energy: -1.584
local terms energy: -280.204268
where:
bonds (distance) C4'-P energy: -59.686
bonds (distance) P-C4' energy: -60.381
flat angles C4'-P-C4' energy: -71.582
flat angles P-C4'-P energy: -41.401
tors. eta vs tors. theta energy: -47.155
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 379
Temperature: 1.150000
Total energy: -567.364105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.364105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.719157 (E_RNA)
where:
Base-Base interactions energy: -327.040
where: short stacking energy: -157.809
Base-Backbone interact. energy: 0.873
local terms energy: -241.552562
where:
bonds (distance) C4'-P energy: -58.892
bonds (distance) P-C4' energy: -58.717
flat angles C4'-P-C4' energy: -61.704
flat angles P-C4'-P energy: -40.330
tors. eta vs tors. theta energy: -21.910
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 379
Temperature: 1.200000
Total energy: -530.951367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.951367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.179169 (E_RNA)
where:
Base-Base interactions energy: -295.561
where: short stacking energy: -159.696
Base-Backbone interact. energy: -1.883
local terms energy: -233.735389
where:
bonds (distance) C4'-P energy: -57.743
bonds (distance) P-C4' energy: -47.667
flat angles C4'-P-C4' energy: -74.409
flat angles P-C4'-P energy: -31.634
tors. eta vs tors. theta energy: -22.283
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 379
Temperature: 1.250000
Total energy: -504.291542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.291542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.801526 (E_RNA)
where:
Base-Base interactions energy: -263.192
where: short stacking energy: -142.107
Base-Backbone interact. energy: -0.360
local terms energy: -241.248915
where:
bonds (distance) C4'-P energy: -68.413
bonds (distance) P-C4' energy: -42.008
flat angles C4'-P-C4' energy: -59.690
flat angles P-C4'-P energy: -40.429
tors. eta vs tors. theta energy: -30.709
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 379
Temperature: 1.300000
Total energy: -442.591539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.591539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.950698 (E_RNA)
where:
Base-Base interactions energy: -222.085
where: short stacking energy: -114.033
Base-Backbone interact. energy: 0.186
local terms energy: -221.051270
where:
bonds (distance) C4'-P energy: -59.443
bonds (distance) P-C4' energy: -52.419
flat angles C4'-P-C4' energy: -59.509
flat angles P-C4'-P energy: -32.111
tors. eta vs tors. theta energy: -17.569
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -420.483515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.483515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.211600 (E_RNA)
where:
Base-Base interactions energy: -222.395
where: short stacking energy: -115.860
Base-Backbone interact. energy: -0.432
local terms energy: -198.384527
where:
bonds (distance) C4'-P energy: -60.958
bonds (distance) P-C4' energy: -48.690
flat angles C4'-P-C4' energy: -55.108
flat angles P-C4'-P energy: -30.157
tors. eta vs tors. theta energy: -3.471
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -1047.687341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.687341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.123771 (E_RNA)
where:
Base-Base interactions energy: -678.112
where: short stacking energy: -303.411
Base-Backbone interact. energy: -1.349
local terms energy: -368.662429
where:
bonds (distance) C4'-P energy: -69.419
bonds (distance) P-C4' energy: -69.103
flat angles C4'-P-C4' energy: -84.369
flat angles P-C4'-P energy: -50.642
tors. eta vs tors. theta energy: -95.130
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 380
Temperature: 0.950000
Total energy: -1005.277142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.277142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.642700 (E_RNA)
where:
Base-Base interactions energy: -629.897
where: short stacking energy: -293.241
Base-Backbone interact. energy: -0.359
local terms energy: -375.386748
where:
bonds (distance) C4'-P energy: -74.319
bonds (distance) P-C4' energy: -75.579
flat angles C4'-P-C4' energy: -75.872
flat angles P-C4'-P energy: -53.148
tors. eta vs tors. theta energy: -96.469
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 380
Temperature: 1.000000
Total energy: -838.390416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.390416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.515839 (E_RNA)
where:
Base-Base interactions energy: -517.854
where: short stacking energy: -254.840
Base-Backbone interact. energy: -0.997
local terms energy: -319.664875
where:
bonds (distance) C4'-P energy: -74.267
bonds (distance) P-C4' energy: -59.682
flat angles C4'-P-C4' energy: -73.008
flat angles P-C4'-P energy: -39.725
tors. eta vs tors. theta energy: -72.983
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 380
Temperature: 1.050000
Total energy: -841.746609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.746609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.861096 (E_RNA)
where:
Base-Base interactions energy: -531.589
where: short stacking energy: -237.348
Base-Backbone interact. energy: -0.598
local terms energy: -309.674753
where:
bonds (distance) C4'-P energy: -68.165
bonds (distance) P-C4' energy: -66.252
flat angles C4'-P-C4' energy: -70.893
flat angles P-C4'-P energy: -44.439
tors. eta vs tors. theta energy: -59.925
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 380
Temperature: 1.100000
Total energy: -717.262550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.262550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.325112 (E_RNA)
where:
Base-Base interactions energy: -448.094
where: short stacking energy: -196.518
Base-Backbone interact. energy: 3.340
local terms energy: -272.570874
where:
bonds (distance) C4'-P energy: -53.241
bonds (distance) P-C4' energy: -61.561
flat angles C4'-P-C4' energy: -57.128
flat angles P-C4'-P energy: -40.693
tors. eta vs tors. theta energy: -59.948
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 380
Temperature: 1.150000
Total energy: -601.870917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.870917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.036819 (E_RNA)
where:
Base-Base interactions energy: -356.308
where: short stacking energy: -161.914
Base-Backbone interact. energy: -2.874
local terms energy: -242.854675
where:
bonds (distance) C4'-P energy: -61.331
bonds (distance) P-C4' energy: -55.840
flat angles C4'-P-C4' energy: -64.779
flat angles P-C4'-P energy: -33.019
tors. eta vs tors. theta energy: -27.886
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 380
Temperature: 1.200000
Total energy: -570.516446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.516446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.954761 (E_RNA)
where:
Base-Base interactions energy: -309.614
where: short stacking energy: -173.963
Base-Backbone interact. energy: 1.673
local terms energy: -263.014575
where:
bonds (distance) C4'-P energy: -59.146
bonds (distance) P-C4' energy: -60.235
flat angles C4'-P-C4' energy: -57.989
flat angles P-C4'-P energy: -38.821
tors. eta vs tors. theta energy: -46.823
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 380
Temperature: 1.250000
Total energy: -501.797218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.797218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.176316 (E_RNA)
where:
Base-Base interactions energy: -272.716
where: short stacking energy: -142.654
Base-Backbone interact. energy: 5.069
local terms energy: -234.529655
where:
bonds (distance) C4'-P energy: -58.319
bonds (distance) P-C4' energy: -61.240
flat angles C4'-P-C4' energy: -65.432
flat angles P-C4'-P energy: -38.233
tors. eta vs tors. theta energy: -11.305
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 380
Temperature: 1.300000
Total energy: -477.712664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.712664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.056831 (E_RNA)
where:
Base-Base interactions energy: -272.063
where: short stacking energy: -127.152
Base-Backbone interact. energy: -1.624
local terms energy: -204.369659
where:
bonds (distance) C4'-P energy: -43.673
bonds (distance) P-C4' energy: -59.088
flat angles C4'-P-C4' energy: -52.291
flat angles P-C4'-P energy: -24.638
tors. eta vs tors. theta energy: -24.679
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -414.863576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.863576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.698185 (E_RNA)
where:
Base-Base interactions energy: -216.597
where: short stacking energy: -108.563
Base-Backbone interact. energy: 3.855
local terms energy: -205.956116
where:
bonds (distance) C4'-P energy: -72.363
bonds (distance) P-C4' energy: -65.483
flat angles C4'-P-C4' energy: -47.031
flat angles P-C4'-P energy: -25.742
tors. eta vs tors. theta energy: 4.662
Dist. restrs. and SS energy: 3.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -1049.048159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.048159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.081701 (E_RNA)
where:
Base-Base interactions energy: -684.732
where: short stacking energy: -317.233
Base-Backbone interact. energy: 0.224
local terms energy: -364.573817
where:
bonds (distance) C4'-P energy: -65.989
bonds (distance) P-C4' energy: -69.102
flat angles C4'-P-C4' energy: -73.265
flat angles P-C4'-P energy: -61.129
tors. eta vs tors. theta energy: -95.088
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 381
Temperature: 0.950000
Total energy: -1004.666490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.666490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.017759 (E_RNA)
where:
Base-Base interactions energy: -654.966
where: short stacking energy: -307.955
Base-Backbone interact. energy: -2.203
local terms energy: -347.848726
where:
bonds (distance) C4'-P energy: -63.292
bonds (distance) P-C4' energy: -63.646
flat angles C4'-P-C4' energy: -78.240
flat angles P-C4'-P energy: -49.814
tors. eta vs tors. theta energy: -92.857
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 381
Temperature: 1.000000
Total energy: -842.994210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.994210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.575918 (E_RNA)
where:
Base-Base interactions energy: -535.914
where: short stacking energy: -254.404
Base-Backbone interact. energy: 1.058
local terms energy: -308.719994
where:
bonds (distance) C4'-P energy: -64.215
bonds (distance) P-C4' energy: -69.925
flat angles C4'-P-C4' energy: -67.840
flat angles P-C4'-P energy: -32.237
tors. eta vs tors. theta energy: -74.503
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 381
Temperature: 1.050000
Total energy: -829.401685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.401685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.614579 (E_RNA)
where:
Base-Base interactions energy: -521.705
where: short stacking energy: -242.955
Base-Backbone interact. energy: -2.017
local terms energy: -305.892513
where:
bonds (distance) C4'-P energy: -65.527
bonds (distance) P-C4' energy: -62.870
flat angles C4'-P-C4' energy: -76.513
flat angles P-C4'-P energy: -36.969
tors. eta vs tors. theta energy: -64.013
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 381
Temperature: 1.100000
Total energy: -765.893341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.893341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.122295 (E_RNA)
where:
Base-Base interactions energy: -470.653
where: short stacking energy: -236.871
Base-Backbone interact. energy: -0.362
local terms energy: -295.107475
where:
bonds (distance) C4'-P energy: -58.743
bonds (distance) P-C4' energy: -57.091
flat angles C4'-P-C4' energy: -66.601
flat angles P-C4'-P energy: -45.977
tors. eta vs tors. theta energy: -66.696
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 381
Temperature: 1.150000
Total energy: -593.909392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.909392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.064805 (E_RNA)
where:
Base-Base interactions energy: -345.869
where: short stacking energy: -170.251
Base-Backbone interact. energy: -1.214
local terms energy: -246.981804
where:
bonds (distance) C4'-P energy: -54.721
bonds (distance) P-C4' energy: -74.407
flat angles C4'-P-C4' energy: -62.153
flat angles P-C4'-P energy: -26.165
tors. eta vs tors. theta energy: -29.537
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 381
Temperature: 1.200000
Total energy: -539.375122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.375122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.072855 (E_RNA)
where:
Base-Base interactions energy: -294.243
where: short stacking energy: -142.245
Base-Backbone interact. energy: -0.572
local terms energy: -245.257213
where:
bonds (distance) C4'-P energy: -57.645
bonds (distance) P-C4' energy: -63.207
flat angles C4'-P-C4' energy: -61.472
flat angles P-C4'-P energy: -34.751
tors. eta vs tors. theta energy: -28.183
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 381
Temperature: 1.250000
Total energy: -491.683660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.683660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.851976 (E_RNA)
where:
Base-Base interactions energy: -264.027
where: short stacking energy: -142.742
Base-Backbone interact. energy: 2.516
local terms energy: -230.341220
where:
bonds (distance) C4'-P energy: -54.236
bonds (distance) P-C4' energy: -65.888
flat angles C4'-P-C4' energy: -46.427
flat angles P-C4'-P energy: -40.704
tors. eta vs tors. theta energy: -23.087
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 381
Temperature: 1.300000
Total energy: -439.857286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.857286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.125721 (E_RNA)
where:
Base-Base interactions energy: -211.369
where: short stacking energy: -101.497
Base-Backbone interact. energy: 6.351
local terms energy: -235.107175
where:
bonds (distance) C4'-P energy: -58.268
bonds (distance) P-C4' energy: -74.052
flat angles C4'-P-C4' energy: -51.831
flat angles P-C4'-P energy: -36.256
tors. eta vs tors. theta energy: -14.700
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -418.137997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.137997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.004842 (E_RNA)
where:
Base-Base interactions energy: -225.206
where: short stacking energy: -114.051
Base-Backbone interact. energy: -1.047
local terms energy: -192.751596
where:
bonds (distance) C4'-P energy: -51.900
bonds (distance) P-C4' energy: -56.754
flat angles C4'-P-C4' energy: -59.959
flat angles P-C4'-P energy: -18.470
tors. eta vs tors. theta energy: -5.669
Dist. restrs. and SS energy: 0.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -1026.541494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.541494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.728729 (E_RNA)
where:
Base-Base interactions energy: -674.931
where: short stacking energy: -311.951
Base-Backbone interact. energy: -2.644
local terms energy: -349.154504
where:
bonds (distance) C4'-P energy: -60.716
bonds (distance) P-C4' energy: -64.487
flat angles C4'-P-C4' energy: -77.211
flat angles P-C4'-P energy: -55.246
tors. eta vs tors. theta energy: -91.495
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 382
Temperature: 0.950000
Total energy: -1014.887452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.887452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.201687 (E_RNA)
where:
Base-Base interactions energy: -667.889
where: short stacking energy: -285.268
Base-Backbone interact. energy: -0.690
local terms energy: -346.622318
where:
bonds (distance) C4'-P energy: -70.339
bonds (distance) P-C4' energy: -71.155
flat angles C4'-P-C4' energy: -72.395
flat angles P-C4'-P energy: -41.942
tors. eta vs tors. theta energy: -90.792
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 382
Temperature: 1.000000
Total energy: -855.728977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.728977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.862148 (E_RNA)
where:
Base-Base interactions energy: -528.710
where: short stacking energy: -250.579
Base-Backbone interact. energy: -1.381
local terms energy: -325.771200
where:
bonds (distance) C4'-P energy: -62.274
bonds (distance) P-C4' energy: -71.013
flat angles C4'-P-C4' energy: -69.848
flat angles P-C4'-P energy: -48.405
tors. eta vs tors. theta energy: -74.231
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 382
Temperature: 1.050000
Total energy: -804.013533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.013533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.222918 (E_RNA)
where:
Base-Base interactions energy: -495.710
where: short stacking energy: -251.597
Base-Backbone interact. energy: -0.631
local terms energy: -307.882574
where:
bonds (distance) C4'-P energy: -65.528
bonds (distance) P-C4' energy: -64.556
flat angles C4'-P-C4' energy: -68.758
flat angles P-C4'-P energy: -44.652
tors. eta vs tors. theta energy: -64.389
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 382
Temperature: 1.100000
Total energy: -719.941701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.941701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.455333 (E_RNA)
where:
Base-Base interactions energy: -436.093
where: short stacking energy: -190.802
Base-Backbone interact. energy: -0.131
local terms energy: -284.231991
where:
bonds (distance) C4'-P energy: -60.134
bonds (distance) P-C4' energy: -71.974
flat angles C4'-P-C4' energy: -66.919
flat angles P-C4'-P energy: -47.149
tors. eta vs tors. theta energy: -38.057
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 382
Temperature: 1.150000
Total energy: -582.168448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.168448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.636294 (E_RNA)
where:
Base-Base interactions energy: -333.041
where: short stacking energy: -156.061
Base-Backbone interact. energy: -0.327
local terms energy: -249.268183
where:
bonds (distance) C4'-P energy: -52.024
bonds (distance) P-C4' energy: -68.677
flat angles C4'-P-C4' energy: -68.094
flat angles P-C4'-P energy: -38.829
tors. eta vs tors. theta energy: -21.645
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 382
Temperature: 1.200000
Total energy: -522.032185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.032185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.104275 (E_RNA)
where:
Base-Base interactions energy: -298.752
where: short stacking energy: -146.182
Base-Backbone interact. energy: 3.107
local terms energy: -226.459856
where:
bonds (distance) C4'-P energy: -51.076
bonds (distance) P-C4' energy: -66.269
flat angles C4'-P-C4' energy: -56.421
flat angles P-C4'-P energy: -34.830
tors. eta vs tors. theta energy: -17.864
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 382
Temperature: 1.250000
Total energy: -473.205887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.205887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.474222 (E_RNA)
where:
Base-Base interactions energy: -253.331
where: short stacking energy: -132.710
Base-Backbone interact. energy: 0.557
local terms energy: -220.700374
where:
bonds (distance) C4'-P energy: -55.551
bonds (distance) P-C4' energy: -68.484
flat angles C4'-P-C4' energy: -49.384
flat angles P-C4'-P energy: -29.298
tors. eta vs tors. theta energy: -17.984
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 382
Temperature: 1.300000
Total energy: -427.604050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.604050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.989143 (E_RNA)
where:
Base-Base interactions energy: -218.030
where: short stacking energy: -98.587
Base-Backbone interact. energy: -0.015
local terms energy: -209.945085
where:
bonds (distance) C4'-P energy: -59.090
bonds (distance) P-C4' energy: -63.986
flat angles C4'-P-C4' energy: -51.491
flat angles P-C4'-P energy: -32.578
tors. eta vs tors. theta energy: -2.800
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -423.142529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.142529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.204986 (E_RNA)
where:
Base-Base interactions energy: -236.482
where: short stacking energy: -99.202
Base-Backbone interact. energy: -0.566
local terms energy: -186.157056
where:
bonds (distance) C4'-P energy: -53.691
bonds (distance) P-C4' energy: -54.845
flat angles C4'-P-C4' energy: -58.257
flat angles P-C4'-P energy: -26.075
tors. eta vs tors. theta energy: 6.711
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -1039.133430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.133430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.286276 (E_RNA)
where:
Base-Base interactions energy: -672.180
where: short stacking energy: -300.993
Base-Backbone interact. energy: 0.305
local terms energy: -367.411098
where:
bonds (distance) C4'-P energy: -68.185
bonds (distance) P-C4' energy: -72.455
flat angles C4'-P-C4' energy: -75.570
flat angles P-C4'-P energy: -54.338
tors. eta vs tors. theta energy: -96.863
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 383
Temperature: 0.950000
Total energy: -1029.166003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.166003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.413584 (E_RNA)
where:
Base-Base interactions energy: -692.140
where: short stacking energy: -308.125
Base-Backbone interact. energy: -1.184
local terms energy: -336.089004
where:
bonds (distance) C4'-P energy: -59.856
bonds (distance) P-C4' energy: -68.406
flat angles C4'-P-C4' energy: -65.001
flat angles P-C4'-P energy: -48.009
tors. eta vs tors. theta energy: -94.817
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 383
Temperature: 1.000000
Total energy: -908.553483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.553483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.803888 (E_RNA)
where:
Base-Base interactions energy: -583.571
where: short stacking energy: -259.793
Base-Backbone interact. energy: 2.308
local terms energy: -327.540901
where:
bonds (distance) C4'-P energy: -64.735
bonds (distance) P-C4' energy: -68.729
flat angles C4'-P-C4' energy: -71.269
flat angles P-C4'-P energy: -48.173
tors. eta vs tors. theta energy: -74.635
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 383
Temperature: 1.050000
Total energy: -801.104999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.104999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.277337 (E_RNA)
where:
Base-Base interactions energy: -490.460
where: short stacking energy: -252.057
Base-Backbone interact. energy: -1.765
local terms energy: -309.052701
where:
bonds (distance) C4'-P energy: -59.364
bonds (distance) P-C4' energy: -73.055
flat angles C4'-P-C4' energy: -59.628
flat angles P-C4'-P energy: -47.062
tors. eta vs tors. theta energy: -69.944
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 383
Temperature: 1.100000
Total energy: -731.688045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.688045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.808728 (E_RNA)
where:
Base-Base interactions energy: -456.609
where: short stacking energy: -214.369
Base-Backbone interact. energy: 2.818
local terms energy: -278.017444
where:
bonds (distance) C4'-P energy: -71.591
bonds (distance) P-C4' energy: -62.202
flat angles C4'-P-C4' energy: -67.864
flat angles P-C4'-P energy: -36.905
tors. eta vs tors. theta energy: -39.456
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 383
Temperature: 1.150000
Total energy: -551.712887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.712887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.136204 (E_RNA)
where:
Base-Base interactions energy: -306.873
where: short stacking energy: -152.357
Base-Backbone interact. energy: -2.208
local terms energy: -243.055633
where:
bonds (distance) C4'-P energy: -64.658
bonds (distance) P-C4' energy: -60.201
flat angles C4'-P-C4' energy: -62.345
flat angles P-C4'-P energy: -35.427
tors. eta vs tors. theta energy: -20.425
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 383
Temperature: 1.200000
Total energy: -527.066793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.066793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.272446 (E_RNA)
where:
Base-Base interactions energy: -292.060
where: short stacking energy: -147.375
Base-Backbone interact. energy: -0.757
local terms energy: -234.455384
where:
bonds (distance) C4'-P energy: -40.167
bonds (distance) P-C4' energy: -65.262
flat angles C4'-P-C4' energy: -70.405
flat angles P-C4'-P energy: -35.019
tors. eta vs tors. theta energy: -23.603
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 383
Temperature: 1.250000
Total energy: -495.467957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.467957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.682676 (E_RNA)
where:
Base-Base interactions energy: -248.793
where: short stacking energy: -138.014
Base-Backbone interact. energy: 1.542
local terms energy: -248.431625
where:
bonds (distance) C4'-P energy: -64.529
bonds (distance) P-C4' energy: -55.118
flat angles C4'-P-C4' energy: -61.646
flat angles P-C4'-P energy: -43.891
tors. eta vs tors. theta energy: -23.247
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 383
Temperature: 1.300000
Total energy: -446.742501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.742501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.989875 (E_RNA)
where:
Base-Base interactions energy: -230.909
where: short stacking energy: -120.300
Base-Backbone interact. energy: 0.171
local terms energy: -216.251766
where:
bonds (distance) C4'-P energy: -55.994
bonds (distance) P-C4' energy: -61.300
flat angles C4'-P-C4' energy: -50.562
flat angles P-C4'-P energy: -40.316
tors. eta vs tors. theta energy: -8.079
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -419.287857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.287857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.462647 (E_RNA)
where:
Base-Base interactions energy: -226.009
where: short stacking energy: -118.954
Base-Backbone interact. energy: -0.128
local terms energy: -193.326146
where:
bonds (distance) C4'-P energy: -60.911
bonds (distance) P-C4' energy: -43.867
flat angles C4'-P-C4' energy: -47.018
flat angles P-C4'-P energy: -30.716
tors. eta vs tors. theta energy: -10.814
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -1054.429765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.429765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.512107 (E_RNA)
where:
Base-Base interactions energy: -692.894
where: short stacking energy: -334.790
Base-Backbone interact. energy: 0.640
local terms energy: -362.258909
where:
bonds (distance) C4'-P energy: -61.974
bonds (distance) P-C4' energy: -63.995
flat angles C4'-P-C4' energy: -83.987
flat angles P-C4'-P energy: -55.215
tors. eta vs tors. theta energy: -97.088
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 384
Temperature: 0.950000
Total energy: -1027.387084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.387084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.483847 (E_RNA)
where:
Base-Base interactions energy: -682.501
where: short stacking energy: -310.016
Base-Backbone interact. energy: -1.168
local terms energy: -343.815052
where:
bonds (distance) C4'-P energy: -51.967
bonds (distance) P-C4' energy: -63.516
flat angles C4'-P-C4' energy: -80.769
flat angles P-C4'-P energy: -50.720
tors. eta vs tors. theta energy: -96.843
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 384
Temperature: 1.000000
Total energy: -868.359450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.359450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.782226 (E_RNA)
where:
Base-Base interactions energy: -541.124
where: short stacking energy: -233.577
Base-Backbone interact. energy: -1.081
local terms energy: -326.576456
where:
bonds (distance) C4'-P energy: -67.466
bonds (distance) P-C4' energy: -74.606
flat angles C4'-P-C4' energy: -68.330
flat angles P-C4'-P energy: -50.898
tors. eta vs tors. theta energy: -65.276
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 384
Temperature: 1.050000
Total energy: -780.553265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.553265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.744755 (E_RNA)
where:
Base-Base interactions energy: -473.757
where: short stacking energy: -232.798
Base-Backbone interact. energy: -2.370
local terms energy: -304.618389
where:
bonds (distance) C4'-P energy: -67.909
bonds (distance) P-C4' energy: -71.924
flat angles C4'-P-C4' energy: -74.719
flat angles P-C4'-P energy: -38.591
tors. eta vs tors. theta energy: -51.475
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 384
Temperature: 1.100000
Total energy: -732.816528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.816528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.266581 (E_RNA)
where:
Base-Base interactions energy: -455.151
where: short stacking energy: -199.069
Base-Backbone interact. energy: 1.381
local terms energy: -279.496538
where:
bonds (distance) C4'-P energy: -57.971
bonds (distance) P-C4' energy: -58.884
flat angles C4'-P-C4' energy: -71.170
flat angles P-C4'-P energy: -45.010
tors. eta vs tors. theta energy: -46.462
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 384
Temperature: 1.150000
Total energy: -581.084388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.084388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.282990 (E_RNA)
where:
Base-Base interactions energy: -340.012
where: short stacking energy: -174.712
Base-Backbone interact. energy: -1.809
local terms energy: -239.461572
where:
bonds (distance) C4'-P energy: -53.528
bonds (distance) P-C4' energy: -65.685
flat angles C4'-P-C4' energy: -51.590
flat angles P-C4'-P energy: -32.902
tors. eta vs tors. theta energy: -35.757
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 384
Temperature: 1.200000
Total energy: -513.012124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.012124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.034262 (E_RNA)
where:
Base-Base interactions energy: -279.801
where: short stacking energy: -138.018
Base-Backbone interact. energy: 0.297
local terms energy: -234.530488
where:
bonds (distance) C4'-P energy: -54.544
bonds (distance) P-C4' energy: -64.151
flat angles C4'-P-C4' energy: -54.990
flat angles P-C4'-P energy: -35.822
tors. eta vs tors. theta energy: -25.025
Dist. restrs. and SS energy: 1.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 384
Temperature: 1.250000
Total energy: -464.982325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.982325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.074243 (E_RNA)
where:
Base-Base interactions energy: -256.621
where: short stacking energy: -127.236
Base-Backbone interact. energy: -0.827
local terms energy: -207.626659
where:
bonds (distance) C4'-P energy: -54.290
bonds (distance) P-C4' energy: -64.488
flat angles C4'-P-C4' energy: -51.855
flat angles P-C4'-P energy: -35.614
tors. eta vs tors. theta energy: -1.380
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 384
Temperature: 1.300000
Total energy: -437.481498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.481498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.582465 (E_RNA)
where:
Base-Base interactions energy: -223.742
where: short stacking energy: -88.556
Base-Backbone interact. energy: -1.398
local terms energy: -212.442113
where:
bonds (distance) C4'-P energy: -66.042
bonds (distance) P-C4' energy: -57.662
flat angles C4'-P-C4' energy: -57.768
flat angles P-C4'-P energy: -37.839
tors. eta vs tors. theta energy: 6.868
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -406.389390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.389390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.747193 (E_RNA)
where:
Base-Base interactions energy: -203.877
where: short stacking energy: -100.036
Base-Backbone interact. energy: 2.103
local terms energy: -205.973687
where:
bonds (distance) C4'-P energy: -59.510
bonds (distance) P-C4' energy: -65.160
flat angles C4'-P-C4' energy: -51.199
flat angles P-C4'-P energy: -26.485
tors. eta vs tors. theta energy: -3.620
Dist. restrs. and SS energy: 1.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -1054.612205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.612205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.693506 (E_RNA)
where:
Base-Base interactions energy: -690.002
where: short stacking energy: -315.232
Base-Backbone interact. energy: -0.658
local terms energy: -364.033742
where:
bonds (distance) C4'-P energy: -74.416
bonds (distance) P-C4' energy: -71.074
flat angles C4'-P-C4' energy: -73.123
flat angles P-C4'-P energy: -55.432
tors. eta vs tors. theta energy: -89.989
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 385
Temperature: 0.950000
Total energy: -993.793382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.793382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.968298 (E_RNA)
where:
Base-Base interactions energy: -646.552
where: short stacking energy: -288.010
Base-Backbone interact. energy: 0.840
local terms energy: -348.256660
where:
bonds (distance) C4'-P energy: -62.208
bonds (distance) P-C4' energy: -58.017
flat angles C4'-P-C4' energy: -74.305
flat angles P-C4'-P energy: -52.728
tors. eta vs tors. theta energy: -100.999
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 385
Temperature: 1.000000
Total energy: -932.691811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.691811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.890917 (E_RNA)
where:
Base-Base interactions energy: -609.722
where: short stacking energy: -284.902
Base-Backbone interact. energy: -1.827
local terms energy: -321.341989
where:
bonds (distance) C4'-P energy: -73.384
bonds (distance) P-C4' energy: -61.407
flat angles C4'-P-C4' energy: -67.186
flat angles P-C4'-P energy: -44.901
tors. eta vs tors. theta energy: -74.464
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 385
Temperature: 1.050000
Total energy: -782.698914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.698914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.628037 (E_RNA)
where:
Base-Base interactions energy: -487.103
where: short stacking energy: -232.993
Base-Backbone interact. energy: 2.281
local terms energy: -298.806620
where:
bonds (distance) C4'-P energy: -59.692
bonds (distance) P-C4' energy: -56.432
flat angles C4'-P-C4' energy: -68.756
flat angles P-C4'-P energy: -54.584
tors. eta vs tors. theta energy: -59.342
Dist. restrs. and SS energy: 0.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 385
Temperature: 1.100000
Total energy: -724.281001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.281001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.649801 (E_RNA)
where:
Base-Base interactions energy: -450.324
where: short stacking energy: -216.783
Base-Backbone interact. energy: -0.121
local terms energy: -274.205525
where:
bonds (distance) C4'-P energy: -61.556
bonds (distance) P-C4' energy: -55.518
flat angles C4'-P-C4' energy: -56.654
flat angles P-C4'-P energy: -45.057
tors. eta vs tors. theta energy: -55.421
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 385
Temperature: 1.150000
Total energy: -586.866166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.866166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.013442 (E_RNA)
where:
Base-Base interactions energy: -336.343
where: short stacking energy: -175.715
Base-Backbone interact. energy: -1.537
local terms energy: -249.133801
where:
bonds (distance) C4'-P energy: -64.925
bonds (distance) P-C4' energy: -60.735
flat angles C4'-P-C4' energy: -64.607
flat angles P-C4'-P energy: -39.197
tors. eta vs tors. theta energy: -19.670
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 385
Temperature: 1.200000
Total energy: -527.384887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.384887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.527884 (E_RNA)
where:
Base-Base interactions energy: -289.072
where: short stacking energy: -137.033
Base-Backbone interact. energy: 0.009
local terms energy: -238.464883
where:
bonds (distance) C4'-P energy: -57.671
bonds (distance) P-C4' energy: -56.003
flat angles C4'-P-C4' energy: -58.936
flat angles P-C4'-P energy: -35.304
tors. eta vs tors. theta energy: -30.552
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 385
Temperature: 1.250000
Total energy: -457.084124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.084124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.639996 (E_RNA)
where:
Base-Base interactions energy: -240.721
where: short stacking energy: -120.316
Base-Backbone interact. energy: -0.802
local terms energy: -216.117251
where:
bonds (distance) C4'-P energy: -60.004
bonds (distance) P-C4' energy: -55.876
flat angles C4'-P-C4' energy: -54.143
flat angles P-C4'-P energy: -31.238
tors. eta vs tors. theta energy: -14.856
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 385
Temperature: 1.300000
Total energy: -450.104418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.104418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.045169 (E_RNA)
where:
Base-Base interactions energy: -251.458
where: short stacking energy: -141.283
Base-Backbone interact. energy: -0.272
local terms energy: -199.314941
where:
bonds (distance) C4'-P energy: -38.821
bonds (distance) P-C4' energy: -48.410
flat angles C4'-P-C4' energy: -67.396
flat angles P-C4'-P energy: -17.048
tors. eta vs tors. theta energy: -27.639
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -421.845567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.845567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.636270 (E_RNA)
where:
Base-Base interactions energy: -220.653
where: short stacking energy: -120.050
Base-Backbone interact. energy: -1.904
local terms energy: -200.079017
where:
bonds (distance) C4'-P energy: -52.127
bonds (distance) P-C4' energy: -62.552
flat angles C4'-P-C4' energy: -41.280
flat angles P-C4'-P energy: -27.378
tors. eta vs tors. theta energy: -16.742
Dist. restrs. and SS energy: 0.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -1065.234035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.234035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.306978 (E_RNA)
where:
Base-Base interactions energy: -705.996
where: short stacking energy: -319.267
Base-Backbone interact. energy: 0.306
local terms energy: -359.616982
where:
bonds (distance) C4'-P energy: -65.099
bonds (distance) P-C4' energy: -74.783
flat angles C4'-P-C4' energy: -67.960
flat angles P-C4'-P energy: -53.621
tors. eta vs tors. theta energy: -98.154
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 386
Temperature: 0.950000
Total energy: -1008.434322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.434322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.627777 (E_RNA)
where:
Base-Base interactions energy: -654.476
where: short stacking energy: -305.331
Base-Backbone interact. energy: -0.588
local terms energy: -353.564083
where:
bonds (distance) C4'-P energy: -62.039
bonds (distance) P-C4' energy: -75.988
flat angles C4'-P-C4' energy: -76.058
flat angles P-C4'-P energy: -47.197
tors. eta vs tors. theta energy: -92.282
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 386
Temperature: 1.000000
Total energy: -940.370774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.370774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.445455 (E_RNA)
where:
Base-Base interactions energy: -606.033
where: short stacking energy: -266.571
Base-Backbone interact. energy: -1.177
local terms energy: -333.235150
where:
bonds (distance) C4'-P energy: -70.312
bonds (distance) P-C4' energy: -72.490
flat angles C4'-P-C4' energy: -62.734
flat angles P-C4'-P energy: -50.515
tors. eta vs tors. theta energy: -77.185
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 386
Temperature: 1.050000
Total energy: -788.313247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.313247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.838378 (E_RNA)
where:
Base-Base interactions energy: -472.155
where: short stacking energy: -226.397
Base-Backbone interact. energy: -1.330
local terms energy: -315.353311
where:
bonds (distance) C4'-P energy: -62.981
bonds (distance) P-C4' energy: -68.439
flat angles C4'-P-C4' energy: -70.076
flat angles P-C4'-P energy: -46.074
tors. eta vs tors. theta energy: -67.782
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 386
Temperature: 1.100000
Total energy: -751.918365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.918365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.191216 (E_RNA)
where:
Base-Base interactions energy: -477.949
where: short stacking energy: -205.932
Base-Backbone interact. energy: -2.711
local terms energy: -271.530879
where:
bonds (distance) C4'-P energy: -63.180
bonds (distance) P-C4' energy: -57.719
flat angles C4'-P-C4' energy: -54.059
flat angles P-C4'-P energy: -48.836
tors. eta vs tors. theta energy: -47.737
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 386
Temperature: 1.150000
Total energy: -592.332932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.332932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.428458 (E_RNA)
where:
Base-Base interactions energy: -345.919
where: short stacking energy: -196.656
Base-Backbone interact. energy: -1.930
local terms energy: -244.579575
where:
bonds (distance) C4'-P energy: -47.824
bonds (distance) P-C4' energy: -59.817
flat angles C4'-P-C4' energy: -61.389
flat angles P-C4'-P energy: -41.945
tors. eta vs tors. theta energy: -33.604
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 386
Temperature: 1.200000
Total energy: -537.343224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.343224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.509928 (E_RNA)
where:
Base-Base interactions energy: -301.755
where: short stacking energy: -145.629
Base-Backbone interact. energy: -1.765
local terms energy: -233.989558
where:
bonds (distance) C4'-P energy: -47.718
bonds (distance) P-C4' energy: -62.750
flat angles C4'-P-C4' energy: -59.956
flat angles P-C4'-P energy: -41.119
tors. eta vs tors. theta energy: -22.446
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 386
Temperature: 1.250000
Total energy: -484.562982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.562982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.979404 (E_RNA)
where:
Base-Base interactions energy: -274.593
where: short stacking energy: -126.751
Base-Backbone interact. energy: 1.841
local terms energy: -212.227431
where:
bonds (distance) C4'-P energy: -54.998
bonds (distance) P-C4' energy: -59.003
flat angles C4'-P-C4' energy: -52.319
flat angles P-C4'-P energy: -31.354
tors. eta vs tors. theta energy: -14.554
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 386
Temperature: 1.300000
Total energy: -434.012515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.012515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.337600 (E_RNA)
where:
Base-Base interactions energy: -226.089
where: short stacking energy: -114.995
Base-Backbone interact. energy: -0.514
local terms energy: -207.734259
where:
bonds (distance) C4'-P energy: -69.748
bonds (distance) P-C4' energy: -41.845
flat angles C4'-P-C4' energy: -50.877
flat angles P-C4'-P energy: -33.075
tors. eta vs tors. theta energy: -12.189
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -428.803403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.803403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.126027 (E_RNA)
where:
Base-Base interactions energy: -236.897
where: short stacking energy: -108.806
Base-Backbone interact. energy: -1.904
local terms energy: -190.325430
where:
bonds (distance) C4'-P energy: -56.083
bonds (distance) P-C4' energy: -61.799
flat angles C4'-P-C4' energy: -51.396
flat angles P-C4'-P energy: -20.989
tors. eta vs tors. theta energy: -0.060
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -1061.939077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.939077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.200849 (E_RNA)
where:
Base-Base interactions energy: -685.301
where: short stacking energy: -296.338
Base-Backbone interact. energy: 0.722
local terms energy: -377.621954
where:
bonds (distance) C4'-P energy: -68.719
bonds (distance) P-C4' energy: -75.730
flat angles C4'-P-C4' energy: -79.758
flat angles P-C4'-P energy: -57.833
tors. eta vs tors. theta energy: -95.582
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 387
Temperature: 0.950000
Total energy: -1007.706682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.706682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.844818 (E_RNA)
where:
Base-Base interactions energy: -658.927
where: short stacking energy: -299.989
Base-Backbone interact. energy: -2.843
local terms energy: -346.075181
where:
bonds (distance) C4'-P energy: -76.679
bonds (distance) P-C4' energy: -57.646
flat angles C4'-P-C4' energy: -77.439
flat angles P-C4'-P energy: -45.348
tors. eta vs tors. theta energy: -88.962
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 387
Temperature: 1.000000
Total energy: -945.411110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.411110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.740663 (E_RNA)
where:
Base-Base interactions energy: -625.044
where: short stacking energy: -266.752
Base-Backbone interact. energy: -0.237
local terms energy: -320.459077
where:
bonds (distance) C4'-P energy: -61.344
bonds (distance) P-C4' energy: -67.891
flat angles C4'-P-C4' energy: -77.997
flat angles P-C4'-P energy: -37.391
tors. eta vs tors. theta energy: -75.837
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 387
Temperature: 1.050000
Total energy: -834.776411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.776411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.010228 (E_RNA)
where:
Base-Base interactions energy: -523.732
where: short stacking energy: -234.722
Base-Backbone interact. energy: -0.693
local terms energy: -310.584568
where:
bonds (distance) C4'-P energy: -62.390
bonds (distance) P-C4' energy: -61.206
flat angles C4'-P-C4' energy: -72.384
flat angles P-C4'-P energy: -46.635
tors. eta vs tors. theta energy: -67.970
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 387
Temperature: 1.100000
Total energy: -757.595226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.595226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.940034 (E_RNA)
where:
Base-Base interactions energy: -487.783
where: short stacking energy: -207.489
Base-Backbone interact. energy: 0.907
local terms energy: -271.063425
where:
bonds (distance) C4'-P energy: -59.235
bonds (distance) P-C4' energy: -61.847
flat angles C4'-P-C4' energy: -64.048
flat angles P-C4'-P energy: -40.875
tors. eta vs tors. theta energy: -45.059
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 387
Temperature: 1.150000
Total energy: -565.391828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.391828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.729543 (E_RNA)
where:
Base-Base interactions energy: -326.007
where: short stacking energy: -156.869
Base-Backbone interact. energy: -0.598
local terms energy: -239.124705
where:
bonds (distance) C4'-P energy: -63.375
bonds (distance) P-C4' energy: -56.038
flat angles C4'-P-C4' energy: -63.648
flat angles P-C4'-P energy: -38.855
tors. eta vs tors. theta energy: -17.208
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 387
Temperature: 1.200000
Total energy: -550.016996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.016996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.405055 (E_RNA)
where:
Base-Base interactions energy: -300.559
where: short stacking energy: -173.636
Base-Backbone interact. energy: -1.086
local terms energy: -249.760583
where:
bonds (distance) C4'-P energy: -58.114
bonds (distance) P-C4' energy: -64.948
flat angles C4'-P-C4' energy: -55.935
flat angles P-C4'-P energy: -32.415
tors. eta vs tors. theta energy: -38.349
Dist. restrs. and SS energy: 1.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 387
Temperature: 1.250000
Total energy: -476.192003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.192003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.142815 (E_RNA)
where:
Base-Base interactions energy: -237.663
where: short stacking energy: -128.910
Base-Backbone interact. energy: 0.458
local terms energy: -239.937880
where:
bonds (distance) C4'-P energy: -64.203
bonds (distance) P-C4' energy: -58.367
flat angles C4'-P-C4' energy: -63.349
flat angles P-C4'-P energy: -35.440
tors. eta vs tors. theta energy: -18.579
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 387
Temperature: 1.300000
Total energy: -457.575382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.575382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.688561 (E_RNA)
where:
Base-Base interactions energy: -234.147
where: short stacking energy: -98.270
Base-Backbone interact. energy: -2.077
local terms energy: -221.464246
where:
bonds (distance) C4'-P energy: -41.740
bonds (distance) P-C4' energy: -69.989
flat angles C4'-P-C4' energy: -55.924
flat angles P-C4'-P energy: -41.966
tors. eta vs tors. theta energy: -11.846
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -405.271208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.271208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.407775 (E_RNA)
where:
Base-Base interactions energy: -215.480
where: short stacking energy: -89.939
Base-Backbone interact. energy: 3.009
local terms energy: -192.936991
where:
bonds (distance) C4'-P energy: -52.589
bonds (distance) P-C4' energy: -62.802
flat angles C4'-P-C4' energy: -44.258
flat angles P-C4'-P energy: -23.679
tors. eta vs tors. theta energy: -9.608
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -1050.217684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.217684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.282725 (E_RNA)
where:
Base-Base interactions energy: -685.025
where: short stacking energy: -287.109
Base-Backbone interact. energy: 0.312
local terms energy: -365.569012
where:
bonds (distance) C4'-P energy: -73.593
bonds (distance) P-C4' energy: -77.806
flat angles C4'-P-C4' energy: -78.399
flat angles P-C4'-P energy: -46.622
tors. eta vs tors. theta energy: -89.149
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 388
Temperature: 0.950000
Total energy: -1003.226853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.226853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.828231 (E_RNA)
where:
Base-Base interactions energy: -670.115
where: short stacking energy: -308.557
Base-Backbone interact. energy: -1.059
local terms energy: -332.654548
where:
bonds (distance) C4'-P energy: -62.626
bonds (distance) P-C4' energy: -60.768
flat angles C4'-P-C4' energy: -72.094
flat angles P-C4'-P energy: -45.214
tors. eta vs tors. theta energy: -91.953
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 388
Temperature: 1.000000
Total energy: -946.644571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.644571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.966612 (E_RNA)
where:
Base-Base interactions energy: -613.050
where: short stacking energy: -250.445
Base-Backbone interact. energy: -3.189
local terms energy: -330.727472
where:
bonds (distance) C4'-P energy: -69.399
bonds (distance) P-C4' energy: -66.745
flat angles C4'-P-C4' energy: -73.238
flat angles P-C4'-P energy: -52.843
tors. eta vs tors. theta energy: -68.502
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 388
Temperature: 1.050000
Total energy: -828.770104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.770104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.823411 (E_RNA)
where:
Base-Base interactions energy: -526.095
where: short stacking energy: -213.702
Base-Backbone interact. energy: -1.868
local terms energy: -300.859669
where:
bonds (distance) C4'-P energy: -57.155
bonds (distance) P-C4' energy: -72.573
flat angles C4'-P-C4' energy: -62.970
flat angles P-C4'-P energy: -41.484
tors. eta vs tors. theta energy: -66.678
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 388
Temperature: 1.100000
Total energy: -705.124903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.124903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.391382 (E_RNA)
where:
Base-Base interactions energy: -441.710
where: short stacking energy: -204.487
Base-Backbone interact. energy: 1.219
local terms energy: -264.900317
where:
bonds (distance) C4'-P energy: -50.419
bonds (distance) P-C4' energy: -54.931
flat angles C4'-P-C4' energy: -60.897
flat angles P-C4'-P energy: -48.009
tors. eta vs tors. theta energy: -50.644
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 388
Temperature: 1.150000
Total energy: -576.685158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.685158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.031740 (E_RNA)
where:
Base-Base interactions energy: -302.702
where: short stacking energy: -158.054
Base-Backbone interact. energy: -1.177
local terms energy: -273.153391
where:
bonds (distance) C4'-P energy: -77.975
bonds (distance) P-C4' energy: -62.246
flat angles C4'-P-C4' energy: -64.107
flat angles P-C4'-P energy: -42.506
tors. eta vs tors. theta energy: -26.319
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 388
Temperature: 1.200000
Total energy: -501.414256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.414256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.436543 (E_RNA)
where:
Base-Base interactions energy: -261.948
where: short stacking energy: -138.428
Base-Backbone interact. energy: -1.291
local terms energy: -238.197800
where:
bonds (distance) C4'-P energy: -59.543
bonds (distance) P-C4' energy: -56.470
flat angles C4'-P-C4' energy: -60.697
flat angles P-C4'-P energy: -37.012
tors. eta vs tors. theta energy: -24.476
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 388
Temperature: 1.250000
Total energy: -483.330107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.330107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.153531 (E_RNA)
where:
Base-Base interactions energy: -253.293
where: short stacking energy: -122.427
Base-Backbone interact. energy: -1.012
local terms energy: -229.848127
where:
bonds (distance) C4'-P energy: -60.573
bonds (distance) P-C4' energy: -61.117
flat angles C4'-P-C4' energy: -43.713
flat angles P-C4'-P energy: -51.128
tors. eta vs tors. theta energy: -13.317
Dist. restrs. and SS energy: 0.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 388
Temperature: 1.300000
Total energy: -463.171180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.171180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.327506 (E_RNA)
where:
Base-Base interactions energy: -236.630
where: short stacking energy: -134.316
Base-Backbone interact. energy: 0.405
local terms energy: -227.102719
where:
bonds (distance) C4'-P energy: -62.258
bonds (distance) P-C4' energy: -62.122
flat angles C4'-P-C4' energy: -42.232
flat angles P-C4'-P energy: -34.225
tors. eta vs tors. theta energy: -26.265
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -456.232680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.232680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.718860 (E_RNA)
where:
Base-Base interactions energy: -240.159
where: short stacking energy: -115.326
Base-Backbone interact. energy: 5.158
local terms energy: -221.718108
where:
bonds (distance) C4'-P energy: -68.731
bonds (distance) P-C4' energy: -57.335
flat angles C4'-P-C4' energy: -45.896
flat angles P-C4'-P energy: -28.387
tors. eta vs tors. theta energy: -21.368
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -1042.981264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.981264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.130014 (E_RNA)
where:
Base-Base interactions energy: -690.409
where: short stacking energy: -301.116
Base-Backbone interact. energy: -1.527
local terms energy: -351.193946
where:
bonds (distance) C4'-P energy: -65.823
bonds (distance) P-C4' energy: -73.302
flat angles C4'-P-C4' energy: -76.577
flat angles P-C4'-P energy: -51.958
tors. eta vs tors. theta energy: -83.535
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 389
Temperature: 0.950000
Total energy: -1019.428612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.428612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.732503 (E_RNA)
where:
Base-Base interactions energy: -672.486
where: short stacking energy: -292.185
Base-Backbone interact. energy: -1.323
local terms energy: -346.924050
where:
bonds (distance) C4'-P energy: -72.287
bonds (distance) P-C4' energy: -59.655
flat angles C4'-P-C4' energy: -75.874
flat angles P-C4'-P energy: -48.590
tors. eta vs tors. theta energy: -90.518
Dist. restrs. and SS energy: 1.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 389
Temperature: 1.000000
Total energy: -957.379377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.379377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.906550 (E_RNA)
where:
Base-Base interactions energy: -622.272
where: short stacking energy: -259.145
Base-Backbone interact. energy: 0.644
local terms energy: -336.277801
where:
bonds (distance) C4'-P energy: -68.712
bonds (distance) P-C4' energy: -74.535
flat angles C4'-P-C4' energy: -66.626
flat angles P-C4'-P energy: -47.382
tors. eta vs tors. theta energy: -79.023
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 389
Temperature: 1.050000
Total energy: -804.358293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.358293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.712830 (E_RNA)
where:
Base-Base interactions energy: -509.230
where: short stacking energy: -244.604
Base-Backbone interact. energy: 3.299
local terms energy: -298.781921
where:
bonds (distance) C4'-P energy: -63.977
bonds (distance) P-C4' energy: -48.360
flat angles C4'-P-C4' energy: -66.256
flat angles P-C4'-P energy: -46.245
tors. eta vs tors. theta energy: -73.944
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 389
Temperature: 1.100000
Total energy: -735.452603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.452603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.614026 (E_RNA)
where:
Base-Base interactions energy: -447.873
where: short stacking energy: -211.097
Base-Backbone interact. energy: -2.435
local terms energy: -285.306475
where:
bonds (distance) C4'-P energy: -64.832
bonds (distance) P-C4' energy: -56.733
flat angles C4'-P-C4' energy: -59.924
flat angles P-C4'-P energy: -41.827
tors. eta vs tors. theta energy: -61.991
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 389
Temperature: 1.150000
Total energy: -588.711468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.711468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.957435 (E_RNA)
where:
Base-Base interactions energy: -334.094
where: short stacking energy: -157.487
Base-Backbone interact. energy: 0.852
local terms energy: -255.716027
where:
bonds (distance) C4'-P energy: -63.461
bonds (distance) P-C4' energy: -56.375
flat angles C4'-P-C4' energy: -61.232
flat angles P-C4'-P energy: -47.704
tors. eta vs tors. theta energy: -26.945
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 389
Temperature: 1.200000
Total energy: -503.593834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.593834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.917034 (E_RNA)
where:
Base-Base interactions energy: -259.517
where: short stacking energy: -135.782
Base-Backbone interact. energy: -1.122
local terms energy: -243.278660
where:
bonds (distance) C4'-P energy: -59.454
bonds (distance) P-C4' energy: -66.901
flat angles C4'-P-C4' energy: -58.187
flat angles P-C4'-P energy: -44.052
tors. eta vs tors. theta energy: -14.685
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 389
Temperature: 1.250000
Total energy: -476.427043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.427043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.702428 (E_RNA)
where:
Base-Base interactions energy: -243.214
where: short stacking energy: -125.564
Base-Backbone interact. energy: -0.894
local terms energy: -232.594751
where:
bonds (distance) C4'-P energy: -55.519
bonds (distance) P-C4' energy: -70.189
flat angles C4'-P-C4' energy: -65.597
flat angles P-C4'-P energy: -32.923
tors. eta vs tors. theta energy: -8.367
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 389
Temperature: 1.300000
Total energy: -447.550158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.550158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.832884 (E_RNA)
where:
Base-Base interactions energy: -242.494
where: short stacking energy: -113.164
Base-Backbone interact. energy: -2.379
local terms energy: -202.960544
where:
bonds (distance) C4'-P energy: -43.122
bonds (distance) P-C4' energy: -58.241
flat angles C4'-P-C4' energy: -64.924
flat angles P-C4'-P energy: -24.118
tors. eta vs tors. theta energy: -12.556
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -446.378323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.378323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.508525 (E_RNA)
where:
Base-Base interactions energy: -235.914
where: short stacking energy: -103.289
Base-Backbone interact. energy: -1.936
local terms energy: -208.658752
where:
bonds (distance) C4'-P energy: -49.015
bonds (distance) P-C4' energy: -53.961
flat angles C4'-P-C4' energy: -60.510
flat angles P-C4'-P energy: -39.271
tors. eta vs tors. theta energy: -5.902
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -1041.876075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.876075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.897338 (E_RNA)
where:
Base-Base interactions energy: -690.101
where: short stacking energy: -313.624
Base-Backbone interact. energy: -1.140
local terms energy: -350.656867
where:
bonds (distance) C4'-P energy: -60.563
bonds (distance) P-C4' energy: -69.989
flat angles C4'-P-C4' energy: -76.030
flat angles P-C4'-P energy: -50.646
tors. eta vs tors. theta energy: -93.427
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 390
Temperature: 0.950000
Total energy: -1014.287794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.287794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.592048 (E_RNA)
where:
Base-Base interactions energy: -660.859
where: short stacking energy: -286.578
Base-Backbone interact. energy: -0.482
local terms energy: -353.251177
where:
bonds (distance) C4'-P energy: -70.097
bonds (distance) P-C4' energy: -68.134
flat angles C4'-P-C4' energy: -79.582
flat angles P-C4'-P energy: -49.231
tors. eta vs tors. theta energy: -86.206
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 390
Temperature: 1.000000
Total energy: -968.583731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.583731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.761755 (E_RNA)
where:
Base-Base interactions energy: -637.695
where: short stacking energy: -261.656
Base-Backbone interact. energy: -1.062
local terms energy: -330.004331
where:
bonds (distance) C4'-P energy: -63.879
bonds (distance) P-C4' energy: -65.291
flat angles C4'-P-C4' energy: -74.068
flat angles P-C4'-P energy: -48.772
tors. eta vs tors. theta energy: -77.995
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 390
Temperature: 1.050000
Total energy: -791.580747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.580747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.803781 (E_RNA)
where:
Base-Base interactions energy: -481.759
where: short stacking energy: -216.480
Base-Backbone interact. energy: -1.860
local terms energy: -308.184087
where:
bonds (distance) C4'-P energy: -61.422
bonds (distance) P-C4' energy: -72.967
flat angles C4'-P-C4' energy: -66.580
flat angles P-C4'-P energy: -44.846
tors. eta vs tors. theta energy: -62.368
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 390
Temperature: 1.100000
Total energy: -732.427744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.427744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.705071 (E_RNA)
where:
Base-Base interactions energy: -436.025
where: short stacking energy: -213.460
Base-Backbone interact. energy: -1.217
local terms energy: -295.463153
where:
bonds (distance) C4'-P energy: -68.075
bonds (distance) P-C4' energy: -61.377
flat angles C4'-P-C4' energy: -63.855
flat angles P-C4'-P energy: -42.489
tors. eta vs tors. theta energy: -59.667
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 390
Temperature: 1.150000
Total energy: -580.955142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.955142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.973568 (E_RNA)
where:
Base-Base interactions energy: -324.267
where: short stacking energy: -181.793
Base-Backbone interact. energy: -1.832
local terms energy: -254.874234
where:
bonds (distance) C4'-P energy: -49.079
bonds (distance) P-C4' energy: -60.468
flat angles C4'-P-C4' energy: -69.005
flat angles P-C4'-P energy: -33.532
tors. eta vs tors. theta energy: -42.790
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 390
Temperature: 1.200000
Total energy: -500.817151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.817151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.002003 (E_RNA)
where:
Base-Base interactions energy: -292.615
where: short stacking energy: -124.321
Base-Backbone interact. energy: 0.172
local terms energy: -208.558524
where:
bonds (distance) C4'-P energy: -53.159
bonds (distance) P-C4' energy: -63.003
flat angles C4'-P-C4' energy: -47.672
flat angles P-C4'-P energy: -31.088
tors. eta vs tors. theta energy: -13.637
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 390
Temperature: 1.250000
Total energy: -471.589447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.589447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.933624 (E_RNA)
where:
Base-Base interactions energy: -257.344
where: short stacking energy: -119.859
Base-Backbone interact. energy: 0.281
local terms energy: -214.871008
where:
bonds (distance) C4'-P energy: -55.580
bonds (distance) P-C4' energy: -60.839
flat angles C4'-P-C4' energy: -54.504
flat angles P-C4'-P energy: -34.775
tors. eta vs tors. theta energy: -9.173
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 390
Temperature: 1.300000
Total energy: -440.828225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.828225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.545188 (E_RNA)
where:
Base-Base interactions energy: -224.531
where: short stacking energy: -122.170
Base-Backbone interact. energy: -0.455
local terms energy: -216.558528
where:
bonds (distance) C4'-P energy: -60.851
bonds (distance) P-C4' energy: -66.397
flat angles C4'-P-C4' energy: -53.705
flat angles P-C4'-P energy: -38.611
tors. eta vs tors. theta energy: 3.005
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -424.296799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.296799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.677235 (E_RNA)
where:
Base-Base interactions energy: -219.122
where: short stacking energy: -118.220
Base-Backbone interact. energy: -0.376
local terms energy: -205.178564
where:
bonds (distance) C4'-P energy: -60.105
bonds (distance) P-C4' energy: -61.639
flat angles C4'-P-C4' energy: -46.994
flat angles P-C4'-P energy: -36.831
tors. eta vs tors. theta energy: 0.391
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -1034.515137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.515137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.547757 (E_RNA)
where:
Base-Base interactions energy: -690.393
where: short stacking energy: -307.463
Base-Backbone interact. energy: -0.758
local terms energy: -343.396978
where:
bonds (distance) C4'-P energy: -67.332
bonds (distance) P-C4' energy: -66.011
flat angles C4'-P-C4' energy: -79.403
flat angles P-C4'-P energy: -46.525
tors. eta vs tors. theta energy: -84.125
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 391
Temperature: 0.950000
Total energy: -1007.591950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.591950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.795078 (E_RNA)
where:
Base-Base interactions energy: -655.959
where: short stacking energy: -314.892
Base-Backbone interact. energy: 0.665
local terms energy: -352.500976
where:
bonds (distance) C4'-P energy: -69.121
bonds (distance) P-C4' energy: -69.010
flat angles C4'-P-C4' energy: -80.015
flat angles P-C4'-P energy: -36.668
tors. eta vs tors. theta energy: -97.687
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 391
Temperature: 1.000000
Total energy: -929.948423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.948423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.244045 (E_RNA)
where:
Base-Base interactions energy: -596.714
where: short stacking energy: -266.547
Base-Backbone interact. energy: -1.813
local terms energy: -331.716520
where:
bonds (distance) C4'-P energy: -67.840
bonds (distance) P-C4' energy: -65.746
flat angles C4'-P-C4' energy: -71.523
flat angles P-C4'-P energy: -52.147
tors. eta vs tors. theta energy: -74.460
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 391
Temperature: 1.050000
Total energy: -771.674952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.674952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.719100 (E_RNA)
where:
Base-Base interactions energy: -474.302
where: short stacking energy: -229.054
Base-Backbone interact. energy: -1.341
local terms energy: -296.075507
where:
bonds (distance) C4'-P energy: -61.766
bonds (distance) P-C4' energy: -65.190
flat angles C4'-P-C4' energy: -64.018
flat angles P-C4'-P energy: -44.120
tors. eta vs tors. theta energy: -60.983
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 391
Temperature: 1.100000
Total energy: -751.638324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.638324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.819456 (E_RNA)
where:
Base-Base interactions energy: -451.277
where: short stacking energy: -200.508
Base-Backbone interact. energy: -0.678
local terms energy: -299.863990
where:
bonds (distance) C4'-P energy: -69.261
bonds (distance) P-C4' energy: -74.230
flat angles C4'-P-C4' energy: -67.107
flat angles P-C4'-P energy: -42.488
tors. eta vs tors. theta energy: -46.778
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 391
Temperature: 1.150000
Total energy: -606.067998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.067998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.244877 (E_RNA)
where:
Base-Base interactions energy: -348.560
where: short stacking energy: -198.070
Base-Backbone interact. energy: -0.997
local terms energy: -256.687909
where:
bonds (distance) C4'-P energy: -55.590
bonds (distance) P-C4' energy: -62.281
flat angles C4'-P-C4' energy: -41.554
flat angles P-C4'-P energy: -42.105
tors. eta vs tors. theta energy: -55.157
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 391
Temperature: 1.200000
Total energy: -509.414507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.414507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.106275 (E_RNA)
where:
Base-Base interactions energy: -298.973
where: short stacking energy: -155.521
Base-Backbone interact. energy: -2.228
local terms energy: -208.904961
where:
bonds (distance) C4'-P energy: -54.658
bonds (distance) P-C4' energy: -65.295
flat angles C4'-P-C4' energy: -56.112
flat angles P-C4'-P energy: -24.644
tors. eta vs tors. theta energy: -8.196
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 391
Temperature: 1.250000
Total energy: -484.923186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.923186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.180443 (E_RNA)
where:
Base-Base interactions energy: -274.519
where: short stacking energy: -118.484
Base-Backbone interact. energy: 1.067
local terms energy: -211.728758
where:
bonds (distance) C4'-P energy: -56.822
bonds (distance) P-C4' energy: -53.773
flat angles C4'-P-C4' energy: -46.297
flat angles P-C4'-P energy: -40.745
tors. eta vs tors. theta energy: -14.092
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 391
Temperature: 1.300000
Total energy: -440.407318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.407318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.055407 (E_RNA)
where:
Base-Base interactions energy: -242.785
where: short stacking energy: -110.839
Base-Backbone interact. energy: 2.358
local terms energy: -200.628449
where:
bonds (distance) C4'-P energy: -60.160
bonds (distance) P-C4' energy: -59.585
flat angles C4'-P-C4' energy: -47.174
flat angles P-C4'-P energy: -31.888
tors. eta vs tors. theta energy: -1.822
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -416.466666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.466666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.815124 (E_RNA)
where:
Base-Base interactions energy: -216.407
where: short stacking energy: -113.775
Base-Backbone interact. energy: -0.233
local terms energy: -200.175068
where:
bonds (distance) C4'-P energy: -58.990
bonds (distance) P-C4' energy: -51.645
flat angles C4'-P-C4' energy: -49.512
flat angles P-C4'-P energy: -35.586
tors. eta vs tors. theta energy: -4.442
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -1074.431664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.431664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.573243 (E_RNA)
where:
Base-Base interactions energy: -711.246
where: short stacking energy: -320.490
Base-Backbone interact. energy: 2.564
local terms energy: -365.891231
where:
bonds (distance) C4'-P energy: -74.708
bonds (distance) P-C4' energy: -70.973
flat angles C4'-P-C4' energy: -78.197
flat angles P-C4'-P energy: -52.593
tors. eta vs tors. theta energy: -89.421
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 392
Temperature: 0.950000
Total energy: -999.960493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.960493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.325998 (E_RNA)
where:
Base-Base interactions energy: -675.548
where: short stacking energy: -287.950
Base-Backbone interact. energy: 6.337
local terms energy: -331.114752
where:
bonds (distance) C4'-P energy: -58.899
bonds (distance) P-C4' energy: -57.104
flat angles C4'-P-C4' energy: -76.350
flat angles P-C4'-P energy: -51.060
tors. eta vs tors. theta energy: -87.702
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 392
Temperature: 1.000000
Total energy: -938.032004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.032004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.186368 (E_RNA)
where:
Base-Base interactions energy: -607.467
where: short stacking energy: -275.761
Base-Backbone interact. energy: -2.028
local terms energy: -328.691584
where:
bonds (distance) C4'-P energy: -49.573
bonds (distance) P-C4' energy: -73.709
flat angles C4'-P-C4' energy: -82.179
flat angles P-C4'-P energy: -48.465
tors. eta vs tors. theta energy: -74.766
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 392
Temperature: 1.050000
Total energy: -813.409862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.409862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.774135 (E_RNA)
where:
Base-Base interactions energy: -506.683
where: short stacking energy: -233.785
Base-Backbone interact. energy: -0.982
local terms energy: -306.109238
where:
bonds (distance) C4'-P energy: -59.478
bonds (distance) P-C4' energy: -65.801
flat angles C4'-P-C4' energy: -62.374
flat angles P-C4'-P energy: -47.264
tors. eta vs tors. theta energy: -71.192
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 392
Temperature: 1.100000
Total energy: -739.752979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.752979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.181894 (E_RNA)
where:
Base-Base interactions energy: -448.001
where: short stacking energy: -206.509
Base-Backbone interact. energy: -0.446
local terms energy: -291.735319
where:
bonds (distance) C4'-P energy: -68.712
bonds (distance) P-C4' energy: -57.310
flat angles C4'-P-C4' energy: -69.122
flat angles P-C4'-P energy: -40.542
tors. eta vs tors. theta energy: -56.049
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 392
Temperature: 1.150000
Total energy: -540.030411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.030411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.064166 (E_RNA)
where:
Base-Base interactions energy: -291.800
where: short stacking energy: -157.779
Base-Backbone interact. energy: -2.244
local terms energy: -246.019926
where:
bonds (distance) C4'-P energy: -58.547
bonds (distance) P-C4' energy: -67.981
flat angles C4'-P-C4' energy: -54.995
flat angles P-C4'-P energy: -32.297
tors. eta vs tors. theta energy: -32.200
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 392
Temperature: 1.200000
Total energy: -497.800981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.800981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.016040 (E_RNA)
where:
Base-Base interactions energy: -263.846
where: short stacking energy: -147.832
Base-Backbone interact. energy: 1.672
local terms energy: -235.842187
where:
bonds (distance) C4'-P energy: -58.093
bonds (distance) P-C4' energy: -58.316
flat angles C4'-P-C4' energy: -56.870
flat angles P-C4'-P energy: -39.133
tors. eta vs tors. theta energy: -23.431
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 392
Temperature: 1.250000
Total energy: -492.319788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.319788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.513038 (E_RNA)
where:
Base-Base interactions energy: -272.991
where: short stacking energy: -149.461
Base-Backbone interact. energy: 0.848
local terms energy: -220.370657
where:
bonds (distance) C4'-P energy: -57.501
bonds (distance) P-C4' energy: -65.085
flat angles C4'-P-C4' energy: -52.611
flat angles P-C4'-P energy: -34.919
tors. eta vs tors. theta energy: -10.255
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 392
Temperature: 1.300000
Total energy: -431.093902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.093902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.461152 (E_RNA)
where:
Base-Base interactions energy: -218.604
where: short stacking energy: -103.709
Base-Backbone interact. energy: 2.757
local terms energy: -215.613483
where:
bonds (distance) C4'-P energy: -49.168
bonds (distance) P-C4' energy: -69.920
flat angles C4'-P-C4' energy: -44.792
flat angles P-C4'-P energy: -35.291
tors. eta vs tors. theta energy: -16.443
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -477.437690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.437690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.544493 (E_RNA)
where:
Base-Base interactions energy: -252.904
where: short stacking energy: -120.099
Base-Backbone interact. energy: 1.128
local terms energy: -225.768393
where:
bonds (distance) C4'-P energy: -57.870
bonds (distance) P-C4' energy: -62.979
flat angles C4'-P-C4' energy: -50.174
flat angles P-C4'-P energy: -42.419
tors. eta vs tors. theta energy: -12.327
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -1060.935728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.935728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.013797 (E_RNA)
where:
Base-Base interactions energy: -702.438
where: short stacking energy: -308.059
Base-Backbone interact. energy: -0.665
local terms energy: -357.910525
where:
bonds (distance) C4'-P energy: -81.447
bonds (distance) P-C4' energy: -60.855
flat angles C4'-P-C4' energy: -74.158
flat angles P-C4'-P energy: -54.650
tors. eta vs tors. theta energy: -86.801
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 393
Temperature: 0.950000
Total energy: -983.572557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.572557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.687751 (E_RNA)
where:
Base-Base interactions energy: -644.096
where: short stacking energy: -279.755
Base-Backbone interact. energy: -2.125
local terms energy: -337.466447
where:
bonds (distance) C4'-P energy: -67.333
bonds (distance) P-C4' energy: -74.578
flat angles C4'-P-C4' energy: -71.823
flat angles P-C4'-P energy: -44.482
tors. eta vs tors. theta energy: -79.251
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 393
Temperature: 1.000000
Total energy: -934.729690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.729690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.896512 (E_RNA)
where:
Base-Base interactions energy: -614.250
where: short stacking energy: -257.015
Base-Backbone interact. energy: -2.188
local terms energy: -318.458970
where:
bonds (distance) C4'-P energy: -70.902
bonds (distance) P-C4' energy: -74.560
flat angles C4'-P-C4' energy: -61.599
flat angles P-C4'-P energy: -45.880
tors. eta vs tors. theta energy: -65.518
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 393
Temperature: 1.050000
Total energy: -838.185925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.185925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.745797 (E_RNA)
where:
Base-Base interactions energy: -530.289
where: short stacking energy: -236.637
Base-Backbone interact. energy: -1.131
local terms energy: -307.325411
where:
bonds (distance) C4'-P energy: -56.372
bonds (distance) P-C4' energy: -70.877
flat angles C4'-P-C4' energy: -67.163
flat angles P-C4'-P energy: -43.001
tors. eta vs tors. theta energy: -69.913
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 393
Temperature: 1.100000
Total energy: -783.839888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.839888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.049081 (E_RNA)
where:
Base-Base interactions energy: -485.638
where: short stacking energy: -233.627
Base-Backbone interact. energy: -3.383
local terms energy: -295.028099
where:
bonds (distance) C4'-P energy: -63.604
bonds (distance) P-C4' energy: -63.231
flat angles C4'-P-C4' energy: -73.303
flat angles P-C4'-P energy: -32.091
tors. eta vs tors. theta energy: -62.800
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 393
Temperature: 1.150000
Total energy: -573.197755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.197755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.344616 (E_RNA)
where:
Base-Base interactions energy: -313.507
where: short stacking energy: -134.054
Base-Backbone interact. energy: -2.228
local terms energy: -257.608757
where:
bonds (distance) C4'-P energy: -67.827
bonds (distance) P-C4' energy: -65.948
flat angles C4'-P-C4' energy: -59.095
flat angles P-C4'-P energy: -47.685
tors. eta vs tors. theta energy: -17.053
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 393
Temperature: 1.200000
Total energy: -529.993586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.993586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.054658 (E_RNA)
where:
Base-Base interactions energy: -296.347
where: short stacking energy: -122.317
Base-Backbone interact. energy: 3.684
local terms energy: -237.391802
where:
bonds (distance) C4'-P energy: -59.402
bonds (distance) P-C4' energy: -69.774
flat angles C4'-P-C4' energy: -66.335
flat angles P-C4'-P energy: -34.245
tors. eta vs tors. theta energy: -7.637
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 393
Temperature: 1.250000
Total energy: -458.747353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.747353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.952474 (E_RNA)
where:
Base-Base interactions energy: -242.686
where: short stacking energy: -120.983
Base-Backbone interact. energy: -1.164
local terms energy: -215.101756
where:
bonds (distance) C4'-P energy: -47.007
bonds (distance) P-C4' energy: -54.381
flat angles C4'-P-C4' energy: -68.897
flat angles P-C4'-P energy: -37.254
tors. eta vs tors. theta energy: -7.563
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 393
Temperature: 1.300000
Total energy: -473.920139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.920139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.510871 (E_RNA)
where:
Base-Base interactions energy: -257.122
where: short stacking energy: -146.789
Base-Backbone interact. energy: -1.239
local terms energy: -216.149672
where:
bonds (distance) C4'-P energy: -51.062
bonds (distance) P-C4' energy: -55.553
flat angles C4'-P-C4' energy: -62.850
flat angles P-C4'-P energy: -18.985
tors. eta vs tors. theta energy: -27.700
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -451.944999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.944999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.156747 (E_RNA)
where:
Base-Base interactions energy: -229.913
where: short stacking energy: -102.887
Base-Backbone interact. energy: -2.555
local terms energy: -219.688633
where:
bonds (distance) C4'-P energy: -43.721
bonds (distance) P-C4' energy: -62.279
flat angles C4'-P-C4' energy: -55.152
flat angles P-C4'-P energy: -43.413
tors. eta vs tors. theta energy: -15.124
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -1067.053291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.053291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.130914 (E_RNA)
where:
Base-Base interactions energy: -702.918
where: short stacking energy: -304.746
Base-Backbone interact. energy: -2.103
local terms energy: -362.109810
where:
bonds (distance) C4'-P energy: -70.861
bonds (distance) P-C4' energy: -66.511
flat angles C4'-P-C4' energy: -67.302
flat angles P-C4'-P energy: -59.574
tors. eta vs tors. theta energy: -97.862
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 394
Temperature: 0.950000
Total energy: -994.689283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.689283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.996630 (E_RNA)
where:
Base-Base interactions energy: -654.835
where: short stacking energy: -303.150
Base-Backbone interact. energy: -1.976
local terms energy: -338.185852
where:
bonds (distance) C4'-P energy: -68.564
bonds (distance) P-C4' energy: -64.291
flat angles C4'-P-C4' energy: -63.195
flat angles P-C4'-P energy: -53.709
tors. eta vs tors. theta energy: -88.427
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 394
Temperature: 1.000000
Total energy: -953.169904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.169904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.361204 (E_RNA)
where:
Base-Base interactions energy: -634.605
where: short stacking energy: -285.761
Base-Backbone interact. energy: -2.024
local terms energy: -316.732290
where:
bonds (distance) C4'-P energy: -63.204
bonds (distance) P-C4' energy: -61.784
flat angles C4'-P-C4' energy: -71.585
flat angles P-C4'-P energy: -42.425
tors. eta vs tors. theta energy: -77.734
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 394
Temperature: 1.050000
Total energy: -723.064558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.064558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.149329 (E_RNA)
where:
Base-Base interactions energy: -444.914
where: short stacking energy: -231.231
Base-Backbone interact. energy: -1.845
local terms energy: -276.390160
where:
bonds (distance) C4'-P energy: -52.668
bonds (distance) P-C4' energy: -66.013
flat angles C4'-P-C4' energy: -64.740
flat angles P-C4'-P energy: -43.175
tors. eta vs tors. theta energy: -49.794
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 394
Temperature: 1.100000
Total energy: -795.964076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.964076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.180225 (E_RNA)
where:
Base-Base interactions energy: -485.598
where: short stacking energy: -231.940
Base-Backbone interact. energy: 0.332
local terms energy: -310.914315
where:
bonds (distance) C4'-P energy: -56.927
bonds (distance) P-C4' energy: -64.384
flat angles C4'-P-C4' energy: -72.226
flat angles P-C4'-P energy: -50.420
tors. eta vs tors. theta energy: -66.957
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 394
Temperature: 1.150000
Total energy: -563.062989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.062989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.157768 (E_RNA)
where:
Base-Base interactions energy: -317.602
where: short stacking energy: -162.135
Base-Backbone interact. energy: -0.726
local terms energy: -244.829395
where:
bonds (distance) C4'-P energy: -68.077
bonds (distance) P-C4' energy: -59.977
flat angles C4'-P-C4' energy: -61.216
flat angles P-C4'-P energy: -25.056
tors. eta vs tors. theta energy: -30.502
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 394
Temperature: 1.200000
Total energy: -497.599942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.599942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.784890 (E_RNA)
where:
Base-Base interactions energy: -258.830
where: short stacking energy: -144.045
Base-Backbone interact. energy: -0.346
local terms energy: -238.608734
where:
bonds (distance) C4'-P energy: -55.785
bonds (distance) P-C4' energy: -66.415
flat angles C4'-P-C4' energy: -63.692
flat angles P-C4'-P energy: -35.056
tors. eta vs tors. theta energy: -17.660
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 394
Temperature: 1.250000
Total energy: -477.293679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.293679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.992672 (E_RNA)
where:
Base-Base interactions energy: -262.087
where: short stacking energy: -115.834
Base-Backbone interact. energy: -2.057
local terms energy: -213.848129
where:
bonds (distance) C4'-P energy: -52.939
bonds (distance) P-C4' energy: -59.246
flat angles C4'-P-C4' energy: -55.050
flat angles P-C4'-P energy: -39.539
tors. eta vs tors. theta energy: -7.075
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 394
Temperature: 1.300000
Total energy: -442.120791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.120791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.176761 (E_RNA)
where:
Base-Base interactions energy: -239.183
where: short stacking energy: -111.520
Base-Backbone interact. energy: 1.206
local terms energy: -204.199690
where:
bonds (distance) C4'-P energy: -55.988
bonds (distance) P-C4' energy: -52.388
flat angles C4'-P-C4' energy: -48.925
flat angles P-C4'-P energy: -35.242
tors. eta vs tors. theta energy: -11.657
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -408.365867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.365867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.655540 (E_RNA)
where:
Base-Base interactions energy: -217.256
where: short stacking energy: -110.427
Base-Backbone interact. energy: 0.456
local terms energy: -191.854808
where:
bonds (distance) C4'-P energy: -62.588
bonds (distance) P-C4' energy: -45.418
flat angles C4'-P-C4' energy: -51.454
flat angles P-C4'-P energy: -29.089
tors. eta vs tors. theta energy: -3.307
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -1047.762570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.762570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.874563 (E_RNA)
where:
Base-Base interactions energy: -683.842
where: short stacking energy: -316.964
Base-Backbone interact. energy: -1.955
local terms energy: -362.077261
where:
bonds (distance) C4'-P energy: -68.037
bonds (distance) P-C4' energy: -63.982
flat angles C4'-P-C4' energy: -82.839
flat angles P-C4'-P energy: -44.424
tors. eta vs tors. theta energy: -102.795
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 395
Temperature: 0.950000
Total energy: -986.912397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.912397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.067249 (E_RNA)
where:
Base-Base interactions energy: -651.847
where: short stacking energy: -308.359
Base-Backbone interact. energy: -2.919
local terms energy: -332.301589
where:
bonds (distance) C4'-P energy: -67.507
bonds (distance) P-C4' energy: -66.857
flat angles C4'-P-C4' energy: -66.253
flat angles P-C4'-P energy: -45.520
tors. eta vs tors. theta energy: -86.165
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 395
Temperature: 1.000000
Total energy: -942.924629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.924629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.079487 (E_RNA)
where:
Base-Base interactions energy: -616.540
where: short stacking energy: -260.780
Base-Backbone interact. energy: -1.669
local terms energy: -324.870357
where:
bonds (distance) C4'-P energy: -67.443
bonds (distance) P-C4' energy: -72.151
flat angles C4'-P-C4' energy: -70.535
flat angles P-C4'-P energy: -44.726
tors. eta vs tors. theta energy: -70.015
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 395
Temperature: 1.050000
Total energy: -804.504572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.504572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.744859 (E_RNA)
where:
Base-Base interactions energy: -500.663
where: short stacking energy: -221.199
Base-Backbone interact. energy: 1.545
local terms energy: -305.626516
where:
bonds (distance) C4'-P energy: -70.722
bonds (distance) P-C4' energy: -64.049
flat angles C4'-P-C4' energy: -63.162
flat angles P-C4'-P energy: -46.994
tors. eta vs tors. theta energy: -60.700
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 395
Temperature: 1.100000
Total energy: -757.301647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.301647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.508880 (E_RNA)
where:
Base-Base interactions energy: -474.360
where: short stacking energy: -217.487
Base-Backbone interact. energy: -0.835
local terms energy: -283.314395
where:
bonds (distance) C4'-P energy: -56.602
bonds (distance) P-C4' energy: -56.889
flat angles C4'-P-C4' energy: -63.007
flat angles P-C4'-P energy: -40.153
tors. eta vs tors. theta energy: -66.664
Dist. restrs. and SS energy: 1.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 395
Temperature: 1.150000
Total energy: -566.597373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.597373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.072845 (E_RNA)
where:
Base-Base interactions energy: -308.857
where: short stacking energy: -155.951
Base-Backbone interact. energy: -0.519
local terms energy: -257.696754
where:
bonds (distance) C4'-P energy: -67.452
bonds (distance) P-C4' energy: -65.100
flat angles C4'-P-C4' energy: -68.084
flat angles P-C4'-P energy: -31.083
tors. eta vs tors. theta energy: -25.977
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 395
Temperature: 1.200000
Total energy: -482.530229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.530229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.731517 (E_RNA)
where:
Base-Base interactions energy: -256.689
where: short stacking energy: -132.944
Base-Backbone interact. energy: -1.502
local terms energy: -224.539656
where:
bonds (distance) C4'-P energy: -60.149
bonds (distance) P-C4' energy: -55.268
flat angles C4'-P-C4' energy: -58.569
flat angles P-C4'-P energy: -31.861
tors. eta vs tors. theta energy: -18.692
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 395
Temperature: 1.250000
Total energy: -484.227833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.227833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.368640 (E_RNA)
where:
Base-Base interactions energy: -268.926
where: short stacking energy: -151.733
Base-Backbone interact. energy: -0.766
local terms energy: -214.676526
where:
bonds (distance) C4'-P energy: -49.215
bonds (distance) P-C4' energy: -51.975
flat angles C4'-P-C4' energy: -49.361
flat angles P-C4'-P energy: -31.271
tors. eta vs tors. theta energy: -32.855
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 395
Temperature: 1.300000
Total energy: -472.232467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.232467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.346098 (E_RNA)
where:
Base-Base interactions energy: -234.274
where: short stacking energy: -107.670
Base-Backbone interact. energy: 0.617
local terms energy: -238.688804
where:
bonds (distance) C4'-P energy: -70.031
bonds (distance) P-C4' energy: -66.661
flat angles C4'-P-C4' energy: -59.147
flat angles P-C4'-P energy: -34.340
tors. eta vs tors. theta energy: -8.509
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -442.851188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.851188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.256175 (E_RNA)
where:
Base-Base interactions energy: -245.264
where: short stacking energy: -110.264
Base-Backbone interact. energy: 1.564
local terms energy: -199.556173
where:
bonds (distance) C4'-P energy: -50.573
bonds (distance) P-C4' energy: -59.231
flat angles C4'-P-C4' energy: -35.139
flat angles P-C4'-P energy: -42.087
tors. eta vs tors. theta energy: -12.525
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -1043.712075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.712075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.220225 (E_RNA)
where:
Base-Base interactions energy: -702.437
where: short stacking energy: -323.015
Base-Backbone interact. energy: 0.760
local terms energy: -342.543232
where:
bonds (distance) C4'-P energy: -57.407
bonds (distance) P-C4' energy: -74.149
flat angles C4'-P-C4' energy: -73.647
flat angles P-C4'-P energy: -46.825
tors. eta vs tors. theta energy: -90.516
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 396
Temperature: 0.950000
Total energy: -992.545660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.545660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.581895 (E_RNA)
where:
Base-Base interactions energy: -636.774
where: short stacking energy: -292.352
Base-Backbone interact. energy: -1.292
local terms energy: -354.515617
where:
bonds (distance) C4'-P energy: -68.008
bonds (distance) P-C4' energy: -69.435
flat angles C4'-P-C4' energy: -79.749
flat angles P-C4'-P energy: -46.668
tors. eta vs tors. theta energy: -90.655
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 396
Temperature: 1.000000
Total energy: -930.424505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.424505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.559189 (E_RNA)
where:
Base-Base interactions energy: -599.909
where: short stacking energy: -242.473
Base-Backbone interact. energy: -1.798
local terms energy: -328.851707
where:
bonds (distance) C4'-P energy: -63.138
bonds (distance) P-C4' energy: -70.625
flat angles C4'-P-C4' energy: -66.028
flat angles P-C4'-P energy: -52.876
tors. eta vs tors. theta energy: -76.184
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 396
Temperature: 1.050000
Total energy: -776.088672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.088672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.253939 (E_RNA)
where:
Base-Base interactions energy: -461.083
where: short stacking energy: -243.847
Base-Backbone interact. energy: 2.244
local terms energy: -317.414712
where:
bonds (distance) C4'-P energy: -65.834
bonds (distance) P-C4' energy: -70.125
flat angles C4'-P-C4' energy: -69.804
flat angles P-C4'-P energy: -36.814
tors. eta vs tors. theta energy: -74.839
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 396
Temperature: 1.100000
Total energy: -782.100326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.100326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.336801 (E_RNA)
where:
Base-Base interactions energy: -476.994
where: short stacking energy: -219.418
Base-Backbone interact. energy: 0.060
local terms energy: -305.403495
where:
bonds (distance) C4'-P energy: -66.047
bonds (distance) P-C4' energy: -70.190
flat angles C4'-P-C4' energy: -71.078
flat angles P-C4'-P energy: -39.223
tors. eta vs tors. theta energy: -58.865
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 396
Temperature: 1.150000
Total energy: -553.995309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.995309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.548412 (E_RNA)
where:
Base-Base interactions energy: -316.806
where: short stacking energy: -141.220
Base-Backbone interact. energy: 0.967
local terms energy: -238.709729
where:
bonds (distance) C4'-P energy: -60.788
bonds (distance) P-C4' energy: -68.753
flat angles C4'-P-C4' energy: -66.232
flat angles P-C4'-P energy: -36.044
tors. eta vs tors. theta energy: -6.893
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 396
Temperature: 1.200000
Total energy: -513.461912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.461912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.661105 (E_RNA)
where:
Base-Base interactions energy: -262.676
where: short stacking energy: -128.606
Base-Backbone interact. energy: -1.454
local terms energy: -250.531598
where:
bonds (distance) C4'-P energy: -46.749
bonds (distance) P-C4' energy: -71.614
flat angles C4'-P-C4' energy: -68.478
flat angles P-C4'-P energy: -39.179
tors. eta vs tors. theta energy: -24.511
Dist. restrs. and SS energy: 1.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 396
Temperature: 1.250000
Total energy: -476.784010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.784010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.750779 (E_RNA)
where:
Base-Base interactions energy: -251.988
where: short stacking energy: -129.594
Base-Backbone interact. energy: 0.351
local terms energy: -227.113913
where:
bonds (distance) C4'-P energy: -59.774
bonds (distance) P-C4' energy: -52.075
flat angles C4'-P-C4' energy: -67.339
flat angles P-C4'-P energy: -29.810
tors. eta vs tors. theta energy: -18.115
Dist. restrs. and SS energy: 1.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 396
Temperature: 1.300000
Total energy: -462.801704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.801704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.697483 (E_RNA)
where:
Base-Base interactions energy: -251.376
where: short stacking energy: -118.817
Base-Backbone interact. energy: -0.605
local terms energy: -211.717073
where:
bonds (distance) C4'-P energy: -50.389
bonds (distance) P-C4' energy: -61.885
flat angles C4'-P-C4' energy: -53.968
flat angles P-C4'-P energy: -33.966
tors. eta vs tors. theta energy: -11.510
Dist. restrs. and SS energy: 0.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -431.942199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.942199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.481780 (E_RNA)
where:
Base-Base interactions energy: -227.134
where: short stacking energy: -116.423
Base-Backbone interact. energy: -1.334
local terms energy: -204.013681
where:
bonds (distance) C4'-P energy: -53.050
bonds (distance) P-C4' energy: -53.095
flat angles C4'-P-C4' energy: -51.201
flat angles P-C4'-P energy: -36.175
tors. eta vs tors. theta energy: -10.493
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -1039.282002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.282002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.660447 (E_RNA)
where:
Base-Base interactions energy: -685.244
where: short stacking energy: -313.841
Base-Backbone interact. energy: -3.419
local terms energy: -350.997439
where:
bonds (distance) C4'-P energy: -70.751
bonds (distance) P-C4' energy: -67.327
flat angles C4'-P-C4' energy: -79.358
flat angles P-C4'-P energy: -43.334
tors. eta vs tors. theta energy: -90.228
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 397
Temperature: 0.950000
Total energy: -993.072012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.072012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.293106 (E_RNA)
where:
Base-Base interactions energy: -641.672
where: short stacking energy: -279.822
Base-Backbone interact. energy: -0.190
local terms energy: -351.431383
where:
bonds (distance) C4'-P energy: -69.251
bonds (distance) P-C4' energy: -66.963
flat angles C4'-P-C4' energy: -78.127
flat angles P-C4'-P energy: -50.653
tors. eta vs tors. theta energy: -86.437
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 397
Temperature: 1.000000
Total energy: -943.412301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.412301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.640637 (E_RNA)
where:
Base-Base interactions energy: -610.423
where: short stacking energy: -257.021
Base-Backbone interact. energy: -2.626
local terms energy: -330.590854
where:
bonds (distance) C4'-P energy: -75.250
bonds (distance) P-C4' energy: -64.029
flat angles C4'-P-C4' energy: -70.125
flat angles P-C4'-P energy: -46.429
tors. eta vs tors. theta energy: -74.758
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 397
Temperature: 1.050000
Total energy: -796.207338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.207338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.338956 (E_RNA)
where:
Base-Base interactions energy: -503.596
where: short stacking energy: -245.048
Base-Backbone interact. energy: 3.409
local terms energy: -296.152913
where:
bonds (distance) C4'-P energy: -60.918
bonds (distance) P-C4' energy: -69.499
flat angles C4'-P-C4' energy: -62.078
flat angles P-C4'-P energy: -34.799
tors. eta vs tors. theta energy: -68.859
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 397
Temperature: 1.100000
Total energy: -720.590865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.590865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.951932 (E_RNA)
where:
Base-Base interactions energy: -447.623
where: short stacking energy: -183.590
Base-Backbone interact. energy: 1.231
local terms energy: -274.560467
where:
bonds (distance) C4'-P energy: -61.605
bonds (distance) P-C4' energy: -71.568
flat angles C4'-P-C4' energy: -63.647
flat angles P-C4'-P energy: -34.277
tors. eta vs tors. theta energy: -43.463
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 397
Temperature: 1.150000
Total energy: -544.733273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.733273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.771144 (E_RNA)
where:
Base-Base interactions energy: -302.880
where: short stacking energy: -149.899
Base-Backbone interact. energy: -0.687
local terms energy: -241.204533
where:
bonds (distance) C4'-P energy: -55.230
bonds (distance) P-C4' energy: -63.339
flat angles C4'-P-C4' energy: -59.863
flat angles P-C4'-P energy: -37.686
tors. eta vs tors. theta energy: -25.086
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 397
Temperature: 1.200000
Total energy: -534.312269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.312269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.923202 (E_RNA)
where:
Base-Base interactions energy: -292.393
where: short stacking energy: -137.216
Base-Backbone interact. energy: 0.216
local terms energy: -242.746507
where:
bonds (distance) C4'-P energy: -62.860
bonds (distance) P-C4' energy: -64.612
flat angles C4'-P-C4' energy: -61.890
flat angles P-C4'-P energy: -35.587
tors. eta vs tors. theta energy: -17.798
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 397
Temperature: 1.250000
Total energy: -492.321694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.321694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.894313 (E_RNA)
where:
Base-Base interactions energy: -260.693
where: short stacking energy: -119.091
Base-Backbone interact. energy: 1.651
local terms energy: -233.852178
where:
bonds (distance) C4'-P energy: -66.059
bonds (distance) P-C4' energy: -65.549
flat angles C4'-P-C4' energy: -50.680
flat angles P-C4'-P energy: -30.452
tors. eta vs tors. theta energy: -21.112
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 397
Temperature: 1.300000
Total energy: -449.808137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.808137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.029620 (E_RNA)
where:
Base-Base interactions energy: -245.159
where: short stacking energy: -122.770
Base-Backbone interact. energy: -0.386
local terms energy: -204.484413
where:
bonds (distance) C4'-P energy: -45.938
bonds (distance) P-C4' energy: -60.804
flat angles C4'-P-C4' energy: -54.863
flat angles P-C4'-P energy: -40.128
tors. eta vs tors. theta energy: -2.751
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -405.507712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.507712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.704931 (E_RNA)
where:
Base-Base interactions energy: -197.986
where: short stacking energy: -96.181
Base-Backbone interact. energy: 1.129
local terms energy: -208.847995
where:
bonds (distance) C4'-P energy: -41.066
bonds (distance) P-C4' energy: -71.177
flat angles C4'-P-C4' energy: -53.477
flat angles P-C4'-P energy: -36.466
tors. eta vs tors. theta energy: -6.662
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -1040.972241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.972241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.082632 (E_RNA)
where:
Base-Base interactions energy: -693.826
where: short stacking energy: -310.426
Base-Backbone interact. energy: -0.638
local terms energy: -346.618598
where:
bonds (distance) C4'-P energy: -62.307
bonds (distance) P-C4' energy: -63.228
flat angles C4'-P-C4' energy: -76.255
flat angles P-C4'-P energy: -54.738
tors. eta vs tors. theta energy: -90.090
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 398
Temperature: 0.950000
Total energy: -984.742011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.742011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.309025 (E_RNA)
where:
Base-Base interactions energy: -649.484
where: short stacking energy: -291.263
Base-Backbone interact. energy: 2.407
local terms energy: -338.232097
where:
bonds (distance) C4'-P energy: -63.097
bonds (distance) P-C4' energy: -63.324
flat angles C4'-P-C4' energy: -69.995
flat angles P-C4'-P energy: -50.846
tors. eta vs tors. theta energy: -90.970
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 398
Temperature: 1.000000
Total energy: -906.192088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.192088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.413343 (E_RNA)
where:
Base-Base interactions energy: -576.065
where: short stacking energy: -256.252
Base-Backbone interact. energy: -2.148
local terms energy: -328.200792
where:
bonds (distance) C4'-P energy: -66.210
bonds (distance) P-C4' energy: -63.794
flat angles C4'-P-C4' energy: -73.755
flat angles P-C4'-P energy: -47.200
tors. eta vs tors. theta energy: -77.241
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 398
Temperature: 1.050000
Total energy: -788.460122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.460122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.949441 (E_RNA)
where:
Base-Base interactions energy: -471.647
where: short stacking energy: -226.077
Base-Backbone interact. energy: -1.513
local terms energy: -315.788988
where:
bonds (distance) C4'-P energy: -65.580
bonds (distance) P-C4' energy: -65.364
flat angles C4'-P-C4' energy: -73.507
flat angles P-C4'-P energy: -47.615
tors. eta vs tors. theta energy: -63.722
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 398
Temperature: 1.100000
Total energy: -735.346939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.346939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.630563 (E_RNA)
where:
Base-Base interactions energy: -449.674
where: short stacking energy: -177.648
Base-Backbone interact. energy: -0.544
local terms energy: -285.413284
where:
bonds (distance) C4'-P energy: -62.148
bonds (distance) P-C4' energy: -66.443
flat angles C4'-P-C4' energy: -66.161
flat angles P-C4'-P energy: -51.820
tors. eta vs tors. theta energy: -38.841
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 398
Temperature: 1.150000
Total energy: -596.081441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.081441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.123844 (E_RNA)
where:
Base-Base interactions energy: -365.574
where: short stacking energy: -165.575
Base-Backbone interact. energy: 1.923
local terms energy: -232.473479
where:
bonds (distance) C4'-P energy: -55.645
bonds (distance) P-C4' energy: -65.091
flat angles C4'-P-C4' energy: -57.236
flat angles P-C4'-P energy: -26.594
tors. eta vs tors. theta energy: -27.906
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 398
Temperature: 1.200000
Total energy: -506.625665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.625665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.244850 (E_RNA)
where:
Base-Base interactions energy: -285.494
where: short stacking energy: -129.836
Base-Backbone interact. energy: -1.097
local terms energy: -220.653782
where:
bonds (distance) C4'-P energy: -55.257
bonds (distance) P-C4' energy: -71.280
flat angles C4'-P-C4' energy: -49.970
flat angles P-C4'-P energy: -22.140
tors. eta vs tors. theta energy: -22.007
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 398
Temperature: 1.250000
Total energy: -493.777665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.777665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.979177 (E_RNA)
where:
Base-Base interactions energy: -263.055
where: short stacking energy: -120.437
Base-Backbone interact. energy: 2.041
local terms energy: -232.965999
where:
bonds (distance) C4'-P energy: -53.310
bonds (distance) P-C4' energy: -65.413
flat angles C4'-P-C4' energy: -51.454
flat angles P-C4'-P energy: -41.576
tors. eta vs tors. theta energy: -21.212
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 398
Temperature: 1.300000
Total energy: -454.721771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.721771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.995852 (E_RNA)
where:
Base-Base interactions energy: -230.947
where: short stacking energy: -102.411
Base-Backbone interact. energy: 1.389
local terms energy: -225.436966
where:
bonds (distance) C4'-P energy: -58.621
bonds (distance) P-C4' energy: -60.454
flat angles C4'-P-C4' energy: -54.922
flat angles P-C4'-P energy: -41.973
tors. eta vs tors. theta energy: -9.467
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -418.427327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.427327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.669824 (E_RNA)
where:
Base-Base interactions energy: -229.003
where: short stacking energy: -90.305
Base-Backbone interact. energy: 0.276
local terms energy: -189.943395
where:
bonds (distance) C4'-P energy: -60.165
bonds (distance) P-C4' energy: -52.424
flat angles C4'-P-C4' energy: -48.356
flat angles P-C4'-P energy: -31.216
tors. eta vs tors. theta energy: 2.218
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -1039.932662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.932662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.066915 (E_RNA)
where:
Base-Base interactions energy: -684.409
where: short stacking energy: -320.974
Base-Backbone interact. energy: 0.230
local terms energy: -355.887480
where:
bonds (distance) C4'-P energy: -71.226
bonds (distance) P-C4' energy: -61.661
flat angles C4'-P-C4' energy: -78.947
flat angles P-C4'-P energy: -51.673
tors. eta vs tors. theta energy: -92.380
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 399
Temperature: 0.950000
Total energy: -990.925702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.925702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.051882 (E_RNA)
where:
Base-Base interactions energy: -650.971
where: short stacking energy: -277.159
Base-Backbone interact. energy: 1.199
local terms energy: -341.280160
where:
bonds (distance) C4'-P energy: -66.850
bonds (distance) P-C4' energy: -60.132
flat angles C4'-P-C4' energy: -76.640
flat angles P-C4'-P energy: -51.563
tors. eta vs tors. theta energy: -86.095
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 399
Temperature: 1.000000
Total energy: -925.310592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.310592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.879347 (E_RNA)
where:
Base-Base interactions energy: -598.021
where: short stacking energy: -251.789
Base-Backbone interact. energy: -0.619
local terms energy: -327.238922
where:
bonds (distance) C4'-P energy: -62.879
bonds (distance) P-C4' energy: -71.256
flat angles C4'-P-C4' energy: -66.253
flat angles P-C4'-P energy: -47.319
tors. eta vs tors. theta energy: -79.531
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 399
Temperature: 1.050000
Total energy: -824.825308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.825308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.420718 (E_RNA)
where:
Base-Base interactions energy: -504.921
where: short stacking energy: -231.644
Base-Backbone interact. energy: -0.535
local terms energy: -319.965284
where:
bonds (distance) C4'-P energy: -72.291
bonds (distance) P-C4' energy: -67.228
flat angles C4'-P-C4' energy: -59.280
flat angles P-C4'-P energy: -53.866
tors. eta vs tors. theta energy: -67.300
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 399
Temperature: 1.100000
Total energy: -729.189857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.189857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.306954 (E_RNA)
where:
Base-Base interactions energy: -459.787
where: short stacking energy: -217.624
Base-Backbone interact. energy: 1.680
local terms energy: -271.199779
where:
bonds (distance) C4'-P energy: -57.389
bonds (distance) P-C4' energy: -68.397
flat angles C4'-P-C4' energy: -64.196
flat angles P-C4'-P energy: -29.882
tors. eta vs tors. theta energy: -51.336
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 399
Temperature: 1.150000
Total energy: -573.788344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.788344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.945003 (E_RNA)
where:
Base-Base interactions energy: -329.988
where: short stacking energy: -162.926
Base-Backbone interact. energy: -1.470
local terms energy: -242.487574
where:
bonds (distance) C4'-P energy: -60.869
bonds (distance) P-C4' energy: -60.838
flat angles C4'-P-C4' energy: -58.986
flat angles P-C4'-P energy: -36.154
tors. eta vs tors. theta energy: -25.640
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 399
Temperature: 1.200000
Total energy: -498.464717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.464717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.691791 (E_RNA)
where:
Base-Base interactions energy: -255.945
where: short stacking energy: -138.784
Base-Backbone interact. energy: 4.429
local terms energy: -247.175462
where:
bonds (distance) C4'-P energy: -63.059
bonds (distance) P-C4' energy: -63.098
flat angles C4'-P-C4' energy: -60.053
flat angles P-C4'-P energy: -38.756
tors. eta vs tors. theta energy: -22.209
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 399
Temperature: 1.250000
Total energy: -502.518272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.518272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.815956 (E_RNA)
where:
Base-Base interactions energy: -298.502
where: short stacking energy: -148.620
Base-Backbone interact. energy: 1.006
local terms energy: -205.320429
where:
bonds (distance) C4'-P energy: -39.862
bonds (distance) P-C4' energy: -61.288
flat angles C4'-P-C4' energy: -54.559
flat angles P-C4'-P energy: -27.636
tors. eta vs tors. theta energy: -21.975
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 399
Temperature: 1.300000
Total energy: -444.818896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.818896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.984924 (E_RNA)
where:
Base-Base interactions energy: -216.154
where: short stacking energy: -104.422
Base-Backbone interact. energy: -1.710
local terms energy: -227.120815
where:
bonds (distance) C4'-P energy: -67.987
bonds (distance) P-C4' energy: -60.826
flat angles C4'-P-C4' energy: -58.038
flat angles P-C4'-P energy: -26.216
tors. eta vs tors. theta energy: -14.054
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -440.572294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.572294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.621401 (E_RNA)
where:
Base-Base interactions energy: -223.677
where: short stacking energy: -99.271
Base-Backbone interact. energy: -2.757
local terms energy: -215.187757
where:
bonds (distance) C4'-P energy: -61.475
bonds (distance) P-C4' energy: -64.840
flat angles C4'-P-C4' energy: -47.598
flat angles P-C4'-P energy: -32.747
tors. eta vs tors. theta energy: -8.527
Dist. restrs. and SS energy: 1.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -1034.535074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.535074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.915063 (E_RNA)
where:
Base-Base interactions energy: -695.176
where: short stacking energy: -316.993
Base-Backbone interact. energy: -2.090
local terms energy: -337.648661
where:
bonds (distance) C4'-P energy: -70.927
bonds (distance) P-C4' energy: -64.057
flat angles C4'-P-C4' energy: -66.370
flat angles P-C4'-P energy: -42.139
tors. eta vs tors. theta energy: -94.156
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 400
Temperature: 0.950000
Total energy: -968.039085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.039085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.154189 (E_RNA)
where:
Base-Base interactions energy: -625.319
where: short stacking energy: -263.097
Base-Backbone interact. energy: -1.222
local terms energy: -341.613435
where:
bonds (distance) C4'-P energy: -62.396
bonds (distance) P-C4' energy: -73.784
flat angles C4'-P-C4' energy: -71.903
flat angles P-C4'-P energy: -56.049
tors. eta vs tors. theta energy: -77.483
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 400
Temperature: 1.000000
Total energy: -966.503949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.503949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.691151 (E_RNA)
where:
Base-Base interactions energy: -653.941
where: short stacking energy: -257.879
Base-Backbone interact. energy: -0.645
local terms energy: -312.105396
where:
bonds (distance) C4'-P energy: -64.785
bonds (distance) P-C4' energy: -66.637
flat angles C4'-P-C4' energy: -71.555
flat angles P-C4'-P energy: -42.947
tors. eta vs tors. theta energy: -66.181
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 400
Temperature: 1.050000
Total energy: -841.526450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.526450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.036246 (E_RNA)
where:
Base-Base interactions energy: -530.686
where: short stacking energy: -244.097
Base-Backbone interact. energy: 1.839
local terms energy: -313.188622
where:
bonds (distance) C4'-P energy: -62.449
bonds (distance) P-C4' energy: -68.319
flat angles C4'-P-C4' energy: -71.217
flat angles P-C4'-P energy: -37.655
tors. eta vs tors. theta energy: -73.548
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 400
Temperature: 1.100000
Total energy: -743.289014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.289014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.499528 (E_RNA)
where:
Base-Base interactions energy: -478.291
where: short stacking energy: -221.527
Base-Backbone interact. energy: 0.756
local terms energy: -265.964275
where:
bonds (distance) C4'-P energy: -62.388
bonds (distance) P-C4' energy: -60.294
flat angles C4'-P-C4' energy: -59.543
flat angles P-C4'-P energy: -39.722
tors. eta vs tors. theta energy: -44.018
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 400
Temperature: 1.150000
Total energy: -498.898727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.898727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.095785 (E_RNA)
where:
Base-Base interactions energy: -260.352
where: short stacking energy: -134.654
Base-Backbone interact. energy: -0.123
local terms energy: -238.620765
where:
bonds (distance) C4'-P energy: -57.941
bonds (distance) P-C4' energy: -60.068
flat angles C4'-P-C4' energy: -66.964
flat angles P-C4'-P energy: -31.899
tors. eta vs tors. theta energy: -21.748
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 400
Temperature: 1.200000
Total energy: -564.983378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.983378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.101468 (E_RNA)
where:
Base-Base interactions energy: -325.433
where: short stacking energy: -163.085
Base-Backbone interact. energy: 1.092
local terms energy: -240.760106
where:
bonds (distance) C4'-P energy: -47.185
bonds (distance) P-C4' energy: -55.409
flat angles C4'-P-C4' energy: -57.879
flat angles P-C4'-P energy: -39.679
tors. eta vs tors. theta energy: -40.608
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 400
Temperature: 1.250000
Total energy: -464.572026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.572026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.809228 (E_RNA)
where:
Base-Base interactions energy: -244.156
where: short stacking energy: -131.468
Base-Backbone interact. energy: -0.194
local terms energy: -220.459498
where:
bonds (distance) C4'-P energy: -54.823
bonds (distance) P-C4' energy: -63.150
flat angles C4'-P-C4' energy: -58.210
flat angles P-C4'-P energy: -32.314
tors. eta vs tors. theta energy: -11.964
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 400
Temperature: 1.300000
Total energy: -467.663280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.663280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.141811 (E_RNA)
where:
Base-Base interactions energy: -253.176
where: short stacking energy: -111.895
Base-Backbone interact. energy: -1.990
local terms energy: -212.976404
where:
bonds (distance) C4'-P energy: -53.383
bonds (distance) P-C4' energy: -67.897
flat angles C4'-P-C4' energy: -52.114
flat angles P-C4'-P energy: -35.702
tors. eta vs tors. theta energy: -3.881
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -451.844138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.844138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.007458 (E_RNA)
where:
Base-Base interactions energy: -237.644
where: short stacking energy: -110.428
Base-Backbone interact. energy: 0.117
local terms energy: -214.481431
where:
bonds (distance) C4'-P energy: -62.607
bonds (distance) P-C4' energy: -55.037
flat angles C4'-P-C4' energy: -45.064
flat angles P-C4'-P energy: -38.124
tors. eta vs tors. theta energy: -13.649
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -1048.541105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.541105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.700066 (E_RNA)
where:
Base-Base interactions energy: -684.529
where: short stacking energy: -292.422
Base-Backbone interact. energy: -1.465
local terms energy: -362.706861
where:
bonds (distance) C4'-P energy: -69.566
bonds (distance) P-C4' energy: -77.911
flat angles C4'-P-C4' energy: -82.626
flat angles P-C4'-P energy: -40.832
tors. eta vs tors. theta energy: -91.772
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 401
Temperature: 0.950000
Total energy: -975.378636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.378636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.497547 (E_RNA)
where:
Base-Base interactions energy: -651.057
where: short stacking energy: -284.969
Base-Backbone interact. energy: -2.166
local terms energy: -322.274393
where:
bonds (distance) C4'-P energy: -66.622
bonds (distance) P-C4' energy: -60.553
flat angles C4'-P-C4' energy: -67.427
flat angles P-C4'-P energy: -48.025
tors. eta vs tors. theta energy: -79.647
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 401
Temperature: 1.000000
Total energy: -962.456308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.456308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.768564 (E_RNA)
where:
Base-Base interactions energy: -639.091
where: short stacking energy: -268.687
Base-Backbone interact. energy: -2.209
local terms energy: -321.468607
where:
bonds (distance) C4'-P energy: -59.349
bonds (distance) P-C4' energy: -66.637
flat angles C4'-P-C4' energy: -68.713
flat angles P-C4'-P energy: -46.492
tors. eta vs tors. theta energy: -80.278
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 401
Temperature: 1.050000
Total energy: -842.799825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.799825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.012915 (E_RNA)
where:
Base-Base interactions energy: -527.970
where: short stacking energy: -237.421
Base-Backbone interact. energy: -0.493
local terms energy: -315.549599
where:
bonds (distance) C4'-P energy: -67.238
bonds (distance) P-C4' energy: -56.658
flat angles C4'-P-C4' energy: -73.960
flat angles P-C4'-P energy: -41.934
tors. eta vs tors. theta energy: -75.759
Dist. restrs. and SS energy: 1.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 401
Temperature: 1.100000
Total energy: -672.387821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.387821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.684572 (E_RNA)
where:
Base-Base interactions energy: -403.660
where: short stacking energy: -207.945
Base-Backbone interact. energy: 1.070
local terms energy: -270.095056
where:
bonds (distance) C4'-P energy: -56.495
bonds (distance) P-C4' energy: -64.371
flat angles C4'-P-C4' energy: -65.746
flat angles P-C4'-P energy: -40.811
tors. eta vs tors. theta energy: -42.672
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 401
Temperature: 1.150000
Total energy: -555.829189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.829189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.560399 (E_RNA)
where:
Base-Base interactions energy: -326.179
where: short stacking energy: -155.896
Base-Backbone interact. energy: 0.736
local terms energy: -231.117057
where:
bonds (distance) C4'-P energy: -54.226
bonds (distance) P-C4' energy: -65.531
flat angles C4'-P-C4' energy: -53.509
flat angles P-C4'-P energy: -31.802
tors. eta vs tors. theta energy: -26.048
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 401
Temperature: 1.200000
Total energy: -560.629333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.629333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.023168 (E_RNA)
where:
Base-Base interactions energy: -317.732
where: short stacking energy: -138.297
Base-Backbone interact. energy: -1.070
local terms energy: -242.221404
where:
bonds (distance) C4'-P energy: -62.436
bonds (distance) P-C4' energy: -54.974
flat angles C4'-P-C4' energy: -65.340
flat angles P-C4'-P energy: -31.415
tors. eta vs tors. theta energy: -28.057
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 401
Temperature: 1.250000
Total energy: -511.471434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.471434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.714294 (E_RNA)
where:
Base-Base interactions energy: -287.525
where: short stacking energy: -142.589
Base-Backbone interact. energy: 0.067
local terms energy: -224.256243
where:
bonds (distance) C4'-P energy: -59.964
bonds (distance) P-C4' energy: -67.408
flat angles C4'-P-C4' energy: -54.305
flat angles P-C4'-P energy: -34.537
tors. eta vs tors. theta energy: -8.042
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 401
Temperature: 1.300000
Total energy: -448.738155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.738155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.853179 (E_RNA)
where:
Base-Base interactions energy: -255.868
where: short stacking energy: -115.268
Base-Backbone interact. energy: -1.204
local terms energy: -192.781103
where:
bonds (distance) C4'-P energy: -58.890
bonds (distance) P-C4' energy: -54.531
flat angles C4'-P-C4' energy: -51.028
flat angles P-C4'-P energy: -24.446
tors. eta vs tors. theta energy: -3.886
Dist. restrs. and SS energy: 1.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -429.605984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.605984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.771168 (E_RNA)
where:
Base-Base interactions energy: -230.676
where: short stacking energy: -116.893
Base-Backbone interact. energy: 3.309
local terms energy: -202.403904
where:
bonds (distance) C4'-P energy: -59.248
bonds (distance) P-C4' energy: -60.111
flat angles C4'-P-C4' energy: -38.495
flat angles P-C4'-P energy: -34.015
tors. eta vs tors. theta energy: -10.535
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -1038.689701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.689701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.736399 (E_RNA)
where:
Base-Base interactions energy: -705.040
where: short stacking energy: -310.906
Base-Backbone interact. energy: -0.386
local terms energy: -333.310470
where:
bonds (distance) C4'-P energy: -62.439
bonds (distance) P-C4' energy: -64.686
flat angles C4'-P-C4' energy: -74.042
flat angles P-C4'-P energy: -47.926
tors. eta vs tors. theta energy: -84.217
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 402
Temperature: 0.950000
Total energy: -992.318866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.318866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.593350 (E_RNA)
where:
Base-Base interactions energy: -661.065
where: short stacking energy: -288.342
Base-Backbone interact. energy: -2.646
local terms energy: -328.882157
where:
bonds (distance) C4'-P energy: -71.327
bonds (distance) P-C4' energy: -63.589
flat angles C4'-P-C4' energy: -68.164
flat angles P-C4'-P energy: -50.213
tors. eta vs tors. theta energy: -75.589
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 402
Temperature: 1.000000
Total energy: -919.158121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.158121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.150417 (E_RNA)
where:
Base-Base interactions energy: -605.920
where: short stacking energy: -274.305
Base-Backbone interact. energy: -1.380
local terms energy: -312.850239
where:
bonds (distance) C4'-P energy: -59.924
bonds (distance) P-C4' energy: -63.489
flat angles C4'-P-C4' energy: -71.655
flat angles P-C4'-P energy: -47.704
tors. eta vs tors. theta energy: -70.078
Dist. restrs. and SS energy: 0.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 402
Temperature: 1.050000
Total energy: -847.783345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.783345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.861006 (E_RNA)
where:
Base-Base interactions energy: -524.905
where: short stacking energy: -235.226
Base-Backbone interact. energy: -1.995
local terms energy: -320.961288
where:
bonds (distance) C4'-P energy: -67.635
bonds (distance) P-C4' energy: -68.267
flat angles C4'-P-C4' energy: -65.745
flat angles P-C4'-P energy: -45.036
tors. eta vs tors. theta energy: -74.279
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 402
Temperature: 1.100000
Total energy: -697.510679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.510679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.760801 (E_RNA)
where:
Base-Base interactions energy: -423.132
where: short stacking energy: -222.687
Base-Backbone interact. energy: -0.683
local terms energy: -273.946665
where:
bonds (distance) C4'-P energy: -59.935
bonds (distance) P-C4' energy: -59.463
flat angles C4'-P-C4' energy: -62.200
flat angles P-C4'-P energy: -43.029
tors. eta vs tors. theta energy: -49.320
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 402
Temperature: 1.150000
Total energy: -604.429366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.429366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.592325 (E_RNA)
where:
Base-Base interactions energy: -332.735
where: short stacking energy: -185.702
Base-Backbone interact. energy: -0.433
local terms energy: -271.423893
where:
bonds (distance) C4'-P energy: -57.076
bonds (distance) P-C4' energy: -68.809
flat angles C4'-P-C4' energy: -62.202
flat angles P-C4'-P energy: -38.741
tors. eta vs tors. theta energy: -44.596
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 402
Temperature: 1.200000
Total energy: -528.277822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.277822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.461906 (E_RNA)
where:
Base-Base interactions energy: -297.782
where: short stacking energy: -142.356
Base-Backbone interact. energy: 1.693
local terms energy: -232.372656
where:
bonds (distance) C4'-P energy: -56.344
bonds (distance) P-C4' energy: -59.508
flat angles C4'-P-C4' energy: -62.472
flat angles P-C4'-P energy: -37.290
tors. eta vs tors. theta energy: -16.759
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 402
Temperature: 1.250000
Total energy: -512.350086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.350086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.965143 (E_RNA)
where:
Base-Base interactions energy: -291.850
where: short stacking energy: -132.765
Base-Backbone interact. energy: -0.631
local terms energy: -220.484520
where:
bonds (distance) C4'-P energy: -48.150
bonds (distance) P-C4' energy: -62.063
flat angles C4'-P-C4' energy: -52.390
flat angles P-C4'-P energy: -34.019
tors. eta vs tors. theta energy: -23.862
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 402
Temperature: 1.300000
Total energy: -445.459564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.459564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.773830 (E_RNA)
where:
Base-Base interactions energy: -236.636
where: short stacking energy: -119.561
Base-Backbone interact. energy: -2.564
local terms energy: -206.574128
where:
bonds (distance) C4'-P energy: -62.160
bonds (distance) P-C4' energy: -51.819
flat angles C4'-P-C4' energy: -51.368
flat angles P-C4'-P energy: -39.346
tors. eta vs tors. theta energy: -1.881
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -475.136696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.136696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.727835 (E_RNA)
where:
Base-Base interactions energy: -251.249
where: short stacking energy: -107.212
Base-Backbone interact. energy: -2.579
local terms energy: -221.899427
where:
bonds (distance) C4'-P energy: -50.844
bonds (distance) P-C4' energy: -65.048
flat angles C4'-P-C4' energy: -48.877
flat angles P-C4'-P energy: -36.460
tors. eta vs tors. theta energy: -20.671
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -1058.477102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.477102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.744674 (E_RNA)
where:
Base-Base interactions energy: -695.428
where: short stacking energy: -306.264
Base-Backbone interact. energy: -1.128
local terms energy: -362.188554
where:
bonds (distance) C4'-P energy: -66.247
bonds (distance) P-C4' energy: -72.136
flat angles C4'-P-C4' energy: -78.665
flat angles P-C4'-P energy: -54.242
tors. eta vs tors. theta energy: -90.899
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 403
Temperature: 0.950000
Total energy: -984.570059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.570059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.629550 (E_RNA)
where:
Base-Base interactions energy: -648.659
where: short stacking energy: -291.749
Base-Backbone interact. energy: 3.247
local terms energy: -339.217078
where:
bonds (distance) C4'-P energy: -62.462
bonds (distance) P-C4' energy: -66.483
flat angles C4'-P-C4' energy: -78.140
flat angles P-C4'-P energy: -53.640
tors. eta vs tors. theta energy: -78.493
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 403
Temperature: 1.000000
Total energy: -956.130634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.130634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.357208 (E_RNA)
where:
Base-Base interactions energy: -627.024
where: short stacking energy: -281.638
Base-Backbone interact. energy: -1.480
local terms energy: -327.853499
where:
bonds (distance) C4'-P energy: -61.587
bonds (distance) P-C4' energy: -58.368
flat angles C4'-P-C4' energy: -80.152
flat angles P-C4'-P energy: -52.662
tors. eta vs tors. theta energy: -75.083
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 403
Temperature: 1.050000
Total energy: -880.613413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.613413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.911403 (E_RNA)
where:
Base-Base interactions energy: -565.492
where: short stacking energy: -261.888
Base-Backbone interact. energy: -0.083
local terms energy: -315.336732
where:
bonds (distance) C4'-P energy: -70.219
bonds (distance) P-C4' energy: -60.130
flat angles C4'-P-C4' energy: -63.025
flat angles P-C4'-P energy: -49.023
tors. eta vs tors. theta energy: -72.940
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 403
Temperature: 1.100000
Total energy: -738.190357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.190357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.311435 (E_RNA)
where:
Base-Base interactions energy: -464.707
where: short stacking energy: -231.606
Base-Backbone interact. energy: -0.382
local terms energy: -274.221769
where:
bonds (distance) C4'-P energy: -66.544
bonds (distance) P-C4' energy: -58.873
flat angles C4'-P-C4' energy: -53.030
flat angles P-C4'-P energy: -35.003
tors. eta vs tors. theta energy: -60.772
Dist. restrs. and SS energy: 1.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 403
Temperature: 1.150000
Total energy: -619.971743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.971743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.488485 (E_RNA)
where:
Base-Base interactions energy: -358.719
where: short stacking energy: -162.468
Base-Backbone interact. energy: 0.598
local terms energy: -262.367719
where:
bonds (distance) C4'-P energy: -67.406
bonds (distance) P-C4' energy: -59.036
flat angles C4'-P-C4' energy: -62.752
flat angles P-C4'-P energy: -32.893
tors. eta vs tors. theta energy: -40.281
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 403
Temperature: 1.200000
Total energy: -524.437911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.437911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.841847 (E_RNA)
where:
Base-Base interactions energy: -276.926
where: short stacking energy: -149.617
Base-Backbone interact. energy: -2.789
local terms energy: -245.126590
where:
bonds (distance) C4'-P energy: -67.287
bonds (distance) P-C4' energy: -53.805
flat angles C4'-P-C4' energy: -61.549
flat angles P-C4'-P energy: -30.594
tors. eta vs tors. theta energy: -31.891
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 403
Temperature: 1.250000
Total energy: -506.049198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.049198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.151531 (E_RNA)
where:
Base-Base interactions energy: -293.816
where: short stacking energy: -142.437
Base-Backbone interact. energy: 1.094
local terms energy: -213.429249
where:
bonds (distance) C4'-P energy: -47.965
bonds (distance) P-C4' energy: -53.464
flat angles C4'-P-C4' energy: -60.934
flat angles P-C4'-P energy: -36.646
tors. eta vs tors. theta energy: -14.420
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 403
Temperature: 1.300000
Total energy: -464.291601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.291601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.430253 (E_RNA)
where:
Base-Base interactions energy: -238.723
where: short stacking energy: -107.855
Base-Backbone interact. energy: 0.253
local terms energy: -225.960917
where:
bonds (distance) C4'-P energy: -67.866
bonds (distance) P-C4' energy: -57.064
flat angles C4'-P-C4' energy: -51.857
flat angles P-C4'-P energy: -39.904
tors. eta vs tors. theta energy: -9.270
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -427.898764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.898764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.224961 (E_RNA)
where:
Base-Base interactions energy: -233.278
where: short stacking energy: -99.277
Base-Backbone interact. energy: -0.468
local terms energy: -194.478664
where:
bonds (distance) C4'-P energy: -50.915
bonds (distance) P-C4' energy: -43.405
flat angles C4'-P-C4' energy: -48.123
flat angles P-C4'-P energy: -38.677
tors. eta vs tors. theta energy: -13.358
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -1049.047941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.047941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.126477 (E_RNA)
where:
Base-Base interactions energy: -680.687
where: short stacking energy: -305.532
Base-Backbone interact. energy: -1.008
local terms energy: -367.431330
where:
bonds (distance) C4'-P energy: -71.942
bonds (distance) P-C4' energy: -73.352
flat angles C4'-P-C4' energy: -72.914
flat angles P-C4'-P energy: -56.605
tors. eta vs tors. theta energy: -92.619
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 404
Temperature: 0.950000
Total energy: -1009.029552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.029552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.218243 (E_RNA)
where:
Base-Base interactions energy: -666.900
where: short stacking energy: -303.404
Base-Backbone interact. energy: -0.502
local terms energy: -341.816651
where:
bonds (distance) C4'-P energy: -51.612
bonds (distance) P-C4' energy: -65.503
flat angles C4'-P-C4' energy: -72.878
flat angles P-C4'-P energy: -52.462
tors. eta vs tors. theta energy: -99.361
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 404
Temperature: 1.000000
Total energy: -975.590018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.590018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.292267 (E_RNA)
where:
Base-Base interactions energy: -681.497
where: short stacking energy: -270.822
Base-Backbone interact. energy: -1.916
local terms energy: -292.879590
where:
bonds (distance) C4'-P energy: -53.117
bonds (distance) P-C4' energy: -62.609
flat angles C4'-P-C4' energy: -68.534
flat angles P-C4'-P energy: -40.195
tors. eta vs tors. theta energy: -68.423
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 404
Temperature: 1.050000
Total energy: -877.300014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.300014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.674302 (E_RNA)
where:
Base-Base interactions energy: -564.325
where: short stacking energy: -253.116
Base-Backbone interact. energy: -2.536
local terms energy: -310.812821
where:
bonds (distance) C4'-P energy: -64.585
bonds (distance) P-C4' energy: -66.541
flat angles C4'-P-C4' energy: -60.374
flat angles P-C4'-P energy: -44.509
tors. eta vs tors. theta energy: -74.804
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 404
Temperature: 1.100000
Total energy: -628.597945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.597945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.686805 (E_RNA)
where:
Base-Base interactions energy: -395.660
where: short stacking energy: -177.528
Base-Backbone interact. energy: -0.765
local terms energy: -232.261950
where:
bonds (distance) C4'-P energy: -45.966
bonds (distance) P-C4' energy: -55.471
flat angles C4'-P-C4' energy: -62.507
flat angles P-C4'-P energy: -37.744
tors. eta vs tors. theta energy: -30.573
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 404
Temperature: 1.150000
Total energy: -577.904200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.904200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.112136 (E_RNA)
where:
Base-Base interactions energy: -315.562
where: short stacking energy: -151.924
Base-Backbone interact. energy: -1.931
local terms energy: -260.619487
where:
bonds (distance) C4'-P energy: -61.938
bonds (distance) P-C4' energy: -60.011
flat angles C4'-P-C4' energy: -58.628
flat angles P-C4'-P energy: -47.522
tors. eta vs tors. theta energy: -32.520
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 404
Temperature: 1.200000
Total energy: -568.291064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.291064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.173573 (E_RNA)
where:
Base-Base interactions energy: -322.834
where: short stacking energy: -158.629
Base-Backbone interact. energy: 0.248
local terms energy: -246.588278
where:
bonds (distance) C4'-P energy: -66.794
bonds (distance) P-C4' energy: -66.483
flat angles C4'-P-C4' energy: -55.910
flat angles P-C4'-P energy: -36.885
tors. eta vs tors. theta energy: -20.516
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 404
Temperature: 1.250000
Total energy: -466.242018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.242018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.510291 (E_RNA)
where:
Base-Base interactions energy: -224.797
where: short stacking energy: -111.949
Base-Backbone interact. energy: -1.736
local terms energy: -239.977260
where:
bonds (distance) C4'-P energy: -57.398
bonds (distance) P-C4' energy: -70.975
flat angles C4'-P-C4' energy: -50.952
flat angles P-C4'-P energy: -41.943
tors. eta vs tors. theta energy: -18.709
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 404
Temperature: 1.300000
Total energy: -457.878945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.878945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.196893 (E_RNA)
where:
Base-Base interactions energy: -251.639
where: short stacking energy: -130.480
Base-Backbone interact. energy: 5.566
local terms energy: -212.123616
where:
bonds (distance) C4'-P energy: -65.054
bonds (distance) P-C4' energy: -50.412
flat angles C4'-P-C4' energy: -54.934
flat angles P-C4'-P energy: -25.367
tors. eta vs tors. theta energy: -16.355
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -445.818517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.818517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.273786 (E_RNA)
where:
Base-Base interactions energy: -226.990
where: short stacking energy: -112.618
Base-Backbone interact. energy: 0.554
local terms energy: -219.837818
where:
bonds (distance) C4'-P energy: -55.691
bonds (distance) P-C4' energy: -58.279
flat angles C4'-P-C4' energy: -54.220
flat angles P-C4'-P energy: -35.981
tors. eta vs tors. theta energy: -15.668
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -1046.123051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.123051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.421809 (E_RNA)
where:
Base-Base interactions energy: -704.192
where: short stacking energy: -312.670
Base-Backbone interact. energy: -1.419
local terms energy: -340.811597
where:
bonds (distance) C4'-P energy: -71.578
bonds (distance) P-C4' energy: -60.314
flat angles C4'-P-C4' energy: -77.906
flat angles P-C4'-P energy: -40.396
tors. eta vs tors. theta energy: -90.618
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 405
Temperature: 0.950000
Total energy: -975.278049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.278049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.599807 (E_RNA)
where:
Base-Base interactions energy: -642.813
where: short stacking energy: -274.551
Base-Backbone interact. energy: -0.736
local terms energy: -332.050111
where:
bonds (distance) C4'-P energy: -62.600
bonds (distance) P-C4' energy: -71.361
flat angles C4'-P-C4' energy: -72.594
flat angles P-C4'-P energy: -52.525
tors. eta vs tors. theta energy: -72.970
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 405
Temperature: 1.000000
Total energy: -963.603852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.603852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.706003 (E_RNA)
where:
Base-Base interactions energy: -640.623
where: short stacking energy: -256.953
Base-Backbone interact. energy: 0.191
local terms energy: -323.273389
where:
bonds (distance) C4'-P energy: -59.743
bonds (distance) P-C4' energy: -69.466
flat angles C4'-P-C4' energy: -71.787
flat angles P-C4'-P energy: -41.484
tors. eta vs tors. theta energy: -80.794
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 405
Temperature: 1.050000
Total energy: -901.026477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.026477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.246832 (E_RNA)
where:
Base-Base interactions energy: -581.006
where: short stacking energy: -275.176
Base-Backbone interact. energy: -1.920
local terms energy: -318.320766
where:
bonds (distance) C4'-P energy: -61.361
bonds (distance) P-C4' energy: -73.724
flat angles C4'-P-C4' energy: -71.101
flat angles P-C4'-P energy: -43.536
tors. eta vs tors. theta energy: -68.600
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 405
Temperature: 1.100000
Total energy: -609.918321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.918321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.033455 (E_RNA)
where:
Base-Base interactions energy: -340.156
where: short stacking energy: -149.114
Base-Backbone interact. energy: -1.035
local terms energy: -268.842265
where:
bonds (distance) C4'-P energy: -65.413
bonds (distance) P-C4' energy: -62.754
flat angles C4'-P-C4' energy: -60.683
flat angles P-C4'-P energy: -49.707
tors. eta vs tors. theta energy: -30.285
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 405
Temperature: 1.150000
Total energy: -598.089192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.089192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.193095 (E_RNA)
where:
Base-Base interactions energy: -349.338
where: short stacking energy: -168.168
Base-Backbone interact. energy: -1.223
local terms energy: -247.631943
where:
bonds (distance) C4'-P energy: -63.045
bonds (distance) P-C4' energy: -57.095
flat angles C4'-P-C4' energy: -59.062
flat angles P-C4'-P energy: -35.477
tors. eta vs tors. theta energy: -32.953
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 405
Temperature: 1.200000
Total energy: -545.716399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.716399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.859012 (E_RNA)
where:
Base-Base interactions energy: -307.871
where: short stacking energy: -148.685
Base-Backbone interact. energy: -0.128
local terms energy: -237.860111
where:
bonds (distance) C4'-P energy: -70.947
bonds (distance) P-C4' energy: -51.488
flat angles C4'-P-C4' energy: -56.448
flat angles P-C4'-P energy: -39.522
tors. eta vs tors. theta energy: -19.456
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 405
Temperature: 1.250000
Total energy: -493.494220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.494220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.268466 (E_RNA)
where:
Base-Base interactions energy: -273.184
where: short stacking energy: -132.114
Base-Backbone interact. energy: -0.438
local terms energy: -220.646423
where:
bonds (distance) C4'-P energy: -52.281
bonds (distance) P-C4' energy: -68.450
flat angles C4'-P-C4' energy: -51.436
flat angles P-C4'-P energy: -37.053
tors. eta vs tors. theta energy: -11.426
Dist. restrs. and SS energy: 0.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 405
Temperature: 1.300000
Total energy: -460.867136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.867136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.350271 (E_RNA)
where:
Base-Base interactions energy: -259.938
where: short stacking energy: -136.840
Base-Backbone interact. energy: -0.238
local terms energy: -201.174859
where:
bonds (distance) C4'-P energy: -50.237
bonds (distance) P-C4' energy: -72.051
flat angles C4'-P-C4' energy: -58.785
flat angles P-C4'-P energy: -27.689
tors. eta vs tors. theta energy: 7.587
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -441.763707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.763707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.642221 (E_RNA)
where:
Base-Base interactions energy: -245.313
where: short stacking energy: -139.265
Base-Backbone interact. energy: 1.678
local terms energy: -199.007226
where:
bonds (distance) C4'-P energy: -47.295
bonds (distance) P-C4' energy: -41.444
flat angles C4'-P-C4' energy: -56.946
flat angles P-C4'-P energy: -37.851
tors. eta vs tors. theta energy: -15.471
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -1045.762785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.762785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.461330 (E_RNA)
where:
Base-Base interactions energy: -693.537
where: short stacking energy: -300.501
Base-Backbone interact. energy: 1.268
local terms energy: -354.191616
where:
bonds (distance) C4'-P energy: -60.539
bonds (distance) P-C4' energy: -74.077
flat angles C4'-P-C4' energy: -76.967
flat angles P-C4'-P energy: -49.702
tors. eta vs tors. theta energy: -92.907
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 406
Temperature: 0.950000
Total energy: -944.636582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.636582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.709359 (E_RNA)
where:
Base-Base interactions energy: -602.809
where: short stacking energy: -243.200
Base-Backbone interact. energy: -0.962
local terms energy: -340.938413
where:
bonds (distance) C4'-P energy: -75.579
bonds (distance) P-C4' energy: -69.391
flat angles C4'-P-C4' energy: -74.210
flat angles P-C4'-P energy: -50.681
tors. eta vs tors. theta energy: -71.077
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 406
Temperature: 1.000000
Total energy: -966.581103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.581103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.781965 (E_RNA)
where:
Base-Base interactions energy: -625.819
where: short stacking energy: -261.746
Base-Backbone interact. energy: -1.459
local terms energy: -339.504234
where:
bonds (distance) C4'-P energy: -69.517
bonds (distance) P-C4' energy: -63.963
flat angles C4'-P-C4' energy: -80.099
flat angles P-C4'-P energy: -46.545
tors. eta vs tors. theta energy: -79.381
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 406
Temperature: 1.050000
Total energy: -846.822518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.822518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.979278 (E_RNA)
where:
Base-Base interactions energy: -550.031
where: short stacking energy: -247.705
Base-Backbone interact. energy: 0.493
local terms energy: -297.441861
where:
bonds (distance) C4'-P energy: -70.335
bonds (distance) P-C4' energy: -59.203
flat angles C4'-P-C4' energy: -63.904
flat angles P-C4'-P energy: -41.249
tors. eta vs tors. theta energy: -62.752
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 406
Temperature: 1.100000
Total energy: -647.163092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.163092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.647645 (E_RNA)
where:
Base-Base interactions energy: -377.416
where: short stacking energy: -187.593
Base-Backbone interact. energy: -3.569
local terms energy: -266.662187
where:
bonds (distance) C4'-P energy: -58.449
bonds (distance) P-C4' energy: -70.252
flat angles C4'-P-C4' energy: -57.503
flat angles P-C4'-P energy: -35.578
tors. eta vs tors. theta energy: -44.880
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 406
Temperature: 1.150000
Total energy: -601.257175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.257175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.491829 (E_RNA)
where:
Base-Base interactions energy: -344.240
where: short stacking energy: -162.110
Base-Backbone interact. energy: -2.226
local terms energy: -255.025266
where:
bonds (distance) C4'-P energy: -59.945
bonds (distance) P-C4' energy: -52.649
flat angles C4'-P-C4' energy: -60.677
flat angles P-C4'-P energy: -41.992
tors. eta vs tors. theta energy: -39.761
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 406
Temperature: 1.200000
Total energy: -532.843975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.843975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.957447 (E_RNA)
where:
Base-Base interactions energy: -299.580
where: short stacking energy: -167.534
Base-Backbone interact. energy: -1.721
local terms energy: -231.656382
where:
bonds (distance) C4'-P energy: -53.158
bonds (distance) P-C4' energy: -68.703
flat angles C4'-P-C4' energy: -51.525
flat angles P-C4'-P energy: -26.690
tors. eta vs tors. theta energy: -31.580
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 406
Temperature: 1.250000
Total energy: -527.673275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.673275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.943815 (E_RNA)
where:
Base-Base interactions energy: -287.267
where: short stacking energy: -146.398
Base-Backbone interact. energy: 1.691
local terms energy: -242.367789
where:
bonds (distance) C4'-P energy: -57.525
bonds (distance) P-C4' energy: -59.227
flat angles C4'-P-C4' energy: -66.598
flat angles P-C4'-P energy: -33.004
tors. eta vs tors. theta energy: -26.014
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 406
Temperature: 1.300000
Total energy: -474.189452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.189452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.537004 (E_RNA)
where:
Base-Base interactions energy: -272.209
where: short stacking energy: -123.807
Base-Backbone interact. energy: -1.159
local terms energy: -201.169564
where:
bonds (distance) C4'-P energy: -40.546
bonds (distance) P-C4' energy: -59.062
flat angles C4'-P-C4' energy: -59.354
flat angles P-C4'-P energy: -31.082
tors. eta vs tors. theta energy: -11.125
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -414.338964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.338964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.744601 (E_RNA)
where:
Base-Base interactions energy: -209.069
where: short stacking energy: -106.252
Base-Backbone interact. energy: 1.214
local terms energy: -207.889803
where:
bonds (distance) C4'-P energy: -49.633
bonds (distance) P-C4' energy: -70.528
flat angles C4'-P-C4' energy: -54.105
flat angles P-C4'-P energy: -24.728
tors. eta vs tors. theta energy: -8.895
Dist. restrs. and SS energy: 1.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -1030.853676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.853676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.926335 (E_RNA)
where:
Base-Base interactions energy: -686.091
where: short stacking energy: -307.671
Base-Backbone interact. energy: -1.919
local terms energy: -342.915826
where:
bonds (distance) C4'-P energy: -69.646
bonds (distance) P-C4' energy: -57.177
flat angles C4'-P-C4' energy: -75.196
flat angles P-C4'-P energy: -52.466
tors. eta vs tors. theta energy: -88.431
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 407
Temperature: 0.950000
Total energy: -979.510269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.510269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.668763 (E_RNA)
where:
Base-Base interactions energy: -664.398
where: short stacking energy: -261.245
Base-Backbone interact. energy: -0.568
local terms energy: -314.701986
where:
bonds (distance) C4'-P energy: -64.092
bonds (distance) P-C4' energy: -66.876
flat angles C4'-P-C4' energy: -65.172
flat angles P-C4'-P energy: -43.079
tors. eta vs tors. theta energy: -75.483
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 407
Temperature: 1.000000
Total energy: -933.203463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.203463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.431327 (E_RNA)
where:
Base-Base interactions energy: -609.983
where: short stacking energy: -245.593
Base-Backbone interact. energy: -0.339
local terms energy: -323.109762
where:
bonds (distance) C4'-P energy: -62.657
bonds (distance) P-C4' energy: -63.855
flat angles C4'-P-C4' energy: -76.725
flat angles P-C4'-P energy: -44.668
tors. eta vs tors. theta energy: -75.204
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 407
Temperature: 1.050000
Total energy: -828.361819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.361819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.564821 (E_RNA)
where:
Base-Base interactions energy: -530.195
where: short stacking energy: -247.433
Base-Backbone interact. energy: -0.970
local terms energy: -297.399465
where:
bonds (distance) C4'-P energy: -75.401
bonds (distance) P-C4' energy: -63.163
flat angles C4'-P-C4' energy: -60.416
flat angles P-C4'-P energy: -28.506
tors. eta vs tors. theta energy: -69.914
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 407
Temperature: 1.100000
Total energy: -666.132127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.132127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.407341 (E_RNA)
where:
Base-Base interactions energy: -396.946
where: short stacking energy: -205.977
Base-Backbone interact. energy: -2.270
local terms energy: -267.191307
where:
bonds (distance) C4'-P energy: -55.442
bonds (distance) P-C4' energy: -61.431
flat angles C4'-P-C4' energy: -65.659
flat angles P-C4'-P energy: -46.196
tors. eta vs tors. theta energy: -38.464
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 407
Temperature: 1.150000
Total energy: -581.399166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.399166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.499208 (E_RNA)
where:
Base-Base interactions energy: -328.665
where: short stacking energy: -166.502
Base-Backbone interact. energy: -0.218
local terms energy: -252.615667
where:
bonds (distance) C4'-P energy: -58.819
bonds (distance) P-C4' energy: -60.466
flat angles C4'-P-C4' energy: -66.695
flat angles P-C4'-P energy: -38.619
tors. eta vs tors. theta energy: -28.016
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 407
Temperature: 1.200000
Total energy: -499.923615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.923615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.182328 (E_RNA)
where:
Base-Base interactions energy: -255.968
where: short stacking energy: -122.957
Base-Backbone interact. energy: 0.072
local terms energy: -244.285758
where:
bonds (distance) C4'-P energy: -60.297
bonds (distance) P-C4' energy: -55.018
flat angles C4'-P-C4' energy: -64.831
flat angles P-C4'-P energy: -39.752
tors. eta vs tors. theta energy: -24.387
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 407
Temperature: 1.250000
Total energy: -480.898300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.898300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.923357 (E_RNA)
where:
Base-Base interactions energy: -270.873
where: short stacking energy: -128.079
Base-Backbone interact. energy: 0.674
local terms energy: -210.724386
where:
bonds (distance) C4'-P energy: -52.013
bonds (distance) P-C4' energy: -66.202
flat angles C4'-P-C4' energy: -53.872
flat angles P-C4'-P energy: -26.291
tors. eta vs tors. theta energy: -12.346
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 407
Temperature: 1.300000
Total energy: -477.653620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.653620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.865852 (E_RNA)
where:
Base-Base interactions energy: -258.332
where: short stacking energy: -112.946
Base-Backbone interact. energy: -1.244
local terms energy: -218.290191
where:
bonds (distance) C4'-P energy: -44.667
bonds (distance) P-C4' energy: -59.860
flat angles C4'-P-C4' energy: -63.102
flat angles P-C4'-P energy: -44.011
tors. eta vs tors. theta energy: -6.650
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -418.379826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.379826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.458864 (E_RNA)
where:
Base-Base interactions energy: -227.855
where: short stacking energy: -99.374
Base-Backbone interact. energy: 0.814
local terms energy: -191.418185
where:
bonds (distance) C4'-P energy: -47.243
bonds (distance) P-C4' energy: -65.497
flat angles C4'-P-C4' energy: -54.073
flat angles P-C4'-P energy: -22.842
tors. eta vs tors. theta energy: -1.764
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -1023.082409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.082409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.347788 (E_RNA)
where:
Base-Base interactions energy: -704.009
where: short stacking energy: -316.661
Base-Backbone interact. energy: -0.789
local terms energy: -318.549725
where:
bonds (distance) C4'-P energy: -52.563
bonds (distance) P-C4' energy: -54.695
flat angles C4'-P-C4' energy: -81.728
flat angles P-C4'-P energy: -44.080
tors. eta vs tors. theta energy: -85.484
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 408
Temperature: 0.950000
Total energy: -1000.287801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.287801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.702735 (E_RNA)
where:
Base-Base interactions energy: -666.716
where: short stacking energy: -301.418
Base-Backbone interact. energy: 1.672
local terms energy: -335.659376
where:
bonds (distance) C4'-P energy: -60.355
bonds (distance) P-C4' energy: -73.711
flat angles C4'-P-C4' energy: -68.572
flat angles P-C4'-P energy: -43.235
tors. eta vs tors. theta energy: -89.786
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 408
Temperature: 1.000000
Total energy: -885.660294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.660294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.006820 (E_RNA)
where:
Base-Base interactions energy: -575.041
where: short stacking energy: -267.488
Base-Backbone interact. energy: -0.647
local terms energy: -310.319382
where:
bonds (distance) C4'-P energy: -63.626
bonds (distance) P-C4' energy: -60.941
flat angles C4'-P-C4' energy: -66.149
flat angles P-C4'-P energy: -45.949
tors. eta vs tors. theta energy: -73.655
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 408
Temperature: 1.050000
Total energy: -915.708843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.708843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.882781 (E_RNA)
where:
Base-Base interactions energy: -580.940
where: short stacking energy: -271.171
Base-Backbone interact. energy: -1.668
local terms energy: -333.274414
where:
bonds (distance) C4'-P energy: -57.726
bonds (distance) P-C4' energy: -71.019
flat angles C4'-P-C4' energy: -71.213
flat angles P-C4'-P energy: -43.666
tors. eta vs tors. theta energy: -89.651
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 408
Temperature: 1.100000
Total energy: -593.323718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.323718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.595849 (E_RNA)
where:
Base-Base interactions energy: -337.182
where: short stacking energy: -170.153
Base-Backbone interact. energy: 1.003
local terms energy: -257.416607
where:
bonds (distance) C4'-P energy: -59.096
bonds (distance) P-C4' energy: -59.044
flat angles C4'-P-C4' energy: -65.571
flat angles P-C4'-P energy: -47.351
tors. eta vs tors. theta energy: -26.355
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 408
Temperature: 1.150000
Total energy: -606.355123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.355123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.114498 (E_RNA)
where:
Base-Base interactions energy: -352.222
where: short stacking energy: -179.540
Base-Backbone interact. energy: 2.383
local terms energy: -257.274760
where:
bonds (distance) C4'-P energy: -57.107
bonds (distance) P-C4' energy: -55.250
flat angles C4'-P-C4' energy: -58.613
flat angles P-C4'-P energy: -51.241
tors. eta vs tors. theta energy: -35.063
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 408
Temperature: 1.200000
Total energy: -526.826602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.826602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.250257 (E_RNA)
where:
Base-Base interactions energy: -290.863
where: short stacking energy: -150.673
Base-Backbone interact. energy: -1.276
local terms energy: -235.110878
where:
bonds (distance) C4'-P energy: -54.643
bonds (distance) P-C4' energy: -51.698
flat angles C4'-P-C4' energy: -58.147
flat angles P-C4'-P energy: -45.760
tors. eta vs tors. theta energy: -24.862
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 408
Temperature: 1.250000
Total energy: -488.059543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.059543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.514447 (E_RNA)
where:
Base-Base interactions energy: -263.935
where: short stacking energy: -133.708
Base-Backbone interact. energy: 1.577
local terms energy: -226.157117
where:
bonds (distance) C4'-P energy: -64.342
bonds (distance) P-C4' energy: -64.606
flat angles C4'-P-C4' energy: -58.420
flat angles P-C4'-P energy: -31.822
tors. eta vs tors. theta energy: -6.967
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 408
Temperature: 1.300000
Total energy: -435.017715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.017715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.266926 (E_RNA)
where:
Base-Base interactions energy: -235.168
where: short stacking energy: -106.605
Base-Backbone interact. energy: -0.365
local terms energy: -199.733877
where:
bonds (distance) C4'-P energy: -62.719
bonds (distance) P-C4' energy: -47.114
flat angles C4'-P-C4' energy: -44.938
flat angles P-C4'-P energy: -46.542
tors. eta vs tors. theta energy: 1.579
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -453.914355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.914355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.133378 (E_RNA)
where:
Base-Base interactions energy: -236.402
where: short stacking energy: -109.138
Base-Backbone interact. energy: 2.903
local terms energy: -220.634494
where:
bonds (distance) C4'-P energy: -56.973
bonds (distance) P-C4' energy: -54.349
flat angles C4'-P-C4' energy: -60.623
flat angles P-C4'-P energy: -47.086
tors. eta vs tors. theta energy: -1.603
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -1036.744555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.744555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.914224 (E_RNA)
where:
Base-Base interactions energy: -688.379
where: short stacking energy: -327.711
Base-Backbone interact. energy: -2.034
local terms energy: -346.501063
where:
bonds (distance) C4'-P energy: -58.899
bonds (distance) P-C4' energy: -78.144
flat angles C4'-P-C4' energy: -62.909
flat angles P-C4'-P energy: -50.937
tors. eta vs tors. theta energy: -95.612
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 409
Temperature: 0.950000
Total energy: -997.113818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.113818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.189898 (E_RNA)
where:
Base-Base interactions energy: -655.921
where: short stacking energy: -271.074
Base-Backbone interact. energy: -1.283
local terms energy: -339.985971
where:
bonds (distance) C4'-P energy: -75.512
bonds (distance) P-C4' energy: -64.926
flat angles C4'-P-C4' energy: -77.684
flat angles P-C4'-P energy: -42.715
tors. eta vs tors. theta energy: -79.149
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 409
Temperature: 1.000000
Total energy: -897.898742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.898742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.422547 (E_RNA)
where:
Base-Base interactions energy: -568.636
where: short stacking energy: -253.512
Base-Backbone interact. energy: -1.855
local terms energy: -327.931945
where:
bonds (distance) C4'-P energy: -67.985
bonds (distance) P-C4' energy: -66.993
flat angles C4'-P-C4' energy: -73.788
flat angles P-C4'-P energy: -48.769
tors. eta vs tors. theta energy: -70.397
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 409
Temperature: 1.050000
Total energy: -878.402947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.402947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.430555 (E_RNA)
where:
Base-Base interactions energy: -579.851
where: short stacking energy: -267.174
Base-Backbone interact. energy: -2.564
local terms energy: -296.015823
where:
bonds (distance) C4'-P energy: -60.526
bonds (distance) P-C4' energy: -62.159
flat angles C4'-P-C4' energy: -63.660
flat angles P-C4'-P energy: -38.288
tors. eta vs tors. theta energy: -71.382
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 409
Temperature: 1.100000
Total energy: -588.443744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.443744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.589881 (E_RNA)
where:
Base-Base interactions energy: -328.253
where: short stacking energy: -168.984
Base-Backbone interact. energy: -0.595
local terms energy: -259.741271
where:
bonds (distance) C4'-P energy: -67.066
bonds (distance) P-C4' energy: -69.317
flat angles C4'-P-C4' energy: -55.251
flat angles P-C4'-P energy: -43.536
tors. eta vs tors. theta energy: -24.572
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 409
Temperature: 1.150000
Total energy: -544.870492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.870492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.292490 (E_RNA)
where:
Base-Base interactions energy: -314.984
where: short stacking energy: -162.038
Base-Backbone interact. energy: -1.254
local terms energy: -229.054737
where:
bonds (distance) C4'-P energy: -38.692
bonds (distance) P-C4' energy: -68.580
flat angles C4'-P-C4' energy: -60.054
flat angles P-C4'-P energy: -36.508
tors. eta vs tors. theta energy: -25.220
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 409
Temperature: 1.200000
Total energy: -583.524047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.524047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.670227 (E_RNA)
where:
Base-Base interactions energy: -335.107
where: short stacking energy: -154.281
Base-Backbone interact. energy: 0.447
local terms energy: -249.010149
where:
bonds (distance) C4'-P energy: -52.681
bonds (distance) P-C4' energy: -65.995
flat angles C4'-P-C4' energy: -68.626
flat angles P-C4'-P energy: -39.840
tors. eta vs tors. theta energy: -21.868
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 409
Temperature: 1.250000
Total energy: -477.164651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.164651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.605938 (E_RNA)
where:
Base-Base interactions energy: -244.623
where: short stacking energy: -119.087
Base-Backbone interact. energy: -0.381
local terms energy: -232.602374
where:
bonds (distance) C4'-P energy: -63.130
bonds (distance) P-C4' energy: -75.080
flat angles C4'-P-C4' energy: -48.373
flat angles P-C4'-P energy: -33.309
tors. eta vs tors. theta energy: -12.710
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 409
Temperature: 1.300000
Total energy: -449.003105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.003105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.305685 (E_RNA)
where:
Base-Base interactions energy: -244.184
where: short stacking energy: -122.352
Base-Backbone interact. energy: -1.088
local terms energy: -204.034162
where:
bonds (distance) C4'-P energy: -47.770
bonds (distance) P-C4' energy: -64.860
flat angles C4'-P-C4' energy: -47.739
flat angles P-C4'-P energy: -38.631
tors. eta vs tors. theta energy: -5.035
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -450.648665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.648665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.034597 (E_RNA)
where:
Base-Base interactions energy: -241.021
where: short stacking energy: -121.211
Base-Backbone interact. energy: -0.276
local terms energy: -209.737789
where:
bonds (distance) C4'-P energy: -63.416
bonds (distance) P-C4' energy: -64.945
flat angles C4'-P-C4' energy: -56.019
flat angles P-C4'-P energy: -26.410
tors. eta vs tors. theta energy: 1.053
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -1064.954852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.954852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.337167 (E_RNA)
where:
Base-Base interactions energy: -707.159
where: short stacking energy: -328.107
Base-Backbone interact. energy: 1.782
local terms energy: -359.960061
where:
bonds (distance) C4'-P energy: -75.819
bonds (distance) P-C4' energy: -62.853
flat angles C4'-P-C4' energy: -76.423
flat angles P-C4'-P energy: -47.568
tors. eta vs tors. theta energy: -97.296
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 410
Temperature: 0.950000
Total energy: -1019.041059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.041059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.132776 (E_RNA)
where:
Base-Base interactions energy: -678.149
where: short stacking energy: -277.220
Base-Backbone interact. energy: 1.134
local terms energy: -342.117327
where:
bonds (distance) C4'-P energy: -67.780
bonds (distance) P-C4' energy: -68.793
flat angles C4'-P-C4' energy: -74.641
flat angles P-C4'-P energy: -49.572
tors. eta vs tors. theta energy: -81.332
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 410
Temperature: 1.000000
Total energy: -904.272994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.272994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.311269 (E_RNA)
where:
Base-Base interactions energy: -560.606
where: short stacking energy: -250.273
Base-Backbone interact. energy: -3.781
local terms energy: -339.924337
where:
bonds (distance) C4'-P energy: -66.232
bonds (distance) P-C4' energy: -68.182
flat angles C4'-P-C4' energy: -76.074
flat angles P-C4'-P energy: -44.833
tors. eta vs tors. theta energy: -84.603
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 410
Temperature: 1.050000
Total energy: -882.477175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.477175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.730099 (E_RNA)
where:
Base-Base interactions energy: -557.452
where: short stacking energy: -249.194
Base-Backbone interact. energy: -0.855
local terms energy: -324.422515
where:
bonds (distance) C4'-P energy: -55.618
bonds (distance) P-C4' energy: -70.638
flat angles C4'-P-C4' energy: -79.311
flat angles P-C4'-P energy: -46.912
tors. eta vs tors. theta energy: -71.943
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 410
Temperature: 1.100000
Total energy: -634.557510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.557510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.009048 (E_RNA)
where:
Base-Base interactions energy: -358.050
where: short stacking energy: -194.320
Base-Backbone interact. energy: -2.658
local terms energy: -274.300196
where:
bonds (distance) C4'-P energy: -58.986
bonds (distance) P-C4' energy: -66.200
flat angles C4'-P-C4' energy: -63.403
flat angles P-C4'-P energy: -38.940
tors. eta vs tors. theta energy: -46.770
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 410
Temperature: 1.150000
Total energy: -521.961330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.961330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.419872 (E_RNA)
where:
Base-Base interactions energy: -262.170
where: short stacking energy: -133.602
Base-Backbone interact. energy: -1.989
local terms energy: -258.260430
where:
bonds (distance) C4'-P energy: -67.538
bonds (distance) P-C4' energy: -61.485
flat angles C4'-P-C4' energy: -65.892
flat angles P-C4'-P energy: -47.781
tors. eta vs tors. theta energy: -15.564
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 410
Temperature: 1.200000
Total energy: -514.998580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.998580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.252575 (E_RNA)
where:
Base-Base interactions energy: -292.980
where: short stacking energy: -128.902
Base-Backbone interact. energy: 0.423
local terms energy: -222.695729
where:
bonds (distance) C4'-P energy: -55.528
bonds (distance) P-C4' energy: -60.500
flat angles C4'-P-C4' energy: -65.417
flat angles P-C4'-P energy: -33.280
tors. eta vs tors. theta energy: -7.971
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 410
Temperature: 1.250000
Total energy: -479.173505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.173505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.207533 (E_RNA)
where:
Base-Base interactions energy: -259.816
where: short stacking energy: -127.533
Base-Backbone interact. energy: 3.972
local terms energy: -223.362949
where:
bonds (distance) C4'-P energy: -50.508
bonds (distance) P-C4' energy: -64.215
flat angles C4'-P-C4' energy: -56.104
flat angles P-C4'-P energy: -37.346
tors. eta vs tors. theta energy: -15.190
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 410
Temperature: 1.300000
Total energy: -471.807101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.807101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.992182 (E_RNA)
where:
Base-Base interactions energy: -247.505
where: short stacking energy: -131.387
Base-Backbone interact. energy: -1.101
local terms energy: -223.385503
where:
bonds (distance) C4'-P energy: -66.938
bonds (distance) P-C4' energy: -51.608
flat angles C4'-P-C4' energy: -57.970
flat angles P-C4'-P energy: -32.431
tors. eta vs tors. theta energy: -14.438
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -423.609255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.609255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.976072 (E_RNA)
where:
Base-Base interactions energy: -217.236
where: short stacking energy: -89.116
Base-Backbone interact. energy: 0.868
local terms energy: -209.608179
where:
bonds (distance) C4'-P energy: -56.157
bonds (distance) P-C4' energy: -62.311
flat angles C4'-P-C4' energy: -57.238
flat angles P-C4'-P energy: -29.490
tors. eta vs tors. theta energy: -4.412
Dist. restrs. and SS energy: 2.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -1035.833539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.833539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.028065 (E_RNA)
where:
Base-Base interactions energy: -663.160
where: short stacking energy: -323.398
Base-Backbone interact. energy: -0.828
local terms energy: -372.039841
where:
bonds (distance) C4'-P energy: -67.970
bonds (distance) P-C4' energy: -76.045
flat angles C4'-P-C4' energy: -77.876
flat angles P-C4'-P energy: -56.975
tors. eta vs tors. theta energy: -93.173
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 411
Temperature: 0.950000
Total energy: -984.837712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.837712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.891578 (E_RNA)
where:
Base-Base interactions energy: -643.948
where: short stacking energy: -300.248
Base-Backbone interact. energy: -1.327
local terms energy: -339.616339
where:
bonds (distance) C4'-P energy: -62.307
bonds (distance) P-C4' energy: -74.789
flat angles C4'-P-C4' energy: -79.316
flat angles P-C4'-P energy: -36.397
tors. eta vs tors. theta energy: -86.808
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 411
Temperature: 1.000000
Total energy: -969.752866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.752866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.790830 (E_RNA)
where:
Base-Base interactions energy: -657.655
where: short stacking energy: -268.537
Base-Backbone interact. energy: -1.533
local terms energy: -310.602849
where:
bonds (distance) C4'-P energy: -53.210
bonds (distance) P-C4' energy: -63.225
flat angles C4'-P-C4' energy: -71.748
flat angles P-C4'-P energy: -41.072
tors. eta vs tors. theta energy: -81.348
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 411
Temperature: 1.050000
Total energy: -885.852313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.852313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.059836 (E_RNA)
where:
Base-Base interactions energy: -549.194
where: short stacking energy: -262.869
Base-Backbone interact. energy: 0.640
local terms energy: -337.505336
where:
bonds (distance) C4'-P energy: -57.130
bonds (distance) P-C4' energy: -77.075
flat angles C4'-P-C4' energy: -68.060
flat angles P-C4'-P energy: -47.408
tors. eta vs tors. theta energy: -87.833
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 411
Temperature: 1.100000
Total energy: -593.641969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.641969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.830027 (E_RNA)
where:
Base-Base interactions energy: -328.530
where: short stacking energy: -165.773
Base-Backbone interact. energy: 0.564
local terms energy: -265.864192
where:
bonds (distance) C4'-P energy: -67.491
bonds (distance) P-C4' energy: -61.608
flat angles C4'-P-C4' energy: -57.053
flat angles P-C4'-P energy: -47.827
tors. eta vs tors. theta energy: -31.886
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 411
Temperature: 1.150000
Total energy: -561.433507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.433507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.692006 (E_RNA)
where:
Base-Base interactions energy: -324.330
where: short stacking energy: -162.507
Base-Backbone interact. energy: 1.710
local terms energy: -239.072265
where:
bonds (distance) C4'-P energy: -58.823
bonds (distance) P-C4' energy: -53.886
flat angles C4'-P-C4' energy: -58.837
flat angles P-C4'-P energy: -37.718
tors. eta vs tors. theta energy: -29.807
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 411
Temperature: 1.200000
Total energy: -531.061286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.061286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.936670 (E_RNA)
where:
Base-Base interactions energy: -289.389
where: short stacking energy: -117.162
Base-Backbone interact. energy: -1.560
local terms energy: -240.987868
where:
bonds (distance) C4'-P energy: -67.374
bonds (distance) P-C4' energy: -60.658
flat angles C4'-P-C4' energy: -62.961
flat angles P-C4'-P energy: -34.321
tors. eta vs tors. theta energy: -15.673
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 411
Temperature: 1.250000
Total energy: -472.594309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.594309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.859220 (E_RNA)
where:
Base-Base interactions energy: -262.985
where: short stacking energy: -126.807
Base-Backbone interact. energy: 0.739
local terms energy: -210.612555
where:
bonds (distance) C4'-P energy: -52.635
bonds (distance) P-C4' energy: -64.692
flat angles C4'-P-C4' energy: -54.955
flat angles P-C4'-P energy: -27.663
tors. eta vs tors. theta energy: -10.667
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 411
Temperature: 1.300000
Total energy: -458.311040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.311040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.420570 (E_RNA)
where:
Base-Base interactions energy: -256.060
where: short stacking energy: -114.228
Base-Backbone interact. energy: 1.358
local terms energy: -203.718023
where:
bonds (distance) C4'-P energy: -64.023
bonds (distance) P-C4' energy: -53.404
flat angles C4'-P-C4' energy: -59.258
flat angles P-C4'-P energy: -24.142
tors. eta vs tors. theta energy: -2.891
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -443.059765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.059765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.131814 (E_RNA)
where:
Base-Base interactions energy: -258.888
where: short stacking energy: -116.496
Base-Backbone interact. energy: 5.925
local terms energy: -190.168545
where:
bonds (distance) C4'-P energy: -52.917
bonds (distance) P-C4' energy: -55.517
flat angles C4'-P-C4' energy: -51.922
flat angles P-C4'-P energy: -18.105
tors. eta vs tors. theta energy: -11.709
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -1055.549730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.549730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.994977 (E_RNA)
where:
Base-Base interactions energy: -692.207
where: short stacking energy: -323.217
Base-Backbone interact. energy: -0.170
local terms energy: -363.618224
where:
bonds (distance) C4'-P energy: -72.806
bonds (distance) P-C4' energy: -69.992
flat angles C4'-P-C4' energy: -77.653
flat angles P-C4'-P energy: -46.750
tors. eta vs tors. theta energy: -96.417
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 412
Temperature: 0.950000
Total energy: -948.718365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.718365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.204795 (E_RNA)
where:
Base-Base interactions energy: -598.950
where: short stacking energy: -282.594
Base-Backbone interact. energy: -1.076
local terms energy: -349.179166
where:
bonds (distance) C4'-P energy: -79.354
bonds (distance) P-C4' energy: -60.653
flat angles C4'-P-C4' energy: -70.258
flat angles P-C4'-P energy: -48.798
tors. eta vs tors. theta energy: -90.116
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 412
Temperature: 1.000000
Total energy: -986.851841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.851841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.594427 (E_RNA)
where:
Base-Base interactions energy: -664.977
where: short stacking energy: -275.982
Base-Backbone interact. energy: -1.832
local terms energy: -320.785338
where:
bonds (distance) C4'-P energy: -57.716
bonds (distance) P-C4' energy: -74.263
flat angles C4'-P-C4' energy: -76.868
flat angles P-C4'-P energy: -34.884
tors. eta vs tors. theta energy: -77.055
Dist. restrs. and SS energy: 0.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 412
Temperature: 1.050000
Total energy: -860.820567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.820567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.176188 (E_RNA)
where:
Base-Base interactions energy: -577.432
where: short stacking energy: -240.448
Base-Backbone interact. energy: -0.587
local terms energy: -283.157147
where:
bonds (distance) C4'-P energy: -67.184
bonds (distance) P-C4' energy: -57.425
flat angles C4'-P-C4' energy: -67.897
flat angles P-C4'-P energy: -37.349
tors. eta vs tors. theta energy: -53.302
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 412
Temperature: 1.100000
Total energy: -583.244579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.244579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.528401 (E_RNA)
where:
Base-Base interactions energy: -312.822
where: short stacking energy: -171.024
Base-Backbone interact. energy: 0.059
local terms energy: -270.765183
where:
bonds (distance) C4'-P energy: -64.825
bonds (distance) P-C4' energy: -62.336
flat angles C4'-P-C4' energy: -71.195
flat angles P-C4'-P energy: -42.376
tors. eta vs tors. theta energy: -30.033
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 412
Temperature: 1.150000
Total energy: -543.922967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.922967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.109855 (E_RNA)
where:
Base-Base interactions energy: -311.257
where: short stacking energy: -170.292
Base-Backbone interact. energy: 0.515
local terms energy: -233.368196
where:
bonds (distance) C4'-P energy: -56.195
bonds (distance) P-C4' energy: -68.395
flat angles C4'-P-C4' energy: -48.801
flat angles P-C4'-P energy: -32.167
tors. eta vs tors. theta energy: -27.809
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 412
Temperature: 1.200000
Total energy: -503.123403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.123403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.317400 (E_RNA)
where:
Base-Base interactions energy: -286.203
where: short stacking energy: -124.415
Base-Backbone interact. energy: -1.880
local terms energy: -215.234989
where:
bonds (distance) C4'-P energy: -61.275
bonds (distance) P-C4' energy: -51.923
flat angles C4'-P-C4' energy: -52.750
flat angles P-C4'-P energy: -32.942
tors. eta vs tors. theta energy: -16.345
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 412
Temperature: 1.250000
Total energy: -480.012095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.012095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.467378 (E_RNA)
where:
Base-Base interactions energy: -275.935
where: short stacking energy: -134.101
Base-Backbone interact. energy: 1.775
local terms energy: -206.307912
where:
bonds (distance) C4'-P energy: -44.875
bonds (distance) P-C4' energy: -55.877
flat angles C4'-P-C4' energy: -51.738
flat angles P-C4'-P energy: -41.657
tors. eta vs tors. theta energy: -12.161
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 412
Temperature: 1.300000
Total energy: -460.336210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.336210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.431342 (E_RNA)
where:
Base-Base interactions energy: -247.279
where: short stacking energy: -125.467
Base-Backbone interact. energy: -0.591
local terms energy: -212.561698
where:
bonds (distance) C4'-P energy: -63.848
bonds (distance) P-C4' energy: -52.746
flat angles C4'-P-C4' energy: -48.440
flat angles P-C4'-P energy: -33.539
tors. eta vs tors. theta energy: -13.989
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -421.456426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.456426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.243972 (E_RNA)
where:
Base-Base interactions energy: -224.053
where: short stacking energy: -108.656
Base-Backbone interact. energy: 3.330
local terms energy: -202.520976
where:
bonds (distance) C4'-P energy: -53.722
bonds (distance) P-C4' energy: -45.441
flat angles C4'-P-C4' energy: -53.068
flat angles P-C4'-P energy: -34.795
tors. eta vs tors. theta energy: -15.495
Dist. restrs. and SS energy: 1.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -1061.195188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.195188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.259136 (E_RNA)
where:
Base-Base interactions energy: -697.846
where: short stacking energy: -327.094
Base-Backbone interact. energy: -1.292
local terms energy: -362.120372
where:
bonds (distance) C4'-P energy: -72.915
bonds (distance) P-C4' energy: -65.707
flat angles C4'-P-C4' energy: -77.851
flat angles P-C4'-P energy: -48.441
tors. eta vs tors. theta energy: -97.206
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 413
Temperature: 0.950000
Total energy: -992.715910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.715910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.995929 (E_RNA)
where:
Base-Base interactions energy: -647.646
where: short stacking energy: -295.151
Base-Backbone interact. energy: 5.811
local terms energy: -351.161325
where:
bonds (distance) C4'-P energy: -66.862
bonds (distance) P-C4' energy: -57.374
flat angles C4'-P-C4' energy: -74.989
flat angles P-C4'-P energy: -58.703
tors. eta vs tors. theta energy: -93.234
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 413
Temperature: 1.000000
Total energy: -907.841633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.841633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.053362 (E_RNA)
where:
Base-Base interactions energy: -574.418
where: short stacking energy: -265.265
Base-Backbone interact. energy: -1.659
local terms energy: -331.976742
where:
bonds (distance) C4'-P energy: -57.637
bonds (distance) P-C4' energy: -66.589
flat angles C4'-P-C4' energy: -84.496
flat angles P-C4'-P energy: -42.389
tors. eta vs tors. theta energy: -80.866
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 413
Temperature: 1.050000
Total energy: -866.656629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.656629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.099007 (E_RNA)
where:
Base-Base interactions energy: -546.073
where: short stacking energy: -236.978
Base-Backbone interact. energy: -1.056
local terms energy: -319.970280
where:
bonds (distance) C4'-P energy: -61.205
bonds (distance) P-C4' energy: -68.302
flat angles C4'-P-C4' energy: -72.833
flat angles P-C4'-P energy: -47.942
tors. eta vs tors. theta energy: -69.688
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 413
Temperature: 1.100000
Total energy: -636.157821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.157821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.557289 (E_RNA)
where:
Base-Base interactions energy: -354.074
where: short stacking energy: -184.987
Base-Backbone interact. energy: 1.055
local terms energy: -283.538084
where:
bonds (distance) C4'-P energy: -69.366
bonds (distance) P-C4' energy: -69.051
flat angles C4'-P-C4' energy: -59.280
flat angles P-C4'-P energy: -40.291
tors. eta vs tors. theta energy: -45.550
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 413
Temperature: 1.150000
Total energy: -591.149671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.149671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.396974 (E_RNA)
where:
Base-Base interactions energy: -318.732
where: short stacking energy: -160.176
Base-Backbone interact. energy: 0.055
local terms energy: -272.719177
where:
bonds (distance) C4'-P energy: -66.432
bonds (distance) P-C4' energy: -70.307
flat angles C4'-P-C4' energy: -63.039
flat angles P-C4'-P energy: -42.154
tors. eta vs tors. theta energy: -30.787
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 413
Temperature: 1.200000
Total energy: -480.169198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.169198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.410714 (E_RNA)
where:
Base-Base interactions energy: -264.441
where: short stacking energy: -118.557
Base-Backbone interact. energy: 0.104
local terms energy: -216.073905
where:
bonds (distance) C4'-P energy: -51.984
bonds (distance) P-C4' energy: -64.505
flat angles C4'-P-C4' energy: -47.232
flat angles P-C4'-P energy: -42.885
tors. eta vs tors. theta energy: -9.468
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 413
Temperature: 1.250000
Total energy: -521.558757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.558757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.844424 (E_RNA)
where:
Base-Base interactions energy: -287.581
where: short stacking energy: -128.732
Base-Backbone interact. energy: -0.575
local terms energy: -233.689030
where:
bonds (distance) C4'-P energy: -70.195
bonds (distance) P-C4' energy: -50.422
flat angles C4'-P-C4' energy: -72.609
flat angles P-C4'-P energy: -26.546
tors. eta vs tors. theta energy: -13.916
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 413
Temperature: 1.300000
Total energy: -474.041344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.041344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.286042 (E_RNA)
where:
Base-Base interactions energy: -258.292
where: short stacking energy: -119.559
Base-Backbone interact. energy: 0.095
local terms energy: -216.088763
where:
bonds (distance) C4'-P energy: -47.040
bonds (distance) P-C4' energy: -52.975
flat angles C4'-P-C4' energy: -61.706
flat angles P-C4'-P energy: -35.577
tors. eta vs tors. theta energy: -18.790
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -441.083984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.083984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.260632 (E_RNA)
where:
Base-Base interactions energy: -243.163
where: short stacking energy: -110.209
Base-Backbone interact. energy: -0.876
local terms energy: -197.222028
where:
bonds (distance) C4'-P energy: -51.826
bonds (distance) P-C4' energy: -64.608
flat angles C4'-P-C4' energy: -46.036
flat angles P-C4'-P energy: -33.399
tors. eta vs tors. theta energy: -1.353
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -1035.810809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.810809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.046800 (E_RNA)
where:
Base-Base interactions energy: -675.834
where: short stacking energy: -296.193
Base-Backbone interact. energy: 0.367
local terms energy: -360.580283
where:
bonds (distance) C4'-P energy: -76.882
bonds (distance) P-C4' energy: -81.304
flat angles C4'-P-C4' energy: -79.616
flat angles P-C4'-P energy: -38.319
tors. eta vs tors. theta energy: -84.460
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 414
Temperature: 0.950000
Total energy: -1009.314091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.314091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.541113 (E_RNA)
where:
Base-Base interactions energy: -664.606
where: short stacking energy: -299.179
Base-Backbone interact. energy: -1.231
local terms energy: -343.703598
where:
bonds (distance) C4'-P energy: -66.721
bonds (distance) P-C4' energy: -67.747
flat angles C4'-P-C4' energy: -70.908
flat angles P-C4'-P energy: -46.012
tors. eta vs tors. theta energy: -92.317
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 414
Temperature: 1.000000
Total energy: -889.541930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.541930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.930934 (E_RNA)
where:
Base-Base interactions energy: -573.360
where: short stacking energy: -253.896
Base-Backbone interact. energy: 1.977
local terms energy: -318.547611
where:
bonds (distance) C4'-P energy: -71.213
bonds (distance) P-C4' energy: -63.931
flat angles C4'-P-C4' energy: -72.130
flat angles P-C4'-P energy: -51.423
tors. eta vs tors. theta energy: -59.850
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 414
Temperature: 1.050000
Total energy: -864.081815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.081815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.301784 (E_RNA)
where:
Base-Base interactions energy: -551.225
where: short stacking energy: -257.329
Base-Backbone interact. energy: -1.870
local terms energy: -311.207195
where:
bonds (distance) C4'-P energy: -68.776
bonds (distance) P-C4' energy: -55.592
flat angles C4'-P-C4' energy: -71.699
flat angles P-C4'-P energy: -44.312
tors. eta vs tors. theta energy: -70.828
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 414
Temperature: 1.100000
Total energy: -623.485995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.485995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.680225 (E_RNA)
where:
Base-Base interactions energy: -347.233
where: short stacking energy: -167.814
Base-Backbone interact. energy: -1.788
local terms energy: -274.659514
where:
bonds (distance) C4'-P energy: -65.400
bonds (distance) P-C4' energy: -66.158
flat angles C4'-P-C4' energy: -61.668
flat angles P-C4'-P energy: -44.094
tors. eta vs tors. theta energy: -37.340
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 414
Temperature: 1.150000
Total energy: -613.142709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.142709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.364718 (E_RNA)
where:
Base-Base interactions energy: -375.700
where: short stacking energy: -171.984
Base-Backbone interact. energy: -1.686
local terms energy: -235.979024
where:
bonds (distance) C4'-P energy: -46.714
bonds (distance) P-C4' energy: -67.100
flat angles C4'-P-C4' energy: -45.561
flat angles P-C4'-P energy: -37.732
tors. eta vs tors. theta energy: -38.872
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 414
Temperature: 1.200000
Total energy: -562.427764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.427764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.895942 (E_RNA)
where:
Base-Base interactions energy: -316.319
where: short stacking energy: -163.490
Base-Backbone interact. energy: -1.419
local terms energy: -245.157451
where:
bonds (distance) C4'-P energy: -57.298
bonds (distance) P-C4' energy: -70.829
flat angles C4'-P-C4' energy: -62.476
flat angles P-C4'-P energy: -34.761
tors. eta vs tors. theta energy: -19.794
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 414
Temperature: 1.250000
Total energy: -467.200691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.200691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.575265 (E_RNA)
where:
Base-Base interactions energy: -255.988
where: short stacking energy: -137.072
Base-Backbone interact. energy: 0.037
local terms energy: -211.624411
where:
bonds (distance) C4'-P energy: -47.984
bonds (distance) P-C4' energy: -57.699
flat angles C4'-P-C4' energy: -50.159
flat angles P-C4'-P energy: -35.333
tors. eta vs tors. theta energy: -20.449
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 414
Temperature: 1.300000
Total energy: -504.206035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.206035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.519669 (E_RNA)
where:
Base-Base interactions energy: -279.230
where: short stacking energy: -130.785
Base-Backbone interact. energy: -1.165
local terms energy: -224.124397
where:
bonds (distance) C4'-P energy: -58.816
bonds (distance) P-C4' energy: -61.849
flat angles C4'-P-C4' energy: -52.436
flat angles P-C4'-P energy: -20.728
tors. eta vs tors. theta energy: -30.295
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -459.877145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.877145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.317088 (E_RNA)
where:
Base-Base interactions energy: -258.564
where: short stacking energy: -104.050
Base-Backbone interact. energy: 3.399
local terms energy: -205.152402
where:
bonds (distance) C4'-P energy: -58.086
bonds (distance) P-C4' energy: -53.204
flat angles C4'-P-C4' energy: -47.612
flat angles P-C4'-P energy: -34.483
tors. eta vs tors. theta energy: -11.767
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -1038.668107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.668107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.219894 (E_RNA)
where:
Base-Base interactions energy: -692.307
where: short stacking energy: -311.782
Base-Backbone interact. energy: -1.293
local terms energy: -345.619630
where:
bonds (distance) C4'-P energy: -61.056
bonds (distance) P-C4' energy: -74.071
flat angles C4'-P-C4' energy: -69.840
flat angles P-C4'-P energy: -52.116
tors. eta vs tors. theta energy: -88.536
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 415
Temperature: 0.950000
Total energy: -1011.387088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.387088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.723166 (E_RNA)
where:
Base-Base interactions energy: -661.249
where: short stacking energy: -292.354
Base-Backbone interact. energy: -1.721
local terms energy: -348.753004
where:
bonds (distance) C4'-P energy: -67.598
bonds (distance) P-C4' energy: -61.862
flat angles C4'-P-C4' energy: -75.137
flat angles P-C4'-P energy: -50.700
tors. eta vs tors. theta energy: -93.456
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 415
Temperature: 1.000000
Total energy: -913.587021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.587021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.718200 (E_RNA)
where:
Base-Base interactions energy: -589.517
where: short stacking energy: -236.588
Base-Backbone interact. energy: -3.820
local terms energy: -320.380797
where:
bonds (distance) C4'-P energy: -57.743
bonds (distance) P-C4' energy: -72.184
flat angles C4'-P-C4' energy: -69.433
flat angles P-C4'-P energy: -52.553
tors. eta vs tors. theta energy: -68.467
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 415
Temperature: 1.050000
Total energy: -880.128524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.128524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.189827 (E_RNA)
where:
Base-Base interactions energy: -556.317
where: short stacking energy: -260.686
Base-Backbone interact. energy: -0.296
local terms energy: -323.576608
where:
bonds (distance) C4'-P energy: -66.394
bonds (distance) P-C4' energy: -61.915
flat angles C4'-P-C4' energy: -67.795
flat angles P-C4'-P energy: -49.219
tors. eta vs tors. theta energy: -78.254
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 415
Temperature: 1.100000
Total energy: -601.836826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.836826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.919577 (E_RNA)
where:
Base-Base interactions energy: -336.210
where: short stacking energy: -152.920
Base-Backbone interact. energy: -1.017
local terms energy: -264.692830
where:
bonds (distance) C4'-P energy: -68.664
bonds (distance) P-C4' energy: -67.329
flat angles C4'-P-C4' energy: -60.900
flat angles P-C4'-P energy: -30.406
tors. eta vs tors. theta energy: -37.394
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 415
Temperature: 1.150000
Total energy: -569.023604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.023604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.287630 (E_RNA)
where:
Base-Base interactions energy: -306.091
where: short stacking energy: -151.867
Base-Backbone interact. energy: -0.745
local terms energy: -262.451662
where:
bonds (distance) C4'-P energy: -61.043
bonds (distance) P-C4' energy: -58.886
flat angles C4'-P-C4' energy: -67.051
flat angles P-C4'-P energy: -46.267
tors. eta vs tors. theta energy: -29.205
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 415
Temperature: 1.200000
Total energy: -542.820134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.820134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.988430 (E_RNA)
where:
Base-Base interactions energy: -313.854
where: short stacking energy: -154.969
Base-Backbone interact. energy: -1.836
local terms energy: -227.298592
where:
bonds (distance) C4'-P energy: -58.096
bonds (distance) P-C4' energy: -64.088
flat angles C4'-P-C4' energy: -52.392
flat angles P-C4'-P energy: -27.912
tors. eta vs tors. theta energy: -24.811
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 415
Temperature: 1.250000
Total energy: -520.670693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.670693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.123963 (E_RNA)
where:
Base-Base interactions energy: -277.118
where: short stacking energy: -126.034
Base-Backbone interact. energy: -0.853
local terms energy: -243.152478
where:
bonds (distance) C4'-P energy: -70.981
bonds (distance) P-C4' energy: -56.962
flat angles C4'-P-C4' energy: -62.125
flat angles P-C4'-P energy: -32.544
tors. eta vs tors. theta energy: -20.541
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 415
Temperature: 1.300000
Total energy: -451.758598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.758598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.835688 (E_RNA)
where:
Base-Base interactions energy: -236.346
where: short stacking energy: -116.951
Base-Backbone interact. energy: 2.273
local terms energy: -217.762689
where:
bonds (distance) C4'-P energy: -55.973
bonds (distance) P-C4' energy: -51.910
flat angles C4'-P-C4' energy: -66.557
flat angles P-C4'-P energy: -29.547
tors. eta vs tors. theta energy: -13.775
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -437.513503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.513503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.639410 (E_RNA)
where:
Base-Base interactions energy: -234.425
where: short stacking energy: -114.051
Base-Backbone interact. energy: -2.491
local terms energy: -200.723348
where:
bonds (distance) C4'-P energy: -72.727
bonds (distance) P-C4' energy: -52.411
flat angles C4'-P-C4' energy: -61.041
flat angles P-C4'-P energy: -13.946
tors. eta vs tors. theta energy: -0.599
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -1032.738984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.738984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.967776 (E_RNA)
where:
Base-Base interactions energy: -678.345
where: short stacking energy: -321.137
Base-Backbone interact. energy: -1.138
local terms energy: -353.484973
where:
bonds (distance) C4'-P energy: -75.763
bonds (distance) P-C4' energy: -62.026
flat angles C4'-P-C4' energy: -74.981
flat angles P-C4'-P energy: -52.576
tors. eta vs tors. theta energy: -88.140
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 416
Temperature: 0.950000
Total energy: -1027.203998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.203998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.298480 (E_RNA)
where:
Base-Base interactions energy: -685.699
where: short stacking energy: -316.471
Base-Backbone interact. energy: -1.539
local terms energy: -340.060156
where:
bonds (distance) C4'-P energy: -62.414
bonds (distance) P-C4' energy: -63.559
flat angles C4'-P-C4' energy: -75.788
flat angles P-C4'-P energy: -43.113
tors. eta vs tors. theta energy: -95.186
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 416
Temperature: 1.000000
Total energy: -920.395680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.395680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.796014 (E_RNA)
where:
Base-Base interactions energy: -596.111
where: short stacking energy: -249.716
Base-Backbone interact. energy: -0.329
local terms energy: -324.355939
where:
bonds (distance) C4'-P energy: -57.462
bonds (distance) P-C4' energy: -68.167
flat angles C4'-P-C4' energy: -70.232
flat angles P-C4'-P energy: -48.438
tors. eta vs tors. theta energy: -80.057
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 416
Temperature: 1.050000
Total energy: -850.573033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.573033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.711577 (E_RNA)
where:
Base-Base interactions energy: -545.740
where: short stacking energy: -227.800
Base-Backbone interact. energy: 2.615
local terms energy: -307.587524
where:
bonds (distance) C4'-P energy: -70.142
bonds (distance) P-C4' energy: -68.838
flat angles C4'-P-C4' energy: -65.499
flat angles P-C4'-P energy: -46.287
tors. eta vs tors. theta energy: -56.821
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 416
Temperature: 1.100000
Total energy: -637.557776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.557776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.592475 (E_RNA)
where:
Base-Base interactions energy: -352.519
where: short stacking energy: -189.055
Base-Backbone interact. energy: -2.609
local terms energy: -282.464491
where:
bonds (distance) C4'-P energy: -63.716
bonds (distance) P-C4' energy: -62.681
flat angles C4'-P-C4' energy: -66.099
flat angles P-C4'-P energy: -38.200
tors. eta vs tors. theta energy: -51.769
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 416
Temperature: 1.150000
Total energy: -560.451671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.451671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.551849 (E_RNA)
where:
Base-Base interactions energy: -313.526
where: short stacking energy: -148.391
Base-Backbone interact. energy: -1.120
local terms energy: -245.906020
where:
bonds (distance) C4'-P energy: -56.157
bonds (distance) P-C4' energy: -61.562
flat angles C4'-P-C4' energy: -69.429
flat angles P-C4'-P energy: -35.689
tors. eta vs tors. theta energy: -23.069
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 416
Temperature: 1.200000
Total energy: -551.233199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.233199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.586644 (E_RNA)
where:
Base-Base interactions energy: -319.265
where: short stacking energy: -171.183
Base-Backbone interact. energy: 4.877
local terms energy: -237.198478
where:
bonds (distance) C4'-P energy: -41.346
bonds (distance) P-C4' energy: -68.282
flat angles C4'-P-C4' energy: -62.503
flat angles P-C4'-P energy: -30.665
tors. eta vs tors. theta energy: -34.403
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 416
Temperature: 1.250000
Total energy: -502.071618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.071618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.464572 (E_RNA)
where:
Base-Base interactions energy: -278.863
where: short stacking energy: -133.586
Base-Backbone interact. energy: 2.823
local terms energy: -226.424324
where:
bonds (distance) C4'-P energy: -52.294
bonds (distance) P-C4' energy: -63.129
flat angles C4'-P-C4' energy: -51.646
flat angles P-C4'-P energy: -37.516
tors. eta vs tors. theta energy: -21.839
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 416
Temperature: 1.300000
Total energy: -460.242824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.242824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.545257 (E_RNA)
where:
Base-Base interactions energy: -260.752
where: short stacking energy: -137.951
Base-Backbone interact. energy: 2.549
local terms energy: -202.341996
where:
bonds (distance) C4'-P energy: -60.407
bonds (distance) P-C4' energy: -64.534
flat angles C4'-P-C4' energy: -43.236
flat angles P-C4'-P energy: -30.700
tors. eta vs tors. theta energy: -3.465
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -429.512077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.512077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.763321 (E_RNA)
where:
Base-Base interactions energy: -221.567
where: short stacking energy: -106.741
Base-Backbone interact. energy: 2.667
local terms energy: -210.862998
where:
bonds (distance) C4'-P energy: -54.288
bonds (distance) P-C4' energy: -58.558
flat angles C4'-P-C4' energy: -48.600
flat angles P-C4'-P energy: -34.672
tors. eta vs tors. theta energy: -14.746
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -1045.850377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.850377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.902134 (E_RNA)
where:
Base-Base interactions energy: -687.737
where: short stacking energy: -303.664
Base-Backbone interact. energy: -0.693
local terms energy: -357.473003
where:
bonds (distance) C4'-P energy: -70.122
bonds (distance) P-C4' energy: -69.949
flat angles C4'-P-C4' energy: -72.031
flat angles P-C4'-P energy: -52.609
tors. eta vs tors. theta energy: -92.762
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 417
Temperature: 0.950000
Total energy: -1001.059188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.059188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.607119 (E_RNA)
where:
Base-Base interactions energy: -658.352
where: short stacking energy: -288.123
Base-Backbone interact. energy: 1.382
local terms energy: -344.637088
where:
bonds (distance) C4'-P energy: -67.298
bonds (distance) P-C4' energy: -62.695
flat angles C4'-P-C4' energy: -73.665
flat angles P-C4'-P energy: -46.574
tors. eta vs tors. theta energy: -94.404
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 417
Temperature: 1.000000
Total energy: -918.983187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.983187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.060259 (E_RNA)
where:
Base-Base interactions energy: -606.194
where: short stacking energy: -249.668
Base-Backbone interact. energy: 1.196
local terms energy: -314.062606
where:
bonds (distance) C4'-P energy: -54.950
bonds (distance) P-C4' energy: -65.529
flat angles C4'-P-C4' energy: -69.089
flat angles P-C4'-P energy: -54.266
tors. eta vs tors. theta energy: -70.229
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 417
Temperature: 1.050000
Total energy: -828.037000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.037000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.228633 (E_RNA)
where:
Base-Base interactions energy: -513.813
where: short stacking energy: -231.236
Base-Backbone interact. energy: -1.328
local terms energy: -313.087248
where:
bonds (distance) C4'-P energy: -61.785
bonds (distance) P-C4' energy: -64.715
flat angles C4'-P-C4' energy: -67.321
flat angles P-C4'-P energy: -55.488
tors. eta vs tors. theta energy: -63.779
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 417
Temperature: 1.100000
Total energy: -629.883271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.883271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.401495 (E_RNA)
where:
Base-Base interactions energy: -367.860
where: short stacking energy: -185.520
Base-Backbone interact. energy: -3.104
local terms energy: -259.437893
where:
bonds (distance) C4'-P energy: -62.149
bonds (distance) P-C4' energy: -71.180
flat angles C4'-P-C4' energy: -56.321
flat angles P-C4'-P energy: -31.974
tors. eta vs tors. theta energy: -37.814
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 417
Temperature: 1.150000
Total energy: -598.183480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.183480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.236826 (E_RNA)
where:
Base-Base interactions energy: -329.236
where: short stacking energy: -162.019
Base-Backbone interact. energy: 0.682
local terms energy: -269.682623
where:
bonds (distance) C4'-P energy: -53.404
bonds (distance) P-C4' energy: -69.440
flat angles C4'-P-C4' energy: -68.329
flat angles P-C4'-P energy: -48.900
tors. eta vs tors. theta energy: -29.609
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 417
Temperature: 1.200000
Total energy: -537.565494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.565494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.159073 (E_RNA)
where:
Base-Base interactions energy: -295.255
where: short stacking energy: -162.842
Base-Backbone interact. energy: 0.678
local terms energy: -243.581338
where:
bonds (distance) C4'-P energy: -59.790
bonds (distance) P-C4' energy: -59.892
flat angles C4'-P-C4' energy: -54.009
flat angles P-C4'-P energy: -27.394
tors. eta vs tors. theta energy: -42.495
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 417
Temperature: 1.250000
Total energy: -522.080812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.080812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.822585 (E_RNA)
where:
Base-Base interactions energy: -290.624
where: short stacking energy: -148.912
Base-Backbone interact. energy: -2.448
local terms energy: -229.750748
where:
bonds (distance) C4'-P energy: -58.556
bonds (distance) P-C4' energy: -63.480
flat angles C4'-P-C4' energy: -65.033
flat angles P-C4'-P energy: -21.089
tors. eta vs tors. theta energy: -21.592
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 417
Temperature: 1.300000
Total energy: -468.733404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.733404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.083995 (E_RNA)
where:
Base-Base interactions energy: -265.801
where: short stacking energy: -137.071
Base-Backbone interact. energy: 4.344
local terms energy: -207.626529
where:
bonds (distance) C4'-P energy: -46.448
bonds (distance) P-C4' energy: -49.411
flat angles C4'-P-C4' energy: -53.510
flat angles P-C4'-P energy: -34.364
tors. eta vs tors. theta energy: -23.893
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -452.052371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.052371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.360645 (E_RNA)
where:
Base-Base interactions energy: -230.711
where: short stacking energy: -117.153
Base-Backbone interact. energy: -1.188
local terms energy: -220.461827
where:
bonds (distance) C4'-P energy: -63.899
bonds (distance) P-C4' energy: -70.797
flat angles C4'-P-C4' energy: -46.678
flat angles P-C4'-P energy: -29.105
tors. eta vs tors. theta energy: -9.983
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -1070.931190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.931190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.595582 (E_RNA)
where:
Base-Base interactions energy: -692.530
where: short stacking energy: -307.011
Base-Backbone interact. energy: -0.137
local terms energy: -378.929301
where:
bonds (distance) C4'-P energy: -73.856
bonds (distance) P-C4' energy: -75.723
flat angles C4'-P-C4' energy: -81.286
flat angles P-C4'-P energy: -58.235
tors. eta vs tors. theta energy: -89.830
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 418
Temperature: 0.950000
Total energy: -1010.250965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.250965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.721888 (E_RNA)
where:
Base-Base interactions energy: -677.447
where: short stacking energy: -303.168
Base-Backbone interact. energy: 4.455
local terms energy: -337.730536
where:
bonds (distance) C4'-P energy: -61.299
bonds (distance) P-C4' energy: -63.982
flat angles C4'-P-C4' energy: -80.376
flat angles P-C4'-P energy: -43.731
tors. eta vs tors. theta energy: -88.342
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 418
Temperature: 1.000000
Total energy: -926.281014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.281014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.760954 (E_RNA)
where:
Base-Base interactions energy: -624.055
where: short stacking energy: -278.681
Base-Backbone interact. energy: -1.388
local terms energy: -301.317791
where:
bonds (distance) C4'-P energy: -64.000
bonds (distance) P-C4' energy: -62.569
flat angles C4'-P-C4' energy: -64.111
flat angles P-C4'-P energy: -41.472
tors. eta vs tors. theta energy: -69.166
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 418
Temperature: 1.050000
Total energy: -800.916115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.916115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.469140 (E_RNA)
where:
Base-Base interactions energy: -495.394
where: short stacking energy: -224.941
Base-Backbone interact. energy: 0.528
local terms energy: -306.603621
where:
bonds (distance) C4'-P energy: -68.094
bonds (distance) P-C4' energy: -58.930
flat angles C4'-P-C4' energy: -70.235
flat angles P-C4'-P energy: -41.490
tors. eta vs tors. theta energy: -67.855
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 418
Temperature: 1.100000
Total energy: -584.712415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.712415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.313951 (E_RNA)
where:
Base-Base interactions energy: -319.529
where: short stacking energy: -175.618
Base-Backbone interact. energy: 0.266
local terms energy: -266.050931
where:
bonds (distance) C4'-P energy: -70.055
bonds (distance) P-C4' energy: -60.095
flat angles C4'-P-C4' energy: -58.830
flat angles P-C4'-P energy: -46.595
tors. eta vs tors. theta energy: -30.476
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 418
Temperature: 1.150000
Total energy: -608.683540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.683540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.832432 (E_RNA)
where:
Base-Base interactions energy: -337.251
where: short stacking energy: -173.864
Base-Backbone interact. energy: -0.106
local terms energy: -271.476047
where:
bonds (distance) C4'-P energy: -61.813
bonds (distance) P-C4' energy: -63.780
flat angles C4'-P-C4' energy: -69.198
flat angles P-C4'-P energy: -43.561
tors. eta vs tors. theta energy: -33.124
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 418
Temperature: 1.200000
Total energy: -509.090318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.090318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.530994 (E_RNA)
where:
Base-Base interactions energy: -273.153
where: short stacking energy: -130.045
Base-Backbone interact. energy: 1.464
local terms energy: -237.841296
where:
bonds (distance) C4'-P energy: -56.129
bonds (distance) P-C4' energy: -65.361
flat angles C4'-P-C4' energy: -60.134
flat angles P-C4'-P energy: -33.205
tors. eta vs tors. theta energy: -23.012
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 418
Temperature: 1.250000
Total energy: -506.990665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.990665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.109907 (E_RNA)
where:
Base-Base interactions energy: -266.241
where: short stacking energy: -137.830
Base-Backbone interact. energy: -1.445
local terms energy: -240.424697
where:
bonds (distance) C4'-P energy: -59.438
bonds (distance) P-C4' energy: -69.099
flat angles C4'-P-C4' energy: -64.834
flat angles P-C4'-P energy: -27.252
tors. eta vs tors. theta energy: -19.801
Dist. restrs. and SS energy: 1.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 418
Temperature: 1.300000
Total energy: -455.228409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.228409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.330913 (E_RNA)
where:
Base-Base interactions energy: -244.012
where: short stacking energy: -106.538
Base-Backbone interact. energy: 1.859
local terms energy: -213.177861
where:
bonds (distance) C4'-P energy: -59.238
bonds (distance) P-C4' energy: -51.270
flat angles C4'-P-C4' energy: -48.398
flat angles P-C4'-P energy: -45.915
tors. eta vs tors. theta energy: -8.357
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -445.425137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.425137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.666263 (E_RNA)
where:
Base-Base interactions energy: -243.544
where: short stacking energy: -121.034
Base-Backbone interact. energy: 6.996
local terms energy: -210.118437
where:
bonds (distance) C4'-P energy: -43.675
bonds (distance) P-C4' energy: -57.340
flat angles C4'-P-C4' energy: -64.349
flat angles P-C4'-P energy: -26.232
tors. eta vs tors. theta energy: -18.523
Dist. restrs. and SS energy: 1.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -1078.633719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.633719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.248135 (E_RNA)
where:
Base-Base interactions energy: -716.008
where: short stacking energy: -335.631
Base-Backbone interact. energy: -1.429
local terms energy: -361.812129
where:
bonds (distance) C4'-P energy: -63.753
bonds (distance) P-C4' energy: -69.515
flat angles C4'-P-C4' energy: -78.455
flat angles P-C4'-P energy: -47.435
tors. eta vs tors. theta energy: -102.654
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 419
Temperature: 0.950000
Total energy: -1008.143354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.143354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.321606 (E_RNA)
where:
Base-Base interactions energy: -658.650
where: short stacking energy: -291.078
Base-Backbone interact. energy: -0.822
local terms energy: -348.850276
where:
bonds (distance) C4'-P energy: -62.209
bonds (distance) P-C4' energy: -70.182
flat angles C4'-P-C4' energy: -81.914
flat angles P-C4'-P energy: -44.021
tors. eta vs tors. theta energy: -90.525
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 419
Temperature: 1.000000
Total energy: -934.138357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.138357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.295131 (E_RNA)
where:
Base-Base interactions energy: -625.969
where: short stacking energy: -262.156
Base-Backbone interact. energy: -0.595
local terms energy: -307.730634
where:
bonds (distance) C4'-P energy: -56.801
bonds (distance) P-C4' energy: -71.567
flat angles C4'-P-C4' energy: -71.471
flat angles P-C4'-P energy: -42.585
tors. eta vs tors. theta energy: -65.308
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 419
Temperature: 1.050000
Total energy: -834.909826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.909826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.933899 (E_RNA)
where:
Base-Base interactions energy: -526.621
where: short stacking energy: -241.693
Base-Backbone interact. energy: -1.505
local terms energy: -306.808347
where:
bonds (distance) C4'-P energy: -64.716
bonds (distance) P-C4' energy: -71.919
flat angles C4'-P-C4' energy: -66.216
flat angles P-C4'-P energy: -36.503
tors. eta vs tors. theta energy: -67.453
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 419
Temperature: 1.100000
Total energy: -591.263604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.263604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.428624 (E_RNA)
where:
Base-Base interactions energy: -323.050
where: short stacking energy: -172.691
Base-Backbone interact. energy: -0.164
local terms energy: -269.214642
where:
bonds (distance) C4'-P energy: -65.881
bonds (distance) P-C4' energy: -68.757
flat angles C4'-P-C4' energy: -61.477
flat angles P-C4'-P energy: -39.031
tors. eta vs tors. theta energy: -34.069
Dist. restrs. and SS energy: 1.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 419
Temperature: 1.150000
Total energy: -554.623622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.623622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.268250 (E_RNA)
where:
Base-Base interactions energy: -299.881
where: short stacking energy: -163.053
Base-Backbone interact. energy: -1.718
local terms energy: -253.669400
where:
bonds (distance) C4'-P energy: -67.138
bonds (distance) P-C4' energy: -59.189
flat angles C4'-P-C4' energy: -61.360
flat angles P-C4'-P energy: -34.789
tors. eta vs tors. theta energy: -31.193
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 419
Temperature: 1.200000
Total energy: -545.268410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.268410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.389228 (E_RNA)
where:
Base-Base interactions energy: -294.996
where: short stacking energy: -145.136
Base-Backbone interact. energy: -0.199
local terms energy: -250.194035
where:
bonds (distance) C4'-P energy: -54.174
bonds (distance) P-C4' energy: -60.350
flat angles C4'-P-C4' energy: -69.718
flat angles P-C4'-P energy: -45.159
tors. eta vs tors. theta energy: -20.793
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 419
Temperature: 1.250000
Total energy: -498.994856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.994856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.363473 (E_RNA)
where:
Base-Base interactions energy: -270.836
where: short stacking energy: -134.882
Base-Backbone interact. energy: -0.115
local terms energy: -228.412696
where:
bonds (distance) C4'-P energy: -62.601
bonds (distance) P-C4' energy: -58.516
flat angles C4'-P-C4' energy: -51.827
flat angles P-C4'-P energy: -28.014
tors. eta vs tors. theta energy: -27.454
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 419
Temperature: 1.300000
Total energy: -442.813210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.813210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.138389 (E_RNA)
where:
Base-Base interactions energy: -234.760
where: short stacking energy: -118.091
Base-Backbone interact. energy: 0.227
local terms energy: -208.605641
where:
bonds (distance) C4'-P energy: -39.095
bonds (distance) P-C4' energy: -65.690
flat angles C4'-P-C4' energy: -59.825
flat angles P-C4'-P energy: -32.727
tors. eta vs tors. theta energy: -11.268
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -426.685958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.685958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.212534 (E_RNA)
where:
Base-Base interactions energy: -209.874
where: short stacking energy: -105.231
Base-Backbone interact. energy: -0.990
local terms energy: -216.348887
where:
bonds (distance) C4'-P energy: -54.811
bonds (distance) P-C4' energy: -61.170
flat angles C4'-P-C4' energy: -42.692
flat angles P-C4'-P energy: -29.930
tors. eta vs tors. theta energy: -27.746
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -1019.974457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.974457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.187475 (E_RNA)
where:
Base-Base interactions energy: -671.040
where: short stacking energy: -290.326
Base-Backbone interact. energy: 0.281
local terms energy: -349.428361
where:
bonds (distance) C4'-P energy: -63.045
bonds (distance) P-C4' energy: -67.070
flat angles C4'-P-C4' energy: -81.406
flat angles P-C4'-P energy: -44.380
tors. eta vs tors. theta energy: -93.527
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 420
Temperature: 0.950000
Total energy: -1032.336173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.336173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.443527 (E_RNA)
where:
Base-Base interactions energy: -694.581
where: short stacking energy: -313.959
Base-Backbone interact. energy: -0.475
local terms energy: -337.386991
where:
bonds (distance) C4'-P energy: -55.874
bonds (distance) P-C4' energy: -61.423
flat angles C4'-P-C4' energy: -72.964
flat angles P-C4'-P energy: -55.362
tors. eta vs tors. theta energy: -91.764
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 420
Temperature: 1.000000
Total energy: -958.541527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.541527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.716916 (E_RNA)
where:
Base-Base interactions energy: -636.337
where: short stacking energy: -286.759
Base-Backbone interact. energy: -1.260
local terms energy: -321.119616
where:
bonds (distance) C4'-P energy: -54.129
bonds (distance) P-C4' energy: -64.809
flat angles C4'-P-C4' energy: -74.664
flat angles P-C4'-P energy: -42.742
tors. eta vs tors. theta energy: -84.775
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 420
Temperature: 1.050000
Total energy: -862.822570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.822570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.918474 (E_RNA)
where:
Base-Base interactions energy: -557.239
where: short stacking energy: -250.157
Base-Backbone interact. energy: -0.630
local terms energy: -305.049678
where:
bonds (distance) C4'-P energy: -60.335
bonds (distance) P-C4' energy: -63.130
flat angles C4'-P-C4' energy: -65.716
flat angles P-C4'-P energy: -45.525
tors. eta vs tors. theta energy: -70.343
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 420
Temperature: 1.100000
Total energy: -598.433087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.433087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.014848 (E_RNA)
where:
Base-Base interactions energy: -325.579
where: short stacking energy: -195.914
Base-Backbone interact. energy: -0.855
local terms energy: -272.580084
where:
bonds (distance) C4'-P energy: -56.616
bonds (distance) P-C4' energy: -66.903
flat angles C4'-P-C4' energy: -68.290
flat angles P-C4'-P energy: -37.040
tors. eta vs tors. theta energy: -43.731
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 420
Temperature: 1.150000
Total energy: -576.878091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.878091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.721317 (E_RNA)
where:
Base-Base interactions energy: -312.719
where: short stacking energy: -159.155
Base-Backbone interact. energy: -0.992
local terms energy: -264.010132
where:
bonds (distance) C4'-P energy: -60.975
bonds (distance) P-C4' energy: -73.762
flat angles C4'-P-C4' energy: -66.044
flat angles P-C4'-P energy: -34.204
tors. eta vs tors. theta energy: -29.025
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 420
Temperature: 1.200000
Total energy: -544.711389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.711389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.194430 (E_RNA)
where:
Base-Base interactions energy: -291.508
where: short stacking energy: -121.383
Base-Backbone interact. energy: -3.227
local terms energy: -250.459203
where:
bonds (distance) C4'-P energy: -75.504
bonds (distance) P-C4' energy: -68.322
flat angles C4'-P-C4' energy: -49.944
flat angles P-C4'-P energy: -34.528
tors. eta vs tors. theta energy: -22.161
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 420
Temperature: 1.250000
Total energy: -505.233304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.233304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.530342 (E_RNA)
where:
Base-Base interactions energy: -278.585
where: short stacking energy: -133.824
Base-Backbone interact. energy: 0.602
local terms energy: -227.547114
where:
bonds (distance) C4'-P energy: -52.481
bonds (distance) P-C4' energy: -55.320
flat angles C4'-P-C4' energy: -61.405
flat angles P-C4'-P energy: -29.181
tors. eta vs tors. theta energy: -29.160
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 420
Temperature: 1.300000
Total energy: -447.917026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.917026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.038263 (E_RNA)
where:
Base-Base interactions energy: -242.692
where: short stacking energy: -128.860
Base-Backbone interact. energy: 1.118
local terms energy: -206.463858
where:
bonds (distance) C4'-P energy: -49.470
bonds (distance) P-C4' energy: -68.849
flat angles C4'-P-C4' energy: -40.801
flat angles P-C4'-P energy: -30.285
tors. eta vs tors. theta energy: -17.059
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -437.757853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.757853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.273966 (E_RNA)
where:
Base-Base interactions energy: -235.065
where: short stacking energy: -95.043
Base-Backbone interact. energy: -1.338
local terms energy: -201.870572
where:
bonds (distance) C4'-P energy: -60.838
bonds (distance) P-C4' energy: -51.103
flat angles C4'-P-C4' energy: -52.034
flat angles P-C4'-P energy: -35.388
tors. eta vs tors. theta energy: -2.507
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -1047.771477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.771477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.945919 (E_RNA)
where:
Base-Base interactions energy: -677.147
where: short stacking energy: -314.632
Base-Backbone interact. energy: -2.416
local terms energy: -368.382243
where:
bonds (distance) C4'-P energy: -70.590
bonds (distance) P-C4' energy: -67.893
flat angles C4'-P-C4' energy: -68.991
flat angles P-C4'-P energy: -56.988
tors. eta vs tors. theta energy: -103.919
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 421
Temperature: 0.950000
Total energy: -938.037794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.037794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.533665 (E_RNA)
where:
Base-Base interactions energy: -608.564
where: short stacking energy: -271.574
Base-Backbone interact. energy: -0.185
local terms energy: -329.784720
where:
bonds (distance) C4'-P energy: -61.467
bonds (distance) P-C4' energy: -72.797
flat angles C4'-P-C4' energy: -80.454
flat angles P-C4'-P energy: -38.739
tors. eta vs tors. theta energy: -76.327
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 421
Temperature: 1.000000
Total energy: -998.123214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.123214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.519391 (E_RNA)
where:
Base-Base interactions energy: -656.581
where: short stacking energy: -295.784
Base-Backbone interact. energy: -0.897
local terms energy: -341.040977
where:
bonds (distance) C4'-P energy: -65.203
bonds (distance) P-C4' energy: -67.177
flat angles C4'-P-C4' energy: -72.289
flat angles P-C4'-P energy: -47.924
tors. eta vs tors. theta energy: -88.448
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 421
Temperature: 1.050000
Total energy: -874.384951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.384951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.574324 (E_RNA)
where:
Base-Base interactions energy: -556.479
where: short stacking energy: -252.843
Base-Backbone interact. energy: -1.583
local terms energy: -316.512179
where:
bonds (distance) C4'-P energy: -70.612
bonds (distance) P-C4' energy: -51.183
flat angles C4'-P-C4' energy: -62.394
flat angles P-C4'-P energy: -52.276
tors. eta vs tors. theta energy: -80.046
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 421
Temperature: 1.100000
Total energy: -612.502447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.502447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.210607 (E_RNA)
where:
Base-Base interactions energy: -351.989
where: short stacking energy: -190.970
Base-Backbone interact. energy: -1.173
local terms energy: -260.048773
where:
bonds (distance) C4'-P energy: -69.861
bonds (distance) P-C4' energy: -55.818
flat angles C4'-P-C4' energy: -65.312
flat angles P-C4'-P energy: -40.350
tors. eta vs tors. theta energy: -28.708
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 421
Temperature: 1.150000
Total energy: -602.886382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.886382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.430533 (E_RNA)
where:
Base-Base interactions energy: -345.484
where: short stacking energy: -156.605
Base-Backbone interact. energy: -1.959
local terms energy: -255.987992
where:
bonds (distance) C4'-P energy: -67.021
bonds (distance) P-C4' energy: -67.552
flat angles C4'-P-C4' energy: -54.075
flat angles P-C4'-P energy: -40.130
tors. eta vs tors. theta energy: -27.211
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 421
Temperature: 1.200000
Total energy: -587.334574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.334574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.465051 (E_RNA)
where:
Base-Base interactions energy: -337.754
where: short stacking energy: -159.489
Base-Backbone interact. energy: 0.318
local terms energy: -250.029075
where:
bonds (distance) C4'-P energy: -55.594
bonds (distance) P-C4' energy: -65.957
flat angles C4'-P-C4' energy: -53.023
flat angles P-C4'-P energy: -46.137
tors. eta vs tors. theta energy: -29.318
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 421
Temperature: 1.250000
Total energy: -469.455905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.455905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.958232 (E_RNA)
where:
Base-Base interactions energy: -238.969
where: short stacking energy: -124.530
Base-Backbone interact. energy: -0.985
local terms energy: -230.004438
where:
bonds (distance) C4'-P energy: -64.955
bonds (distance) P-C4' energy: -56.768
flat angles C4'-P-C4' energy: -54.289
flat angles P-C4'-P energy: -43.133
tors. eta vs tors. theta energy: -10.860
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 421
Temperature: 1.300000
Total energy: -471.896597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.896597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.317872 (E_RNA)
where:
Base-Base interactions energy: -253.088
where: short stacking energy: -148.401
Base-Backbone interact. energy: 2.144
local terms energy: -221.373459
where:
bonds (distance) C4'-P energy: -57.181
bonds (distance) P-C4' energy: -70.694
flat angles C4'-P-C4' energy: -56.268
flat angles P-C4'-P energy: -21.409
tors. eta vs tors. theta energy: -15.822
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -456.114232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.114232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.597632 (E_RNA)
where:
Base-Base interactions energy: -236.921
where: short stacking energy: -108.978
Base-Backbone interact. energy: 2.967
local terms energy: -222.644317
where:
bonds (distance) C4'-P energy: -60.714
bonds (distance) P-C4' energy: -70.027
flat angles C4'-P-C4' energy: -47.703
flat angles P-C4'-P energy: -37.052
tors. eta vs tors. theta energy: -7.149
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -1025.351198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.351198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.638129 (E_RNA)
where:
Base-Base interactions energy: -673.957
where: short stacking energy: -278.824
Base-Backbone interact. energy: -1.729
local terms energy: -349.952484
where:
bonds (distance) C4'-P energy: -72.245
bonds (distance) P-C4' energy: -67.445
flat angles C4'-P-C4' energy: -75.546
flat angles P-C4'-P energy: -54.496
tors. eta vs tors. theta energy: -80.220
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 422
Temperature: 0.950000
Total energy: -992.408481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.408481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.671040 (E_RNA)
where:
Base-Base interactions energy: -657.994
where: short stacking energy: -285.860
Base-Backbone interact. energy: -1.385
local terms energy: -333.292097
where:
bonds (distance) C4'-P energy: -64.229
bonds (distance) P-C4' energy: -67.048
flat angles C4'-P-C4' energy: -69.409
flat angles P-C4'-P energy: -44.195
tors. eta vs tors. theta energy: -88.412
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 422
Temperature: 1.000000
Total energy: -979.301409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.301409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.854205 (E_RNA)
where:
Base-Base interactions energy: -649.384
where: short stacking energy: -299.024
Base-Backbone interact. energy: -3.402
local terms energy: -327.067744
where:
bonds (distance) C4'-P energy: -58.132
bonds (distance) P-C4' energy: -66.494
flat angles C4'-P-C4' energy: -70.499
flat angles P-C4'-P energy: -47.686
tors. eta vs tors. theta energy: -84.256
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 422
Temperature: 1.050000
Total energy: -837.751872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.751872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.846990 (E_RNA)
where:
Base-Base interactions energy: -537.395
where: short stacking energy: -244.090
Base-Backbone interact. energy: -1.226
local terms energy: -300.226133
where:
bonds (distance) C4'-P energy: -66.284
bonds (distance) P-C4' energy: -63.803
flat angles C4'-P-C4' energy: -58.283
flat angles P-C4'-P energy: -37.552
tors. eta vs tors. theta energy: -74.303
Dist. restrs. and SS energy: 1.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 422
Temperature: 1.100000
Total energy: -609.593456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.593456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.521192 (E_RNA)
where:
Base-Base interactions energy: -340.740
where: short stacking energy: -188.507
Base-Backbone interact. energy: -0.447
local terms energy: -269.334715
where:
bonds (distance) C4'-P energy: -62.814
bonds (distance) P-C4' energy: -70.828
flat angles C4'-P-C4' energy: -73.859
flat angles P-C4'-P energy: -29.119
tors. eta vs tors. theta energy: -32.716
Dist. restrs. and SS energy: 0.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 422
Temperature: 1.150000
Total energy: -608.028129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.028129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.203557 (E_RNA)
where:
Base-Base interactions energy: -352.759
where: short stacking energy: -171.051
Base-Backbone interact. energy: -2.190
local terms energy: -253.254825
where:
bonds (distance) C4'-P energy: -53.922
bonds (distance) P-C4' energy: -60.406
flat angles C4'-P-C4' energy: -65.294
flat angles P-C4'-P energy: -32.186
tors. eta vs tors. theta energy: -41.447
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 422
Temperature: 1.200000
Total energy: -576.090693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.090693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.372061 (E_RNA)
where:
Base-Base interactions energy: -311.761
where: short stacking energy: -160.625
Base-Backbone interact. energy: -1.570
local terms energy: -263.041602
where:
bonds (distance) C4'-P energy: -60.490
bonds (distance) P-C4' energy: -72.616
flat angles C4'-P-C4' energy: -60.256
flat angles P-C4'-P energy: -41.567
tors. eta vs tors. theta energy: -28.112
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 422
Temperature: 1.250000
Total energy: -472.989671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.989671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.085628 (E_RNA)
where:
Base-Base interactions energy: -274.773
where: short stacking energy: -110.116
Base-Backbone interact. energy: -1.194
local terms energy: -197.118243
where:
bonds (distance) C4'-P energy: -58.499
bonds (distance) P-C4' energy: -62.985
flat angles C4'-P-C4' energy: -58.143
flat angles P-C4'-P energy: -18.008
tors. eta vs tors. theta energy: 0.517
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 422
Temperature: 1.300000
Total energy: -452.109559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.109559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.316738 (E_RNA)
where:
Base-Base interactions energy: -238.245
where: short stacking energy: -127.543
Base-Backbone interact. energy: -1.171
local terms energy: -212.901039
where:
bonds (distance) C4'-P energy: -52.998
bonds (distance) P-C4' energy: -65.480
flat angles C4'-P-C4' energy: -62.209
flat angles P-C4'-P energy: -21.174
tors. eta vs tors. theta energy: -11.040
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -450.773909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.773909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.544266 (E_RNA)
where:
Base-Base interactions energy: -264.604
where: short stacking energy: -140.156
Base-Backbone interact. energy: 1.234
local terms energy: -188.175089
where:
bonds (distance) C4'-P energy: -45.174
bonds (distance) P-C4' energy: -41.729
flat angles C4'-P-C4' energy: -46.912
flat angles P-C4'-P energy: -43.886
tors. eta vs tors. theta energy: -10.474
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -1028.757016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.757016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.040527 (E_RNA)
where:
Base-Base interactions energy: -689.988
where: short stacking energy: -297.892
Base-Backbone interact. energy: -1.967
local terms energy: -337.085620
where:
bonds (distance) C4'-P energy: -80.402
bonds (distance) P-C4' energy: -62.055
flat angles C4'-P-C4' energy: -66.887
flat angles P-C4'-P energy: -40.645
tors. eta vs tors. theta energy: -87.096
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 423
Temperature: 0.950000
Total energy: -982.192997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.192997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.660206 (E_RNA)
where:
Base-Base interactions energy: -629.565
where: short stacking energy: -285.564
Base-Backbone interact. energy: 1.218
local terms energy: -354.312848
where:
bonds (distance) C4'-P energy: -79.903
bonds (distance) P-C4' energy: -71.814
flat angles C4'-P-C4' energy: -71.812
flat angles P-C4'-P energy: -48.127
tors. eta vs tors. theta energy: -82.658
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 423
Temperature: 1.000000
Total energy: -975.159015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.159015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.332768 (E_RNA)
where:
Base-Base interactions energy: -646.685
where: short stacking energy: -281.665
Base-Backbone interact. energy: 0.313
local terms energy: -328.960461
where:
bonds (distance) C4'-P energy: -60.523
bonds (distance) P-C4' energy: -65.248
flat angles C4'-P-C4' energy: -72.705
flat angles P-C4'-P energy: -42.649
tors. eta vs tors. theta energy: -87.836
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 423
Temperature: 1.050000
Total energy: -883.221322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.221322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.332763 (E_RNA)
where:
Base-Base interactions energy: -569.130
where: short stacking energy: -266.783
Base-Backbone interact. energy: -0.834
local terms energy: -313.369544
where:
bonds (distance) C4'-P energy: -61.732
bonds (distance) P-C4' energy: -64.009
flat angles C4'-P-C4' energy: -72.525
flat angles P-C4'-P energy: -42.874
tors. eta vs tors. theta energy: -72.230
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 423
Temperature: 1.100000
Total energy: -652.147313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.147313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.264082 (E_RNA)
where:
Base-Base interactions energy: -374.110
where: short stacking energy: -188.428
Base-Backbone interact. energy: -0.298
local terms energy: -277.855612
where:
bonds (distance) C4'-P energy: -60.669
bonds (distance) P-C4' energy: -67.342
flat angles C4'-P-C4' energy: -57.428
flat angles P-C4'-P energy: -47.763
tors. eta vs tors. theta energy: -44.652
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 423
Temperature: 1.150000
Total energy: -575.757162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.757162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.791189 (E_RNA)
where:
Base-Base interactions energy: -320.737
where: short stacking energy: -165.274
Base-Backbone interact. energy: 1.842
local terms energy: -257.896284
where:
bonds (distance) C4'-P energy: -67.815
bonds (distance) P-C4' energy: -67.191
flat angles C4'-P-C4' energy: -58.507
flat angles P-C4'-P energy: -33.477
tors. eta vs tors. theta energy: -30.907
Dist. restrs. and SS energy: 1.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 423
Temperature: 1.200000
Total energy: -514.695171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.695171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.747109 (E_RNA)
where:
Base-Base interactions energy: -277.818
where: short stacking energy: -136.738
Base-Backbone interact. energy: -1.300
local terms energy: -235.629816
where:
bonds (distance) C4'-P energy: -58.033
bonds (distance) P-C4' energy: -52.010
flat angles C4'-P-C4' energy: -67.257
flat angles P-C4'-P energy: -34.175
tors. eta vs tors. theta energy: -24.155
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 423
Temperature: 1.250000
Total energy: -502.176580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.176580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.150143 (E_RNA)
where:
Base-Base interactions energy: -275.716
where: short stacking energy: -130.882
Base-Backbone interact. energy: -1.742
local terms energy: -225.691239
where:
bonds (distance) C4'-P energy: -53.636
bonds (distance) P-C4' energy: -66.559
flat angles C4'-P-C4' energy: -54.293
flat angles P-C4'-P energy: -41.703
tors. eta vs tors. theta energy: -9.501
Dist. restrs. and SS energy: 0.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 423
Temperature: 1.300000
Total energy: -470.079210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.079210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.549158 (E_RNA)
where:
Base-Base interactions energy: -237.647
where: short stacking energy: -110.921
Base-Backbone interact. energy: 1.102
local terms energy: -234.005095
where:
bonds (distance) C4'-P energy: -62.722
bonds (distance) P-C4' energy: -63.003
flat angles C4'-P-C4' energy: -59.193
flat angles P-C4'-P energy: -34.273
tors. eta vs tors. theta energy: -14.813
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -422.210308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.210308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.815526 (E_RNA)
where:
Base-Base interactions energy: -222.340
where: short stacking energy: -103.508
Base-Backbone interact. energy: -0.912
local terms energy: -199.563351
where:
bonds (distance) C4'-P energy: -59.981
bonds (distance) P-C4' energy: -50.580
flat angles C4'-P-C4' energy: -49.836
flat angles P-C4'-P energy: -40.394
tors. eta vs tors. theta energy: 1.228
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -1019.818924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.818924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.155700 (E_RNA)
where:
Base-Base interactions energy: -657.411
where: short stacking energy: -281.078
Base-Backbone interact. energy: -1.143
local terms energy: -361.601180
where:
bonds (distance) C4'-P energy: -75.216
bonds (distance) P-C4' energy: -80.425
flat angles C4'-P-C4' energy: -74.316
flat angles P-C4'-P energy: -42.899
tors. eta vs tors. theta energy: -88.745
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 424
Temperature: 0.950000
Total energy: -987.798011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.798011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.979534 (E_RNA)
where:
Base-Base interactions energy: -638.332
where: short stacking energy: -289.013
Base-Backbone interact. energy: -0.481
local terms energy: -349.166526
where:
bonds (distance) C4'-P energy: -77.008
bonds (distance) P-C4' energy: -73.953
flat angles C4'-P-C4' energy: -68.613
flat angles P-C4'-P energy: -48.058
tors. eta vs tors. theta energy: -81.534
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 424
Temperature: 1.000000
Total energy: -985.143088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.143088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.560584 (E_RNA)
where:
Base-Base interactions energy: -632.427
where: short stacking energy: -287.749
Base-Backbone interact. energy: -0.226
local terms energy: -352.907633
where:
bonds (distance) C4'-P energy: -71.362
bonds (distance) P-C4' energy: -64.361
flat angles C4'-P-C4' energy: -75.708
flat angles P-C4'-P energy: -52.307
tors. eta vs tors. theta energy: -89.169
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 424
Temperature: 1.050000
Total energy: -841.906272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.906272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.974715 (E_RNA)
where:
Base-Base interactions energy: -526.070
where: short stacking energy: -236.946
Base-Backbone interact. energy: -0.150
local terms energy: -315.754117
where:
bonds (distance) C4'-P energy: -68.197
bonds (distance) P-C4' energy: -64.707
flat angles C4'-P-C4' energy: -68.367
flat angles P-C4'-P energy: -48.885
tors. eta vs tors. theta energy: -65.597
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 424
Temperature: 1.100000
Total energy: -637.563871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.563871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.663201 (E_RNA)
where:
Base-Base interactions energy: -372.920
where: short stacking energy: -185.651
Base-Backbone interact. energy: -1.373
local terms energy: -263.370111
where:
bonds (distance) C4'-P energy: -64.998
bonds (distance) P-C4' energy: -70.484
flat angles C4'-P-C4' energy: -60.646
flat angles P-C4'-P energy: -34.381
tors. eta vs tors. theta energy: -32.862
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 424
Temperature: 1.150000
Total energy: -556.825272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.825272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.209623 (E_RNA)
where:
Base-Base interactions energy: -312.840
where: short stacking energy: -162.537
Base-Backbone interact. energy: -0.003
local terms energy: -244.367163
where:
bonds (distance) C4'-P energy: -60.569
bonds (distance) P-C4' energy: -72.937
flat angles C4'-P-C4' energy: -62.102
flat angles P-C4'-P energy: -22.437
tors. eta vs tors. theta energy: -26.322
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 424
Temperature: 1.200000
Total energy: -513.215378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.215378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.849923 (E_RNA)
where:
Base-Base interactions energy: -294.231
where: short stacking energy: -146.148
Base-Backbone interact. energy: -0.961
local terms energy: -218.657134
where:
bonds (distance) C4'-P energy: -46.077
bonds (distance) P-C4' energy: -53.106
flat angles C4'-P-C4' energy: -59.734
flat angles P-C4'-P energy: -39.831
tors. eta vs tors. theta energy: -19.909
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 424
Temperature: 1.250000
Total energy: -489.519783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.519783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.783394 (E_RNA)
where:
Base-Base interactions energy: -251.155
where: short stacking energy: -121.839
Base-Backbone interact. energy: 2.331
local terms energy: -240.958773
where:
bonds (distance) C4'-P energy: -62.161
bonds (distance) P-C4' energy: -57.338
flat angles C4'-P-C4' energy: -54.089
flat angles P-C4'-P energy: -48.445
tors. eta vs tors. theta energy: -18.925
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 424
Temperature: 1.300000
Total energy: -450.121562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.121562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.770983 (E_RNA)
where:
Base-Base interactions energy: -253.124
where: short stacking energy: -125.824
Base-Backbone interact. energy: 4.857
local terms energy: -202.503341
where:
bonds (distance) C4'-P energy: -60.211
bonds (distance) P-C4' energy: -61.002
flat angles C4'-P-C4' energy: -45.765
flat angles P-C4'-P energy: -24.879
tors. eta vs tors. theta energy: -10.646
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -426.283920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.283920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.726164 (E_RNA)
where:
Base-Base interactions energy: -236.786
where: short stacking energy: -108.264
Base-Backbone interact. energy: 1.804
local terms energy: -191.744008
where:
bonds (distance) C4'-P energy: -64.536
bonds (distance) P-C4' energy: -60.430
flat angles C4'-P-C4' energy: -47.625
flat angles P-C4'-P energy: -24.288
tors. eta vs tors. theta energy: 5.135
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -1047.694769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.694769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.798612 (E_RNA)
where:
Base-Base interactions energy: -676.648
where: short stacking energy: -301.281
Base-Backbone interact. energy: -1.104
local terms energy: -370.046726
where:
bonds (distance) C4'-P energy: -64.370
bonds (distance) P-C4' energy: -81.720
flat angles C4'-P-C4' energy: -74.426
flat angles P-C4'-P energy: -53.901
tors. eta vs tors. theta energy: -95.630
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 425
Temperature: 0.950000
Total energy: -970.737973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.737973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.975678 (E_RNA)
where:
Base-Base interactions energy: -645.685
where: short stacking energy: -271.586
Base-Backbone interact. energy: -0.201
local terms energy: -325.089880
where:
bonds (distance) C4'-P energy: -61.806
bonds (distance) P-C4' energy: -67.925
flat angles C4'-P-C4' energy: -82.726
flat angles P-C4'-P energy: -44.514
tors. eta vs tors. theta energy: -68.119
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 425
Temperature: 1.000000
Total energy: -1013.024382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.024382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.192216 (E_RNA)
where:
Base-Base interactions energy: -663.129
where: short stacking energy: -309.235
Base-Backbone interact. energy: 5.519
local terms energy: -355.582313
where:
bonds (distance) C4'-P energy: -64.809
bonds (distance) P-C4' energy: -71.700
flat angles C4'-P-C4' energy: -76.828
flat angles P-C4'-P energy: -52.400
tors. eta vs tors. theta energy: -89.845
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 425
Temperature: 1.050000
Total energy: -848.464201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.464201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.723032 (E_RNA)
where:
Base-Base interactions energy: -524.163
where: short stacking energy: -243.693
Base-Backbone interact. energy: -0.962
local terms energy: -323.598870
where:
bonds (distance) C4'-P energy: -60.798
bonds (distance) P-C4' energy: -66.163
flat angles C4'-P-C4' energy: -68.481
flat angles P-C4'-P energy: -52.784
tors. eta vs tors. theta energy: -75.372
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 425
Temperature: 1.100000
Total energy: -672.021713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.021713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.175943 (E_RNA)
where:
Base-Base interactions energy: -400.837
where: short stacking energy: -214.440
Base-Backbone interact. energy: 1.683
local terms energy: -273.022423
where:
bonds (distance) C4'-P energy: -66.443
bonds (distance) P-C4' energy: -64.756
flat angles C4'-P-C4' energy: -65.702
flat angles P-C4'-P energy: -34.568
tors. eta vs tors. theta energy: -41.554
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 425
Temperature: 1.150000
Total energy: -604.759078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.759078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.095193 (E_RNA)
where:
Base-Base interactions energy: -350.227
where: short stacking energy: -164.742
Base-Backbone interact. energy: -0.984
local terms energy: -253.883831
where:
bonds (distance) C4'-P energy: -64.304
bonds (distance) P-C4' energy: -63.265
flat angles C4'-P-C4' energy: -65.991
flat angles P-C4'-P energy: -30.267
tors. eta vs tors. theta energy: -30.056
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 425
Temperature: 1.200000
Total energy: -489.294007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.294007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.634428 (E_RNA)
where:
Base-Base interactions energy: -264.482
where: short stacking energy: -140.833
Base-Backbone interact. energy: 5.625
local terms energy: -230.778092
where:
bonds (distance) C4'-P energy: -48.869
bonds (distance) P-C4' energy: -66.675
flat angles C4'-P-C4' energy: -60.857
flat angles P-C4'-P energy: -26.090
tors. eta vs tors. theta energy: -28.287
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 425
Temperature: 1.250000
Total energy: -511.331079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.331079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.452731 (E_RNA)
where:
Base-Base interactions energy: -274.474
where: short stacking energy: -138.387
Base-Backbone interact. energy: 6.656
local terms energy: -243.634712
where:
bonds (distance) C4'-P energy: -62.289
bonds (distance) P-C4' energy: -59.162
flat angles C4'-P-C4' energy: -60.997
flat angles P-C4'-P energy: -34.600
tors. eta vs tors. theta energy: -26.587
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 425
Temperature: 1.300000
Total energy: -458.385776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.385776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.194872 (E_RNA)
where:
Base-Base interactions energy: -240.783
where: short stacking energy: -106.470
Base-Backbone interact. energy: -1.387
local terms energy: -217.025012
where:
bonds (distance) C4'-P energy: -48.970
bonds (distance) P-C4' energy: -64.773
flat angles C4'-P-C4' energy: -60.826
flat angles P-C4'-P energy: -29.461
tors. eta vs tors. theta energy: -12.996
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -442.396761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.396761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.760100 (E_RNA)
where:
Base-Base interactions energy: -253.335
where: short stacking energy: -132.383
Base-Backbone interact. energy: -1.198
local terms energy: -188.227061
where:
bonds (distance) C4'-P energy: -57.638
bonds (distance) P-C4' energy: -55.565
flat angles C4'-P-C4' energy: -45.228
flat angles P-C4'-P energy: -35.271
tors. eta vs tors. theta energy: 5.476
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -1052.967448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.967448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.038037 (E_RNA)
where:
Base-Base interactions energy: -698.263
where: short stacking energy: -318.017
Base-Backbone interact. energy: -1.112
local terms energy: -353.662752
where:
bonds (distance) C4'-P energy: -67.077
bonds (distance) P-C4' energy: -60.756
flat angles C4'-P-C4' energy: -83.697
flat angles P-C4'-P energy: -48.891
tors. eta vs tors. theta energy: -93.242
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 426
Temperature: 0.950000
Total energy: -959.984661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.984661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.216324 (E_RNA)
where:
Base-Base interactions energy: -621.655
where: short stacking energy: -275.709
Base-Backbone interact. energy: -1.849
local terms energy: -336.712003
where:
bonds (distance) C4'-P energy: -56.974
bonds (distance) P-C4' energy: -72.499
flat angles C4'-P-C4' energy: -68.197
flat angles P-C4'-P energy: -53.705
tors. eta vs tors. theta energy: -85.338
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 426
Temperature: 1.000000
Total energy: -992.730625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.730625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.868999 (E_RNA)
where:
Base-Base interactions energy: -644.021
where: short stacking energy: -289.329
Base-Backbone interact. energy: -1.937
local terms energy: -346.911769
where:
bonds (distance) C4'-P energy: -78.213
bonds (distance) P-C4' energy: -71.119
flat angles C4'-P-C4' energy: -72.849
flat angles P-C4'-P energy: -45.998
tors. eta vs tors. theta energy: -78.733
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 426
Temperature: 1.050000
Total energy: -828.830264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.830264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.207603 (E_RNA)
where:
Base-Base interactions energy: -509.158
where: short stacking energy: -231.775
Base-Backbone interact. energy: -1.167
local terms energy: -318.882619
where:
bonds (distance) C4'-P energy: -66.173
bonds (distance) P-C4' energy: -72.641
flat angles C4'-P-C4' energy: -74.606
flat angles P-C4'-P energy: -32.140
tors. eta vs tors. theta energy: -73.322
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 426
Temperature: 1.100000
Total energy: -629.508041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.508041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.884487 (E_RNA)
where:
Base-Base interactions energy: -372.912
where: short stacking energy: -168.551
Base-Backbone interact. energy: 0.323
local terms energy: -257.295464
where:
bonds (distance) C4'-P energy: -75.632
bonds (distance) P-C4' energy: -58.803
flat angles C4'-P-C4' energy: -56.480
flat angles P-C4'-P energy: -30.731
tors. eta vs tors. theta energy: -35.649
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 426
Temperature: 1.150000
Total energy: -590.415802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.415802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.890939 (E_RNA)
where:
Base-Base interactions energy: -344.953
where: short stacking energy: -168.097
Base-Backbone interact. energy: 1.417
local terms energy: -247.354952
where:
bonds (distance) C4'-P energy: -64.154
bonds (distance) P-C4' energy: -53.925
flat angles C4'-P-C4' energy: -64.099
flat angles P-C4'-P energy: -39.191
tors. eta vs tors. theta energy: -25.985
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 426
Temperature: 1.200000
Total energy: -532.867116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.867116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.290803 (E_RNA)
where:
Base-Base interactions energy: -290.709
where: short stacking energy: -142.721
Base-Backbone interact. energy: -1.533
local terms energy: -241.048686
where:
bonds (distance) C4'-P energy: -62.110
bonds (distance) P-C4' energy: -65.551
flat angles C4'-P-C4' energy: -66.162
flat angles P-C4'-P energy: -37.088
tors. eta vs tors. theta energy: -10.138
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 426
Temperature: 1.250000
Total energy: -489.412059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.412059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.829799 (E_RNA)
where:
Base-Base interactions energy: -271.872
where: short stacking energy: -140.464
Base-Backbone interact. energy: -1.863
local terms energy: -216.094519
where:
bonds (distance) C4'-P energy: -58.488
bonds (distance) P-C4' energy: -49.414
flat angles C4'-P-C4' energy: -61.855
flat angles P-C4'-P energy: -25.345
tors. eta vs tors. theta energy: -20.993
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 426
Temperature: 1.300000
Total energy: -445.436684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.436684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.549804 (E_RNA)
where:
Base-Base interactions energy: -241.312
where: short stacking energy: -103.955
Base-Backbone interact. energy: 3.203
local terms energy: -207.440364
where:
bonds (distance) C4'-P energy: -49.741
bonds (distance) P-C4' energy: -58.994
flat angles C4'-P-C4' energy: -64.837
flat angles P-C4'-P energy: -33.703
tors. eta vs tors. theta energy: -0.165
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -439.233432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.233432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.510147 (E_RNA)
where:
Base-Base interactions energy: -225.823
where: short stacking energy: -124.153
Base-Backbone interact. energy: -2.143
local terms energy: -211.543901
where:
bonds (distance) C4'-P energy: -67.967
bonds (distance) P-C4' energy: -53.956
flat angles C4'-P-C4' energy: -54.419
flat angles P-C4'-P energy: -27.353
tors. eta vs tors. theta energy: -7.849
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -1035.380702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.380702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.475603 (E_RNA)
where:
Base-Base interactions energy: -673.225
where: short stacking energy: -314.489
Base-Backbone interact. energy: -0.796
local terms energy: -361.454620
where:
bonds (distance) C4'-P energy: -63.086
bonds (distance) P-C4' energy: -70.827
flat angles C4'-P-C4' energy: -78.055
flat angles P-C4'-P energy: -55.955
tors. eta vs tors. theta energy: -93.531
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 427
Temperature: 0.950000
Total energy: -978.232153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.232153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.852165 (E_RNA)
where:
Base-Base interactions energy: -653.484
where: short stacking energy: -294.436
Base-Backbone interact. energy: -0.901
local terms energy: -324.467017
where:
bonds (distance) C4'-P energy: -68.046
bonds (distance) P-C4' energy: -55.092
flat angles C4'-P-C4' energy: -67.866
flat angles P-C4'-P energy: -47.108
tors. eta vs tors. theta energy: -86.355
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 427
Temperature: 1.000000
Total energy: -1000.257650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.257650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.353587 (E_RNA)
where:
Base-Base interactions energy: -635.005
where: short stacking energy: -285.171
Base-Backbone interact. energy: -1.704
local terms energy: -363.644733
where:
bonds (distance) C4'-P energy: -76.593
bonds (distance) P-C4' energy: -59.737
flat angles C4'-P-C4' energy: -77.474
flat angles P-C4'-P energy: -59.063
tors. eta vs tors. theta energy: -90.778
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 427
Temperature: 1.050000
Total energy: -855.862620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.862620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.075195 (E_RNA)
where:
Base-Base interactions energy: -521.250
where: short stacking energy: -253.489
Base-Backbone interact. energy: -0.092
local terms energy: -334.733358
where:
bonds (distance) C4'-P energy: -67.800
bonds (distance) P-C4' energy: -59.257
flat angles C4'-P-C4' energy: -72.406
flat angles P-C4'-P energy: -49.326
tors. eta vs tors. theta energy: -85.944
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 427
Temperature: 1.100000
Total energy: -683.885789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.885789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.997409 (E_RNA)
where:
Base-Base interactions energy: -412.742
where: short stacking energy: -202.506
Base-Backbone interact. energy: -1.047
local terms energy: -270.207839
where:
bonds (distance) C4'-P energy: -69.405
bonds (distance) P-C4' energy: -65.475
flat angles C4'-P-C4' energy: -55.526
flat angles P-C4'-P energy: -34.120
tors. eta vs tors. theta energy: -45.682
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 427
Temperature: 1.150000
Total energy: -565.735568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.735568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.839027 (E_RNA)
where:
Base-Base interactions energy: -324.475
where: short stacking energy: -145.962
Base-Backbone interact. energy: -1.520
local terms energy: -239.843340
where:
bonds (distance) C4'-P energy: -69.113
bonds (distance) P-C4' energy: -59.897
flat angles C4'-P-C4' energy: -60.939
flat angles P-C4'-P energy: -28.174
tors. eta vs tors. theta energy: -21.720
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 427
Temperature: 1.200000
Total energy: -494.864586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.864586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.285886 (E_RNA)
where:
Base-Base interactions energy: -258.076
where: short stacking energy: -114.759
Base-Backbone interact. energy: -0.696
local terms energy: -236.514049
where:
bonds (distance) C4'-P energy: -61.228
bonds (distance) P-C4' energy: -62.940
flat angles C4'-P-C4' energy: -57.014
flat angles P-C4'-P energy: -47.583
tors. eta vs tors. theta energy: -7.749
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 427
Temperature: 1.250000
Total energy: -467.724143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.724143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.902653 (E_RNA)
where:
Base-Base interactions energy: -250.548
where: short stacking energy: -129.340
Base-Backbone interact. energy: 0.869
local terms energy: -218.223981
where:
bonds (distance) C4'-P energy: -50.074
bonds (distance) P-C4' energy: -63.667
flat angles C4'-P-C4' energy: -55.587
flat angles P-C4'-P energy: -36.599
tors. eta vs tors. theta energy: -12.296
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 427
Temperature: 1.300000
Total energy: -431.416176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.416176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.002581 (E_RNA)
where:
Base-Base interactions energy: -239.467
where: short stacking energy: -119.617
Base-Backbone interact. energy: 0.074
local terms energy: -192.610122
where:
bonds (distance) C4'-P energy: -50.804
bonds (distance) P-C4' energy: -65.500
flat angles C4'-P-C4' energy: -55.453
flat angles P-C4'-P energy: -19.293
tors. eta vs tors. theta energy: -1.560
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -449.358185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.358185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.970001 (E_RNA)
where:
Base-Base interactions energy: -239.886
where: short stacking energy: -108.485
Base-Backbone interact. energy: -1.346
local terms energy: -208.737535
where:
bonds (distance) C4'-P energy: -54.595
bonds (distance) P-C4' energy: -68.533
flat angles C4'-P-C4' energy: -45.220
flat angles P-C4'-P energy: -25.680
tors. eta vs tors. theta energy: -14.709
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -1027.671395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.671395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.707350 (E_RNA)
where:
Base-Base interactions energy: -660.953
where: short stacking energy: -297.199
Base-Backbone interact. energy: -1.372
local terms energy: -365.382310
where:
bonds (distance) C4'-P energy: -73.711
bonds (distance) P-C4' energy: -62.516
flat angles C4'-P-C4' energy: -75.088
flat angles P-C4'-P energy: -55.906
tors. eta vs tors. theta energy: -98.162
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 428
Temperature: 0.950000
Total energy: -981.272324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.272324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.468893 (E_RNA)
where:
Base-Base interactions energy: -638.055
where: short stacking energy: -296.139
Base-Backbone interact. energy: 0.261
local terms energy: -343.675097
where:
bonds (distance) C4'-P energy: -66.468
bonds (distance) P-C4' energy: -69.230
flat angles C4'-P-C4' energy: -70.321
flat angles P-C4'-P energy: -48.267
tors. eta vs tors. theta energy: -89.388
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 428
Temperature: 1.000000
Total energy: -967.082385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.082385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.556778 (E_RNA)
where:
Base-Base interactions energy: -654.430
where: short stacking energy: -291.800
Base-Backbone interact. energy: 1.639
local terms energy: -314.765718
where:
bonds (distance) C4'-P energy: -65.153
bonds (distance) P-C4' energy: -56.375
flat angles C4'-P-C4' energy: -65.676
flat angles P-C4'-P energy: -42.553
tors. eta vs tors. theta energy: -85.009
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 428
Temperature: 1.050000
Total energy: -839.857541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.857541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.137151 (E_RNA)
where:
Base-Base interactions energy: -524.125
where: short stacking energy: -234.133
Base-Backbone interact. energy: -1.390
local terms energy: -314.622301
where:
bonds (distance) C4'-P energy: -61.665
bonds (distance) P-C4' energy: -63.295
flat angles C4'-P-C4' energy: -69.424
flat angles P-C4'-P energy: -43.728
tors. eta vs tors. theta energy: -76.510
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 428
Temperature: 1.100000
Total energy: -634.441217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.441217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.991122 (E_RNA)
where:
Base-Base interactions energy: -363.264
where: short stacking energy: -196.846
Base-Backbone interact. energy: -0.605
local terms energy: -271.121809
where:
bonds (distance) C4'-P energy: -63.465
bonds (distance) P-C4' energy: -73.110
flat angles C4'-P-C4' energy: -58.122
flat angles P-C4'-P energy: -39.235
tors. eta vs tors. theta energy: -37.190
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 428
Temperature: 1.150000
Total energy: -598.848797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.848797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.016018 (E_RNA)
where:
Base-Base interactions energy: -335.397
where: short stacking energy: -173.270
Base-Backbone interact. energy: -1.339
local terms energy: -262.280486
where:
bonds (distance) C4'-P energy: -67.645
bonds (distance) P-C4' energy: -53.608
flat angles C4'-P-C4' energy: -62.634
flat angles P-C4'-P energy: -43.678
tors. eta vs tors. theta energy: -34.716
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 428
Temperature: 1.200000
Total energy: -534.448312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.448312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.754518 (E_RNA)
where:
Base-Base interactions energy: -299.224
where: short stacking energy: -149.318
Base-Backbone interact. energy: -0.576
local terms energy: -234.954265
where:
bonds (distance) C4'-P energy: -51.584
bonds (distance) P-C4' energy: -55.344
flat angles C4'-P-C4' energy: -62.264
flat angles P-C4'-P energy: -35.788
tors. eta vs tors. theta energy: -29.974
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 428
Temperature: 1.250000
Total energy: -492.217717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.217717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.461454 (E_RNA)
where:
Base-Base interactions energy: -270.022
where: short stacking energy: -119.227
Base-Backbone interact. energy: -1.632
local terms energy: -220.808161
where:
bonds (distance) C4'-P energy: -48.666
bonds (distance) P-C4' energy: -50.718
flat angles C4'-P-C4' energy: -55.526
flat angles P-C4'-P energy: -46.666
tors. eta vs tors. theta energy: -19.232
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 428
Temperature: 1.300000
Total energy: -443.334169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.334169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.668071 (E_RNA)
where:
Base-Base interactions energy: -234.418
where: short stacking energy: -99.985
Base-Backbone interact. energy: 3.370
local terms energy: -213.619802
where:
bonds (distance) C4'-P energy: -65.422
bonds (distance) P-C4' energy: -57.933
flat angles C4'-P-C4' energy: -62.606
flat angles P-C4'-P energy: -32.067
tors. eta vs tors. theta energy: 4.408
Dist. restrs. and SS energy: 1.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -430.394374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.394374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.568092 (E_RNA)
where:
Base-Base interactions energy: -243.352
where: short stacking energy: -116.065
Base-Backbone interact. energy: 1.218
local terms energy: -188.433637
where:
bonds (distance) C4'-P energy: -50.889
bonds (distance) P-C4' energy: -59.287
flat angles C4'-P-C4' energy: -40.402
flat angles P-C4'-P energy: -27.834
tors. eta vs tors. theta energy: -10.021
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -1050.554247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.554247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.013750 (E_RNA)
where:
Base-Base interactions energy: -694.449
where: short stacking energy: -317.718
Base-Backbone interact. energy: -3.168
local terms energy: -353.397124
where:
bonds (distance) C4'-P energy: -67.212
bonds (distance) P-C4' energy: -77.122
flat angles C4'-P-C4' energy: -68.501
flat angles P-C4'-P energy: -44.620
tors. eta vs tors. theta energy: -95.943
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 429
Temperature: 0.950000
Total energy: -1002.516355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.516355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.940712 (E_RNA)
where:
Base-Base interactions energy: -646.882
where: short stacking energy: -291.492
Base-Backbone interact. energy: -1.042
local terms energy: -355.016381
where:
bonds (distance) C4'-P energy: -76.000
bonds (distance) P-C4' energy: -70.573
flat angles C4'-P-C4' energy: -75.582
flat angles P-C4'-P energy: -47.814
tors. eta vs tors. theta energy: -85.049
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 429
Temperature: 1.000000
Total energy: -1002.974454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.974454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.104564 (E_RNA)
where:
Base-Base interactions energy: -658.406
where: short stacking energy: -283.172
Base-Backbone interact. energy: -0.833
local terms energy: -343.865419
where:
bonds (distance) C4'-P energy: -71.086
bonds (distance) P-C4' energy: -68.333
flat angles C4'-P-C4' energy: -76.970
flat angles P-C4'-P energy: -47.349
tors. eta vs tors. theta energy: -80.127
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 429
Temperature: 1.050000
Total energy: -808.539260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.539260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.653518 (E_RNA)
where:
Base-Base interactions energy: -497.224
where: short stacking energy: -243.548
Base-Backbone interact. energy: 1.732
local terms energy: -313.162117
where:
bonds (distance) C4'-P energy: -64.982
bonds (distance) P-C4' energy: -66.032
flat angles C4'-P-C4' energy: -67.936
flat angles P-C4'-P energy: -42.746
tors. eta vs tors. theta energy: -71.466
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 429
Temperature: 1.100000
Total energy: -597.352317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.352317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.493085 (E_RNA)
where:
Base-Base interactions energy: -343.487
where: short stacking energy: -165.265
Base-Backbone interact. energy: 2.371
local terms energy: -256.377894
where:
bonds (distance) C4'-P energy: -64.942
bonds (distance) P-C4' energy: -70.933
flat angles C4'-P-C4' energy: -64.002
flat angles P-C4'-P energy: -26.597
tors. eta vs tors. theta energy: -29.903
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 429
Temperature: 1.150000
Total energy: -621.109564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.109564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.316753 (E_RNA)
where:
Base-Base interactions energy: -366.686
where: short stacking energy: -164.268
Base-Backbone interact. energy: -0.820
local terms energy: -253.811427
where:
bonds (distance) C4'-P energy: -67.022
bonds (distance) P-C4' energy: -68.930
flat angles C4'-P-C4' energy: -68.691
flat angles P-C4'-P energy: -24.595
tors. eta vs tors. theta energy: -24.575
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 429
Temperature: 1.200000
Total energy: -507.133607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.133607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.853113 (E_RNA)
where:
Base-Base interactions energy: -279.292
where: short stacking energy: -130.711
Base-Backbone interact. energy: -0.927
local terms energy: -227.633949
where:
bonds (distance) C4'-P energy: -57.859
bonds (distance) P-C4' energy: -65.031
flat angles C4'-P-C4' energy: -56.053
flat angles P-C4'-P energy: -47.367
tors. eta vs tors. theta energy: -1.324
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 429
Temperature: 1.250000
Total energy: -452.319709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.319709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.721177 (E_RNA)
where:
Base-Base interactions energy: -236.407
where: short stacking energy: -108.207
Base-Backbone interact. energy: -0.069
local terms energy: -216.244384
where:
bonds (distance) C4'-P energy: -61.895
bonds (distance) P-C4' energy: -59.342
flat angles C4'-P-C4' energy: -51.488
flat angles P-C4'-P energy: -34.382
tors. eta vs tors. theta energy: -9.137
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 429
Temperature: 1.300000
Total energy: -438.545421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.545421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.881631 (E_RNA)
where:
Base-Base interactions energy: -207.285
where: short stacking energy: -101.654
Base-Backbone interact. energy: 0.376
local terms energy: -231.973060
where:
bonds (distance) C4'-P energy: -49.869
bonds (distance) P-C4' energy: -64.030
flat angles C4'-P-C4' energy: -61.531
flat angles P-C4'-P energy: -43.584
tors. eta vs tors. theta energy: -12.959
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -438.478146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.478146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.810853 (E_RNA)
where:
Base-Base interactions energy: -227.283
where: short stacking energy: -102.142
Base-Backbone interact. energy: 2.523
local terms energy: -214.051435
where:
bonds (distance) C4'-P energy: -55.463
bonds (distance) P-C4' energy: -57.277
flat angles C4'-P-C4' energy: -62.071
flat angles P-C4'-P energy: -26.472
tors. eta vs tors. theta energy: -12.768
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -1054.247678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.247678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.452422 (E_RNA)
where:
Base-Base interactions energy: -697.196
where: short stacking energy: -308.021
Base-Backbone interact. energy: -0.774
local terms energy: -356.481944
where:
bonds (distance) C4'-P energy: -73.741
bonds (distance) P-C4' energy: -70.364
flat angles C4'-P-C4' energy: -64.751
flat angles P-C4'-P energy: -55.538
tors. eta vs tors. theta energy: -92.088
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 430
Temperature: 0.950000
Total energy: -1009.882104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.882104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.098927 (E_RNA)
where:
Base-Base interactions energy: -651.471
where: short stacking energy: -300.594
Base-Backbone interact. energy: -1.573
local terms energy: -357.055362
where:
bonds (distance) C4'-P energy: -77.528
bonds (distance) P-C4' energy: -62.577
flat angles C4'-P-C4' energy: -74.371
flat angles P-C4'-P energy: -51.336
tors. eta vs tors. theta energy: -91.243
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 430
Temperature: 1.000000
Total energy: -958.241883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.241883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.428014 (E_RNA)
where:
Base-Base interactions energy: -623.006
where: short stacking energy: -282.588
Base-Backbone interact. energy: -1.187
local terms energy: -334.234915
where:
bonds (distance) C4'-P energy: -64.868
bonds (distance) P-C4' energy: -71.968
flat angles C4'-P-C4' energy: -70.238
flat angles P-C4'-P energy: -42.251
tors. eta vs tors. theta energy: -84.910
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 430
Temperature: 1.050000
Total energy: -836.114676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.114676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.513806 (E_RNA)
where:
Base-Base interactions energy: -530.416
where: short stacking energy: -239.246
Base-Backbone interact. energy: 0.871
local terms energy: -306.969256
where:
bonds (distance) C4'-P energy: -64.558
bonds (distance) P-C4' energy: -67.449
flat angles C4'-P-C4' energy: -64.227
flat angles P-C4'-P energy: -39.038
tors. eta vs tors. theta energy: -71.697
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 430
Temperature: 1.100000
Total energy: -664.966748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.966748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.042455 (E_RNA)
where:
Base-Base interactions energy: -394.238
where: short stacking energy: -176.759
Base-Backbone interact. energy: -3.293
local terms energy: -267.511152
where:
bonds (distance) C4'-P energy: -69.741
bonds (distance) P-C4' energy: -55.912
flat angles C4'-P-C4' energy: -60.413
flat angles P-C4'-P energy: -41.725
tors. eta vs tors. theta energy: -39.721
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 430
Temperature: 1.150000
Total energy: -570.575356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.575356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.519556 (E_RNA)
where:
Base-Base interactions energy: -310.172
where: short stacking energy: -157.990
Base-Backbone interact. energy: 0.321
local terms energy: -261.668495
where:
bonds (distance) C4'-P energy: -54.323
bonds (distance) P-C4' energy: -73.151
flat angles C4'-P-C4' energy: -69.734
flat angles P-C4'-P energy: -37.051
tors. eta vs tors. theta energy: -27.410
Dist. restrs. and SS energy: 0.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 430
Temperature: 1.200000
Total energy: -519.606107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.606107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.055501 (E_RNA)
where:
Base-Base interactions energy: -290.131
where: short stacking energy: -154.129
Base-Backbone interact. energy: 0.887
local terms energy: -230.811907
where:
bonds (distance) C4'-P energy: -58.544
bonds (distance) P-C4' energy: -68.653
flat angles C4'-P-C4' energy: -53.152
flat angles P-C4'-P energy: -28.459
tors. eta vs tors. theta energy: -22.004
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 430
Temperature: 1.250000
Total energy: -456.322548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.322548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.626291 (E_RNA)
where:
Base-Base interactions energy: -226.361
where: short stacking energy: -119.983
Base-Backbone interact. energy: 0.696
local terms energy: -230.962078
where:
bonds (distance) C4'-P energy: -74.133
bonds (distance) P-C4' energy: -65.471
flat angles C4'-P-C4' energy: -60.051
flat angles P-C4'-P energy: -30.645
tors. eta vs tors. theta energy: -0.663
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 430
Temperature: 1.300000
Total energy: -472.262700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.262700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.372899 (E_RNA)
where:
Base-Base interactions energy: -242.776
where: short stacking energy: -126.324
Base-Backbone interact. energy: 0.641
local terms energy: -230.238152
where:
bonds (distance) C4'-P energy: -50.233
bonds (distance) P-C4' energy: -69.510
flat angles C4'-P-C4' energy: -51.246
flat angles P-C4'-P energy: -42.445
tors. eta vs tors. theta energy: -16.805
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -403.647483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.647483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.160475 (E_RNA)
where:
Base-Base interactions energy: -217.062
where: short stacking energy: -105.700
Base-Backbone interact. energy: 6.580
local terms energy: -193.679159
where:
bonds (distance) C4'-P energy: -60.173
bonds (distance) P-C4' energy: -53.328
flat angles C4'-P-C4' energy: -50.180
flat angles P-C4'-P energy: -29.527
tors. eta vs tors. theta energy: -0.471
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -1045.931943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.931943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.354206 (E_RNA)
where:
Base-Base interactions energy: -715.037
where: short stacking energy: -332.030
Base-Backbone interact. energy: 3.147
local terms energy: -334.464878
where:
bonds (distance) C4'-P energy: -66.079
bonds (distance) P-C4' energy: -54.155
flat angles C4'-P-C4' energy: -73.033
flat angles P-C4'-P energy: -45.166
tors. eta vs tors. theta energy: -96.033
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 431
Temperature: 0.950000
Total energy: -1033.701733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.701733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.090553 (E_RNA)
where:
Base-Base interactions energy: -687.460
where: short stacking energy: -299.718
Base-Backbone interact. energy: -2.368
local terms energy: -344.262589
where:
bonds (distance) C4'-P energy: -73.844
bonds (distance) P-C4' energy: -69.128
flat angles C4'-P-C4' energy: -69.371
flat angles P-C4'-P energy: -44.801
tors. eta vs tors. theta energy: -87.119
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 431
Temperature: 1.000000
Total energy: -898.604029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.604029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.763468 (E_RNA)
where:
Base-Base interactions energy: -566.064
where: short stacking energy: -263.954
Base-Backbone interact. energy: -1.704
local terms energy: -331.995012
where:
bonds (distance) C4'-P energy: -67.017
bonds (distance) P-C4' energy: -71.123
flat angles C4'-P-C4' energy: -69.019
flat angles P-C4'-P energy: -42.686
tors. eta vs tors. theta energy: -82.150
Dist. restrs. and SS energy: 1.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 431
Temperature: 1.050000
Total energy: -867.500062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.500062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.616290 (E_RNA)
where:
Base-Base interactions energy: -556.876
where: short stacking energy: -259.795
Base-Backbone interact. energy: -0.621
local terms energy: -310.118852
where:
bonds (distance) C4'-P energy: -60.122
bonds (distance) P-C4' energy: -61.588
flat angles C4'-P-C4' energy: -68.015
flat angles P-C4'-P energy: -44.342
tors. eta vs tors. theta energy: -76.052
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 431
Temperature: 1.100000
Total energy: -667.443689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.443689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.822049 (E_RNA)
where:
Base-Base interactions energy: -392.484
where: short stacking energy: -214.218
Base-Backbone interact. energy: -2.491
local terms energy: -272.846796
where:
bonds (distance) C4'-P energy: -52.668
bonds (distance) P-C4' energy: -59.498
flat angles C4'-P-C4' energy: -67.325
flat angles P-C4'-P energy: -47.232
tors. eta vs tors. theta energy: -46.124
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 431
Temperature: 1.150000
Total energy: -606.913425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.913425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.102204 (E_RNA)
where:
Base-Base interactions energy: -344.852
where: short stacking energy: -166.661
Base-Backbone interact. energy: -1.354
local terms energy: -260.895952
where:
bonds (distance) C4'-P energy: -61.725
bonds (distance) P-C4' energy: -68.136
flat angles C4'-P-C4' energy: -67.601
flat angles P-C4'-P energy: -29.882
tors. eta vs tors. theta energy: -33.552
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 431
Temperature: 1.200000
Total energy: -561.232783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.232783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.566757 (E_RNA)
where:
Base-Base interactions energy: -328.143
where: short stacking energy: -170.700
Base-Backbone interact. energy: -0.727
local terms energy: -232.696311
where:
bonds (distance) C4'-P energy: -65.687
bonds (distance) P-C4' energy: -54.557
flat angles C4'-P-C4' energy: -57.430
flat angles P-C4'-P energy: -26.441
tors. eta vs tors. theta energy: -28.582
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 431
Temperature: 1.250000
Total energy: -496.151899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.151899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.358921 (E_RNA)
where:
Base-Base interactions energy: -270.869
where: short stacking energy: -142.754
Base-Backbone interact. energy: -0.424
local terms energy: -225.065349
where:
bonds (distance) C4'-P energy: -59.973
bonds (distance) P-C4' energy: -63.260
flat angles C4'-P-C4' energy: -52.181
flat angles P-C4'-P energy: -23.119
tors. eta vs tors. theta energy: -26.532
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 431
Temperature: 1.300000
Total energy: -452.233983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.233983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.448786 (E_RNA)
where:
Base-Base interactions energy: -239.133
where: short stacking energy: -116.502
Base-Backbone interact. energy: -2.209
local terms energy: -211.106784
where:
bonds (distance) C4'-P energy: -59.133
bonds (distance) P-C4' energy: -59.674
flat angles C4'-P-C4' energy: -51.680
flat angles P-C4'-P energy: -28.502
tors. eta vs tors. theta energy: -12.118
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -417.406669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.406669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.685539 (E_RNA)
where:
Base-Base interactions energy: -214.478
where: short stacking energy: -103.728
Base-Backbone interact. energy: -2.519
local terms energy: -200.688305
where:
bonds (distance) C4'-P energy: -51.516
bonds (distance) P-C4' energy: -60.625
flat angles C4'-P-C4' energy: -52.352
flat angles P-C4'-P energy: -35.893
tors. eta vs tors. theta energy: -0.302
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -1028.388566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.388566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.468703 (E_RNA)
where:
Base-Base interactions energy: -681.342
where: short stacking energy: -289.316
Base-Backbone interact. energy: -1.123
local terms energy: -346.004075
where:
bonds (distance) C4'-P energy: -62.804
bonds (distance) P-C4' energy: -71.889
flat angles C4'-P-C4' energy: -75.368
flat angles P-C4'-P energy: -57.306
tors. eta vs tors. theta energy: -78.637
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 432
Temperature: 0.950000
Total energy: -1010.922563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.922563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.123404 (E_RNA)
where:
Base-Base interactions energy: -664.574
where: short stacking energy: -306.681
Base-Backbone interact. energy: 1.433
local terms energy: -347.981574
where:
bonds (distance) C4'-P energy: -59.298
bonds (distance) P-C4' energy: -64.018
flat angles C4'-P-C4' energy: -75.425
flat angles P-C4'-P energy: -51.243
tors. eta vs tors. theta energy: -97.997
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 432
Temperature: 1.000000
Total energy: -894.551060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.551060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.078872 (E_RNA)
where:
Base-Base interactions energy: -563.924
where: short stacking energy: -262.496
Base-Backbone interact. energy: -0.625
local terms energy: -331.529111
where:
bonds (distance) C4'-P energy: -64.866
bonds (distance) P-C4' energy: -63.502
flat angles C4'-P-C4' energy: -77.356
flat angles P-C4'-P energy: -49.394
tors. eta vs tors. theta energy: -76.411
Dist. restrs. and SS energy: 1.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 432
Temperature: 1.050000
Total energy: -845.065331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.065331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.163856 (E_RNA)
where:
Base-Base interactions energy: -542.461
where: short stacking energy: -253.910
Base-Backbone interact. energy: 0.493
local terms energy: -303.195951
where:
bonds (distance) C4'-P energy: -57.516
bonds (distance) P-C4' energy: -61.169
flat angles C4'-P-C4' energy: -71.285
flat angles P-C4'-P energy: -36.635
tors. eta vs tors. theta energy: -76.591
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 432
Temperature: 1.100000
Total energy: -658.162267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.162267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.329474 (E_RNA)
where:
Base-Base interactions energy: -367.084
where: short stacking energy: -188.446
Base-Backbone interact. energy: 2.259
local terms energy: -293.503873
where:
bonds (distance) C4'-P energy: -63.731
bonds (distance) P-C4' energy: -72.214
flat angles C4'-P-C4' energy: -63.737
flat angles P-C4'-P energy: -43.779
tors. eta vs tors. theta energy: -50.044
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 432
Temperature: 1.150000
Total energy: -578.098449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.098449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.207651 (E_RNA)
where:
Base-Base interactions energy: -306.188
where: short stacking energy: -164.467
Base-Backbone interact. energy: -1.085
local terms energy: -270.934357
where:
bonds (distance) C4'-P energy: -65.411
bonds (distance) P-C4' energy: -62.415
flat angles C4'-P-C4' energy: -66.646
flat angles P-C4'-P energy: -40.569
tors. eta vs tors. theta energy: -35.893
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 432
Temperature: 1.200000
Total energy: -546.875475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.875475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.488982 (E_RNA)
where:
Base-Base interactions energy: -319.338
where: short stacking energy: -139.880
Base-Backbone interact. energy: -2.474
local terms energy: -225.677579
where:
bonds (distance) C4'-P energy: -52.738
bonds (distance) P-C4' energy: -64.828
flat angles C4'-P-C4' energy: -59.667
flat angles P-C4'-P energy: -37.931
tors. eta vs tors. theta energy: -10.514
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 432
Temperature: 1.250000
Total energy: -476.614970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.614970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.152613 (E_RNA)
where:
Base-Base interactions energy: -270.506
where: short stacking energy: -108.810
Base-Backbone interact. energy: 2.403
local terms energy: -209.049774
where:
bonds (distance) C4'-P energy: -60.567
bonds (distance) P-C4' energy: -56.921
flat angles C4'-P-C4' energy: -48.422
flat angles P-C4'-P energy: -42.888
tors. eta vs tors. theta energy: -0.251
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 432
Temperature: 1.300000
Total energy: -442.332742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.332742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.792698 (E_RNA)
where:
Base-Base interactions energy: -237.099
where: short stacking energy: -111.757
Base-Backbone interact. energy: -2.761
local terms energy: -202.932391
where:
bonds (distance) C4'-P energy: -61.476
bonds (distance) P-C4' energy: -61.927
flat angles C4'-P-C4' energy: -55.207
flat angles P-C4'-P energy: -19.074
tors. eta vs tors. theta energy: -5.248
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -447.373963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.373963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.485089 (E_RNA)
where:
Base-Base interactions energy: -210.321
where: short stacking energy: -115.884
Base-Backbone interact. energy: -0.658
local terms energy: -237.505807
where:
bonds (distance) C4'-P energy: -59.951
bonds (distance) P-C4' energy: -69.831
flat angles C4'-P-C4' energy: -62.572
flat angles P-C4'-P energy: -26.835
tors. eta vs tors. theta energy: -18.317
Dist. restrs. and SS energy: 1.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -1027.611110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.611110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.912689 (E_RNA)
where:
Base-Base interactions energy: -674.773
where: short stacking energy: -284.970
Base-Backbone interact. energy: -2.013
local terms energy: -351.126837
where:
bonds (distance) C4'-P energy: -65.782
bonds (distance) P-C4' energy: -77.178
flat angles C4'-P-C4' energy: -69.022
flat angles P-C4'-P energy: -48.712
tors. eta vs tors. theta energy: -90.432
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 433
Temperature: 0.950000
Total energy: -1028.072013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.072013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.479917 (E_RNA)
where:
Base-Base interactions energy: -676.673
where: short stacking energy: -301.845
Base-Backbone interact. energy: -1.461
local terms energy: -350.346478
where:
bonds (distance) C4'-P energy: -67.283
bonds (distance) P-C4' energy: -66.275
flat angles C4'-P-C4' energy: -72.542
flat angles P-C4'-P energy: -57.436
tors. eta vs tors. theta energy: -86.811
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 433
Temperature: 1.000000
Total energy: -908.994708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.994708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.032404 (E_RNA)
where:
Base-Base interactions energy: -594.790
where: short stacking energy: -274.709
Base-Backbone interact. energy: -0.668
local terms energy: -313.574100
where:
bonds (distance) C4'-P energy: -54.689
bonds (distance) P-C4' energy: -63.667
flat angles C4'-P-C4' energy: -70.714
flat angles P-C4'-P energy: -32.954
tors. eta vs tors. theta energy: -91.552
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 433
Temperature: 1.050000
Total energy: -828.495971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.495971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.715947 (E_RNA)
where:
Base-Base interactions energy: -492.434
where: short stacking energy: -230.712
Base-Backbone interact. energy: -1.206
local terms energy: -335.075620
where:
bonds (distance) C4'-P energy: -56.173
bonds (distance) P-C4' energy: -75.792
flat angles C4'-P-C4' energy: -72.040
flat angles P-C4'-P energy: -62.550
tors. eta vs tors. theta energy: -68.520
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 433
Temperature: 1.100000
Total energy: -696.746606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.746606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.837304 (E_RNA)
where:
Base-Base interactions energy: -399.137
where: short stacking energy: -210.631
Base-Backbone interact. energy: -1.494
local terms energy: -296.206032
where:
bonds (distance) C4'-P energy: -59.815
bonds (distance) P-C4' energy: -62.692
flat angles C4'-P-C4' energy: -66.839
flat angles P-C4'-P energy: -44.642
tors. eta vs tors. theta energy: -62.218
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 433
Temperature: 1.150000
Total energy: -587.238936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.238936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.743690 (E_RNA)
where:
Base-Base interactions energy: -298.973
where: short stacking energy: -158.405
Base-Backbone interact. energy: -1.398
local terms energy: -287.372604
where:
bonds (distance) C4'-P energy: -62.270
bonds (distance) P-C4' energy: -68.427
flat angles C4'-P-C4' energy: -60.875
flat angles P-C4'-P energy: -50.048
tors. eta vs tors. theta energy: -45.753
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 433
Temperature: 1.200000
Total energy: -591.470435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.470435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.263779 (E_RNA)
where:
Base-Base interactions energy: -328.446
where: short stacking energy: -175.876
Base-Backbone interact. energy: 3.462
local terms energy: -267.279678
where:
bonds (distance) C4'-P energy: -49.044
bonds (distance) P-C4' energy: -58.885
flat angles C4'-P-C4' energy: -68.208
flat angles P-C4'-P energy: -48.277
tors. eta vs tors. theta energy: -42.866
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 433
Temperature: 1.250000
Total energy: -459.956450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.956450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.111786 (E_RNA)
where:
Base-Base interactions energy: -259.708
where: short stacking energy: -108.106
Base-Backbone interact. energy: 0.733
local terms energy: -201.137518
where:
bonds (distance) C4'-P energy: -62.715
bonds (distance) P-C4' energy: -54.663
flat angles C4'-P-C4' energy: -66.252
flat angles P-C4'-P energy: -17.006
tors. eta vs tors. theta energy: -0.501
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 433
Temperature: 1.300000
Total energy: -445.124534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.124534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.212205 (E_RNA)
where:
Base-Base interactions energy: -224.134
where: short stacking energy: -113.904
Base-Backbone interact. energy: 2.843
local terms energy: -223.921625
where:
bonds (distance) C4'-P energy: -61.250
bonds (distance) P-C4' energy: -64.408
flat angles C4'-P-C4' energy: -47.755
flat angles P-C4'-P energy: -37.520
tors. eta vs tors. theta energy: -12.989
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -433.483801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.483801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.934450 (E_RNA)
where:
Base-Base interactions energy: -234.020
where: short stacking energy: -115.846
Base-Backbone interact. energy: -0.617
local terms energy: -199.297208
where:
bonds (distance) C4'-P energy: -51.604
bonds (distance) P-C4' energy: -43.571
flat angles C4'-P-C4' energy: -53.106
flat angles P-C4'-P energy: -42.823
tors. eta vs tors. theta energy: -8.193
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -1052.297138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.297138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.583927 (E_RNA)
where:
Base-Base interactions energy: -706.034
where: short stacking energy: -306.069
Base-Backbone interact. energy: -3.730
local terms energy: -342.820433
where:
bonds (distance) C4'-P energy: -69.236
bonds (distance) P-C4' energy: -68.910
flat angles C4'-P-C4' energy: -65.713
flat angles P-C4'-P energy: -49.606
tors. eta vs tors. theta energy: -89.356
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 434
Temperature: 0.950000
Total energy: -1020.773269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.773269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.884371 (E_RNA)
where:
Base-Base interactions energy: -681.644
where: short stacking energy: -308.330
Base-Backbone interact. energy: -0.397
local terms energy: -338.842478
where:
bonds (distance) C4'-P energy: -67.753
bonds (distance) P-C4' energy: -65.859
flat angles C4'-P-C4' energy: -68.814
flat angles P-C4'-P energy: -36.700
tors. eta vs tors. theta energy: -99.717
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 434
Temperature: 1.000000
Total energy: -928.708876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.708876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.952717 (E_RNA)
where:
Base-Base interactions energy: -596.456
where: short stacking energy: -273.920
Base-Backbone interact. energy: -0.103
local terms energy: -332.393364
where:
bonds (distance) C4'-P energy: -60.832
bonds (distance) P-C4' energy: -64.509
flat angles C4'-P-C4' energy: -71.607
flat angles P-C4'-P energy: -45.381
tors. eta vs tors. theta energy: -90.064
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 434
Temperature: 1.050000
Total energy: -845.029854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.029854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.276097 (E_RNA)
where:
Base-Base interactions energy: -533.364
where: short stacking energy: -243.544
Base-Backbone interact. energy: 0.097
local terms energy: -312.008595
where:
bonds (distance) C4'-P energy: -54.309
bonds (distance) P-C4' energy: -72.296
flat angles C4'-P-C4' energy: -62.585
flat angles P-C4'-P energy: -52.859
tors. eta vs tors. theta energy: -69.959
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 434
Temperature: 1.100000
Total energy: -678.926078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.926078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.187842 (E_RNA)
where:
Base-Base interactions energy: -380.010
where: short stacking energy: -188.939
Base-Backbone interact. energy: -2.443
local terms energy: -296.734265
where:
bonds (distance) C4'-P energy: -55.511
bonds (distance) P-C4' energy: -74.896
flat angles C4'-P-C4' energy: -70.271
flat angles P-C4'-P energy: -55.183
tors. eta vs tors. theta energy: -40.873
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 434
Temperature: 1.150000
Total energy: -582.086325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.086325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.314469 (E_RNA)
where:
Base-Base interactions energy: -342.266
where: short stacking energy: -183.249
Base-Backbone interact. energy: 2.318
local terms energy: -242.366709
where:
bonds (distance) C4'-P energy: -56.424
bonds (distance) P-C4' energy: -49.002
flat angles C4'-P-C4' energy: -64.688
flat angles P-C4'-P energy: -35.754
tors. eta vs tors. theta energy: -36.499
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 434
Temperature: 1.200000
Total energy: -522.806871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.806871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.624955 (E_RNA)
where:
Base-Base interactions energy: -291.649
where: short stacking energy: -139.086
Base-Backbone interact. energy: 0.615
local terms energy: -232.590558
where:
bonds (distance) C4'-P energy: -53.118
bonds (distance) P-C4' energy: -59.042
flat angles C4'-P-C4' energy: -54.854
flat angles P-C4'-P energy: -32.929
tors. eta vs tors. theta energy: -32.647
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 434
Temperature: 1.250000
Total energy: -569.168998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.168998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.003965 (E_RNA)
where:
Base-Base interactions energy: -353.307
where: short stacking energy: -146.622
Base-Backbone interact. energy: 1.547
local terms energy: -218.243965
where:
bonds (distance) C4'-P energy: -63.164
bonds (distance) P-C4' energy: -47.834
flat angles C4'-P-C4' energy: -50.178
flat angles P-C4'-P energy: -34.114
tors. eta vs tors. theta energy: -22.954
Dist. restrs. and SS energy: 0.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 434
Temperature: 1.300000
Total energy: -449.862558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.862558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.996006 (E_RNA)
where:
Base-Base interactions energy: -237.679
where: short stacking energy: -109.315
Base-Backbone interact. energy: -0.234
local terms energy: -212.082617
where:
bonds (distance) C4'-P energy: -60.172
bonds (distance) P-C4' energy: -64.342
flat angles C4'-P-C4' energy: -55.249
flat angles P-C4'-P energy: -28.370
tors. eta vs tors. theta energy: -3.950
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -423.252474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.252474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.797205 (E_RNA)
where:
Base-Base interactions energy: -225.716
where: short stacking energy: -119.976
Base-Backbone interact. energy: -0.042
local terms energy: -198.038965
where:
bonds (distance) C4'-P energy: -50.490
bonds (distance) P-C4' energy: -60.251
flat angles C4'-P-C4' energy: -58.154
flat angles P-C4'-P energy: -24.685
tors. eta vs tors. theta energy: -4.459
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -1075.720123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.720123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.002004 (E_RNA)
where:
Base-Base interactions energy: -722.083
where: short stacking energy: -320.530
Base-Backbone interact. energy: -1.232
local terms energy: -352.686252
where:
bonds (distance) C4'-P energy: -63.916
bonds (distance) P-C4' energy: -67.953
flat angles C4'-P-C4' energy: -78.158
flat angles P-C4'-P energy: -43.102
tors. eta vs tors. theta energy: -99.557
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 435
Temperature: 0.950000
Total energy: -1025.815687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.815687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.949257 (E_RNA)
where:
Base-Base interactions energy: -671.794
where: short stacking energy: -307.107
Base-Backbone interact. energy: -1.908
local terms energy: -352.247116
where:
bonds (distance) C4'-P energy: -66.731
bonds (distance) P-C4' energy: -67.372
flat angles C4'-P-C4' energy: -70.477
flat angles P-C4'-P energy: -48.771
tors. eta vs tors. theta energy: -98.896
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 435
Temperature: 1.000000
Total energy: -962.646576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.646576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.897640 (E_RNA)
where:
Base-Base interactions energy: -619.311
where: short stacking energy: -288.890
Base-Backbone interact. energy: -0.354
local terms energy: -343.232095
where:
bonds (distance) C4'-P energy: -67.687
bonds (distance) P-C4' energy: -66.584
flat angles C4'-P-C4' energy: -77.696
flat angles P-C4'-P energy: -40.621
tors. eta vs tors. theta energy: -90.644
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 435
Temperature: 1.050000
Total energy: -803.927612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.927612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.939151 (E_RNA)
where:
Base-Base interactions energy: -500.133
where: short stacking energy: -230.838
Base-Backbone interact. energy: 1.701
local terms energy: -305.506403
where:
bonds (distance) C4'-P energy: -66.225
bonds (distance) P-C4' energy: -72.573
flat angles C4'-P-C4' energy: -63.751
flat angles P-C4'-P energy: -40.730
tors. eta vs tors. theta energy: -62.228
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 435
Temperature: 1.100000
Total energy: -696.604187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.604187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.014576 (E_RNA)
where:
Base-Base interactions energy: -430.866
where: short stacking energy: -197.357
Base-Backbone interact. energy: 1.878
local terms energy: -268.026520
where:
bonds (distance) C4'-P energy: -52.325
bonds (distance) P-C4' energy: -73.664
flat angles C4'-P-C4' energy: -61.992
flat angles P-C4'-P energy: -41.124
tors. eta vs tors. theta energy: -38.922
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 435
Temperature: 1.150000
Total energy: -651.110434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.110434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.277577 (E_RNA)
where:
Base-Base interactions energy: -372.464
where: short stacking energy: -185.959
Base-Backbone interact. energy: 1.026
local terms energy: -279.839554
where:
bonds (distance) C4'-P energy: -58.240
bonds (distance) P-C4' energy: -69.662
flat angles C4'-P-C4' energy: -57.518
flat angles P-C4'-P energy: -41.619
tors. eta vs tors. theta energy: -52.801
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 435
Temperature: 1.200000
Total energy: -562.913266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.913266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.463692 (E_RNA)
where:
Base-Base interactions energy: -302.297
where: short stacking energy: -168.942
Base-Backbone interact. energy: 0.530
local terms energy: -262.696183
where:
bonds (distance) C4'-P energy: -57.483
bonds (distance) P-C4' energy: -64.603
flat angles C4'-P-C4' energy: -63.613
flat angles P-C4'-P energy: -40.963
tors. eta vs tors. theta energy: -36.034
Dist. restrs. and SS energy: 1.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 435
Temperature: 1.250000
Total energy: -545.025215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.025215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.292157 (E_RNA)
where:
Base-Base interactions energy: -326.904
where: short stacking energy: -137.489
Base-Backbone interact. energy: -1.519
local terms energy: -216.868444
where:
bonds (distance) C4'-P energy: -57.705
bonds (distance) P-C4' energy: -56.175
flat angles C4'-P-C4' energy: -58.016
flat angles P-C4'-P energy: -27.853
tors. eta vs tors. theta energy: -17.119
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 435
Temperature: 1.300000
Total energy: -434.766096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.766096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.938253 (E_RNA)
where:
Base-Base interactions energy: -242.389
where: short stacking energy: -105.831
Base-Backbone interact. energy: -0.055
local terms energy: -192.494299
where:
bonds (distance) C4'-P energy: -44.731
bonds (distance) P-C4' energy: -60.696
flat angles C4'-P-C4' energy: -50.279
flat angles P-C4'-P energy: -30.313
tors. eta vs tors. theta energy: -6.474
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -446.350542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.350542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.422360 (E_RNA)
where:
Base-Base interactions energy: -236.092
where: short stacking energy: -110.592
Base-Backbone interact. energy: -1.374
local terms energy: -208.956225
where:
bonds (distance) C4'-P energy: -53.286
bonds (distance) P-C4' energy: -56.837
flat angles C4'-P-C4' energy: -47.200
flat angles P-C4'-P energy: -45.251
tors. eta vs tors. theta energy: -6.382
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -1050.980334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.980334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.107712 (E_RNA)
where:
Base-Base interactions energy: -685.696
where: short stacking energy: -278.954
Base-Backbone interact. energy: -3.558
local terms energy: -361.852966
where:
bonds (distance) C4'-P energy: -75.042
bonds (distance) P-C4' energy: -66.776
flat angles C4'-P-C4' energy: -72.542
flat angles P-C4'-P energy: -57.914
tors. eta vs tors. theta energy: -89.578
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 436
Temperature: 0.950000
Total energy: -1012.315868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.315868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.454426 (E_RNA)
where:
Base-Base interactions energy: -666.571
where: short stacking energy: -282.649
Base-Backbone interact. energy: -2.969
local terms energy: -342.914174
where:
bonds (distance) C4'-P energy: -65.077
bonds (distance) P-C4' energy: -76.334
flat angles C4'-P-C4' energy: -64.351
flat angles P-C4'-P energy: -50.811
tors. eta vs tors. theta energy: -86.341
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 436
Temperature: 1.000000
Total energy: -935.415119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.415119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.779931 (E_RNA)
where:
Base-Base interactions energy: -607.000
where: short stacking energy: -267.629
Base-Backbone interact. energy: 4.850
local terms energy: -333.630339
where:
bonds (distance) C4'-P energy: -66.843
bonds (distance) P-C4' energy: -68.573
flat angles C4'-P-C4' energy: -76.272
flat angles P-C4'-P energy: -38.762
tors. eta vs tors. theta energy: -83.180
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 436
Temperature: 1.050000
Total energy: -859.491029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.491029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.888737 (E_RNA)
where:
Base-Base interactions energy: -535.203
where: short stacking energy: -248.480
Base-Backbone interact. energy: -0.918
local terms energy: -323.768129
where:
bonds (distance) C4'-P energy: -59.950
bonds (distance) P-C4' energy: -53.258
flat angles C4'-P-C4' energy: -79.159
flat angles P-C4'-P energy: -55.578
tors. eta vs tors. theta energy: -75.823
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 436
Temperature: 1.100000
Total energy: -677.507506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.507506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.044833 (E_RNA)
where:
Base-Base interactions energy: -399.959
where: short stacking energy: -167.820
Base-Backbone interact. energy: 0.548
local terms energy: -278.633549
where:
bonds (distance) C4'-P energy: -61.542
bonds (distance) P-C4' energy: -66.604
flat angles C4'-P-C4' energy: -58.668
flat angles P-C4'-P energy: -51.183
tors. eta vs tors. theta energy: -40.636
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 436
Temperature: 1.150000
Total energy: -618.369651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.369651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.540574 (E_RNA)
where:
Base-Base interactions energy: -368.160
where: short stacking energy: -178.624
Base-Backbone interact. energy: -1.890
local terms energy: -248.490761
where:
bonds (distance) C4'-P energy: -47.401
bonds (distance) P-C4' energy: -58.806
flat angles C4'-P-C4' energy: -56.977
flat angles P-C4'-P energy: -48.559
tors. eta vs tors. theta energy: -36.748
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 436
Temperature: 1.200000
Total energy: -537.310513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.310513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.884080 (E_RNA)
where:
Base-Base interactions energy: -284.708
where: short stacking energy: -146.736
Base-Backbone interact. energy: -1.532
local terms energy: -251.644026
where:
bonds (distance) C4'-P energy: -70.011
bonds (distance) P-C4' energy: -62.528
flat angles C4'-P-C4' energy: -60.261
flat angles P-C4'-P energy: -38.782
tors. eta vs tors. theta energy: -20.063
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 436
Temperature: 1.250000
Total energy: -484.005168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.005168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.401108 (E_RNA)
where:
Base-Base interactions energy: -251.036
where: short stacking energy: -117.412
Base-Backbone interact. energy: -0.970
local terms energy: -232.395203
where:
bonds (distance) C4'-P energy: -55.317
bonds (distance) P-C4' energy: -61.733
flat angles C4'-P-C4' energy: -64.001
flat angles P-C4'-P energy: -31.644
tors. eta vs tors. theta energy: -19.700
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 436
Temperature: 1.300000
Total energy: -462.958570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.958570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.299779 (E_RNA)
where:
Base-Base interactions energy: -248.244
where: short stacking energy: -104.862
Base-Backbone interact. energy: -2.270
local terms energy: -212.785500
where:
bonds (distance) C4'-P energy: -68.420
bonds (distance) P-C4' energy: -54.129
flat angles C4'-P-C4' energy: -53.957
flat angles P-C4'-P energy: -27.127
tors. eta vs tors. theta energy: -9.152
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -429.664411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.664411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.869226 (E_RNA)
where:
Base-Base interactions energy: -221.085
where: short stacking energy: -114.610
Base-Backbone interact. energy: -1.663
local terms energy: -207.121656
where:
bonds (distance) C4'-P energy: -72.705
bonds (distance) P-C4' energy: -50.769
flat angles C4'-P-C4' energy: -47.008
flat angles P-C4'-P energy: -28.384
tors. eta vs tors. theta energy: -8.256
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -1058.034843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.034843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.100347 (E_RNA)
where:
Base-Base interactions energy: -694.201
where: short stacking energy: -288.196
Base-Backbone interact. energy: -1.194
local terms energy: -362.704910
where:
bonds (distance) C4'-P energy: -72.719
bonds (distance) P-C4' energy: -70.852
flat angles C4'-P-C4' energy: -79.120
flat angles P-C4'-P energy: -48.258
tors. eta vs tors. theta energy: -91.756
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 437
Temperature: 0.950000
Total energy: -1014.761927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.761927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.898936 (E_RNA)
where:
Base-Base interactions energy: -652.834
where: short stacking energy: -301.796
Base-Backbone interact. energy: -1.349
local terms energy: -360.715257
where:
bonds (distance) C4'-P energy: -73.207
bonds (distance) P-C4' energy: -75.079
flat angles C4'-P-C4' energy: -72.829
flat angles P-C4'-P energy: -49.090
tors. eta vs tors. theta energy: -90.510
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 437
Temperature: 1.000000
Total energy: -936.141990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.141990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.347438 (E_RNA)
where:
Base-Base interactions energy: -613.737
where: short stacking energy: -268.729
Base-Backbone interact. energy: -0.455
local terms energy: -322.155594
where:
bonds (distance) C4'-P energy: -57.473
bonds (distance) P-C4' energy: -70.348
flat angles C4'-P-C4' energy: -73.713
flat angles P-C4'-P energy: -39.574
tors. eta vs tors. theta energy: -81.049
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 437
Temperature: 1.050000
Total energy: -851.702051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.702051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.217876 (E_RNA)
where:
Base-Base interactions energy: -553.340
where: short stacking energy: -235.133
Base-Backbone interact. energy: -2.051
local terms energy: -296.826443
where:
bonds (distance) C4'-P energy: -52.034
bonds (distance) P-C4' energy: -68.658
flat angles C4'-P-C4' energy: -65.505
flat angles P-C4'-P energy: -40.973
tors. eta vs tors. theta energy: -69.656
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 437
Temperature: 1.100000
Total energy: -661.979357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.979357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.402378 (E_RNA)
where:
Base-Base interactions energy: -396.871
where: short stacking energy: -197.050
Base-Backbone interact. energy: -0.758
local terms energy: -264.772713
where:
bonds (distance) C4'-P energy: -47.768
bonds (distance) P-C4' energy: -64.444
flat angles C4'-P-C4' energy: -67.775
flat angles P-C4'-P energy: -38.065
tors. eta vs tors. theta energy: -46.722
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 437
Temperature: 1.150000
Total energy: -562.539446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.539446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.284024 (E_RNA)
where:
Base-Base interactions energy: -326.757
where: short stacking energy: -151.875
Base-Backbone interact. energy: 0.739
local terms energy: -237.266862
where:
bonds (distance) C4'-P energy: -56.600
bonds (distance) P-C4' energy: -56.376
flat angles C4'-P-C4' energy: -53.662
flat angles P-C4'-P energy: -46.112
tors. eta vs tors. theta energy: -24.517
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 437
Temperature: 1.200000
Total energy: -543.364195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.364195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.850871 (E_RNA)
where:
Base-Base interactions energy: -300.936
where: short stacking energy: -146.144
Base-Backbone interact. energy: -1.025
local terms energy: -241.889813
where:
bonds (distance) C4'-P energy: -58.398
bonds (distance) P-C4' energy: -57.873
flat angles C4'-P-C4' energy: -59.616
flat angles P-C4'-P energy: -38.020
tors. eta vs tors. theta energy: -27.983
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 437
Temperature: 1.250000
Total energy: -472.487592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.487592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.596057 (E_RNA)
where:
Base-Base interactions energy: -252.051
where: short stacking energy: -131.936
Base-Backbone interact. energy: 0.849
local terms energy: -221.394173
where:
bonds (distance) C4'-P energy: -49.947
bonds (distance) P-C4' energy: -63.041
flat angles C4'-P-C4' energy: -49.438
flat angles P-C4'-P energy: -34.232
tors. eta vs tors. theta energy: -24.737
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 437
Temperature: 1.300000
Total energy: -465.619106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.619106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.248686 (E_RNA)
where:
Base-Base interactions energy: -240.427
where: short stacking energy: -127.417
Base-Backbone interact. energy: 4.911
local terms energy: -230.731954
where:
bonds (distance) C4'-P energy: -64.632
bonds (distance) P-C4' energy: -61.236
flat angles C4'-P-C4' energy: -59.028
flat angles P-C4'-P energy: -30.047
tors. eta vs tors. theta energy: -15.789
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -452.384062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.384062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.742769 (E_RNA)
where:
Base-Base interactions energy: -238.863
where: short stacking energy: -127.078
Base-Backbone interact. energy: 0.650
local terms energy: -214.529325
where:
bonds (distance) C4'-P energy: -56.971
bonds (distance) P-C4' energy: -64.890
flat angles C4'-P-C4' energy: -52.010
flat angles P-C4'-P energy: -35.586
tors. eta vs tors. theta energy: -5.073
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -1054.313047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.313047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.189476 (E_RNA)
where:
Base-Base interactions energy: -686.111
where: short stacking energy: -314.897
Base-Backbone interact. energy: 0.738
local terms energy: -369.816214
where:
bonds (distance) C4'-P energy: -68.815
bonds (distance) P-C4' energy: -75.676
flat angles C4'-P-C4' energy: -80.122
flat angles P-C4'-P energy: -50.318
tors. eta vs tors. theta energy: -94.885
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 438
Temperature: 0.950000
Total energy: -1006.770402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.770402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.827897 (E_RNA)
where:
Base-Base interactions energy: -658.079
where: short stacking energy: -300.956
Base-Backbone interact. energy: 4.404
local terms energy: -353.152626
where:
bonds (distance) C4'-P energy: -71.814
bonds (distance) P-C4' energy: -65.302
flat angles C4'-P-C4' energy: -74.078
flat angles P-C4'-P energy: -43.881
tors. eta vs tors. theta energy: -98.077
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 438
Temperature: 1.000000
Total energy: -934.219821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.219821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.349795 (E_RNA)
where:
Base-Base interactions energy: -603.433
where: short stacking energy: -266.821
Base-Backbone interact. energy: -0.296
local terms energy: -330.620953
where:
bonds (distance) C4'-P energy: -69.288
bonds (distance) P-C4' energy: -70.643
flat angles C4'-P-C4' energy: -70.892
flat angles P-C4'-P energy: -38.350
tors. eta vs tors. theta energy: -81.449
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 438
Temperature: 1.050000
Total energy: -829.975366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.975366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.124848 (E_RNA)
where:
Base-Base interactions energy: -521.834
where: short stacking energy: -224.198
Base-Backbone interact. energy: -2.510
local terms energy: -305.781016
where:
bonds (distance) C4'-P energy: -63.105
bonds (distance) P-C4' energy: -64.704
flat angles C4'-P-C4' energy: -69.019
flat angles P-C4'-P energy: -51.115
tors. eta vs tors. theta energy: -57.838
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 438
Temperature: 1.100000
Total energy: -682.862767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.862767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.406299 (E_RNA)
where:
Base-Base interactions energy: -398.544
where: short stacking energy: -217.016
Base-Backbone interact. energy: -0.947
local terms energy: -283.914504
where:
bonds (distance) C4'-P energy: -61.467
bonds (distance) P-C4' energy: -47.915
flat angles C4'-P-C4' energy: -71.784
flat angles P-C4'-P energy: -47.610
tors. eta vs tors. theta energy: -55.139
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 438
Temperature: 1.150000
Total energy: -578.970215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.970215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.240310 (E_RNA)
where:
Base-Base interactions energy: -333.924
where: short stacking energy: -169.953
Base-Backbone interact. energy: 0.326
local terms energy: -245.641708
where:
bonds (distance) C4'-P energy: -61.756
bonds (distance) P-C4' energy: -59.344
flat angles C4'-P-C4' energy: -64.274
flat angles P-C4'-P energy: -33.992
tors. eta vs tors. theta energy: -26.276
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 438
Temperature: 1.200000
Total energy: -569.366316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.366316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.497509 (E_RNA)
where:
Base-Base interactions energy: -304.987
where: short stacking energy: -142.538
Base-Backbone interact. energy: -2.355
local terms energy: -262.156048
where:
bonds (distance) C4'-P energy: -62.261
bonds (distance) P-C4' energy: -69.290
flat angles C4'-P-C4' energy: -66.477
flat angles P-C4'-P energy: -42.432
tors. eta vs tors. theta energy: -21.696
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 438
Temperature: 1.250000
Total energy: -474.085517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.085517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.750114 (E_RNA)
where:
Base-Base interactions energy: -240.229
where: short stacking energy: -127.643
Base-Backbone interact. energy: 1.188
local terms energy: -235.709136
where:
bonds (distance) C4'-P energy: -55.183
bonds (distance) P-C4' energy: -66.290
flat angles C4'-P-C4' energy: -58.667
flat angles P-C4'-P energy: -33.625
tors. eta vs tors. theta energy: -21.944
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 438
Temperature: 1.300000
Total energy: -445.139526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.139526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.224605 (E_RNA)
where:
Base-Base interactions energy: -224.369
where: short stacking energy: -104.022
Base-Backbone interact. energy: -0.367
local terms energy: -220.489312
where:
bonds (distance) C4'-P energy: -67.042
bonds (distance) P-C4' energy: -52.524
flat angles C4'-P-C4' energy: -59.861
flat angles P-C4'-P energy: -34.566
tors. eta vs tors. theta energy: -6.496
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -426.901989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.901989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.521459 (E_RNA)
where:
Base-Base interactions energy: -234.201
where: short stacking energy: -117.852
Base-Backbone interact. energy: 1.563
local terms energy: -194.883155
where:
bonds (distance) C4'-P energy: -49.178
bonds (distance) P-C4' energy: -59.472
flat angles C4'-P-C4' energy: -50.607
flat angles P-C4'-P energy: -23.499
tors. eta vs tors. theta energy: -12.126
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -1064.726749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.726749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.942475 (E_RNA)
where:
Base-Base interactions energy: -695.569
where: short stacking energy: -291.032
Base-Backbone interact. energy: 0.555
local terms energy: -369.929076
where:
bonds (distance) C4'-P energy: -73.657
bonds (distance) P-C4' energy: -74.126
flat angles C4'-P-C4' energy: -81.585
flat angles P-C4'-P energy: -48.272
tors. eta vs tors. theta energy: -92.288
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 439
Temperature: 0.950000
Total energy: -1004.109477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.109477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.193283 (E_RNA)
where:
Base-Base interactions energy: -653.221
where: short stacking energy: -298.476
Base-Backbone interact. energy: -1.849
local terms energy: -349.123022
where:
bonds (distance) C4'-P energy: -66.394
bonds (distance) P-C4' energy: -71.337
flat angles C4'-P-C4' energy: -73.151
flat angles P-C4'-P energy: -47.860
tors. eta vs tors. theta energy: -90.382
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 439
Temperature: 1.000000
Total energy: -971.718506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.718506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.759829 (E_RNA)
where:
Base-Base interactions energy: -613.430
where: short stacking energy: -274.154
Base-Backbone interact. energy: -0.979
local terms energy: -357.351112
where:
bonds (distance) C4'-P energy: -64.938
bonds (distance) P-C4' energy: -74.817
flat angles C4'-P-C4' energy: -75.489
flat angles P-C4'-P energy: -51.362
tors. eta vs tors. theta energy: -90.746
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 439
Temperature: 1.050000
Total energy: -903.424094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.424094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.730534 (E_RNA)
where:
Base-Base interactions energy: -592.089
where: short stacking energy: -283.543
Base-Backbone interact. energy: 3.977
local terms energy: -315.618257
where:
bonds (distance) C4'-P energy: -58.316
bonds (distance) P-C4' energy: -62.330
flat angles C4'-P-C4' energy: -62.851
flat angles P-C4'-P energy: -50.289
tors. eta vs tors. theta energy: -81.832
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 439
Temperature: 1.100000
Total energy: -659.104772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.104772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.155081 (E_RNA)
where:
Base-Base interactions energy: -381.232
where: short stacking energy: -200.316
Base-Backbone interact. energy: -0.432
local terms energy: -277.490874
where:
bonds (distance) C4'-P energy: -52.806
bonds (distance) P-C4' energy: -67.392
flat angles C4'-P-C4' energy: -67.890
flat angles P-C4'-P energy: -42.042
tors. eta vs tors. theta energy: -47.361
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 439
Temperature: 1.150000
Total energy: -578.345671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.345671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.488809 (E_RNA)
where:
Base-Base interactions energy: -327.438
where: short stacking energy: -180.252
Base-Backbone interact. energy: -0.657
local terms energy: -250.394020
where:
bonds (distance) C4'-P energy: -67.141
bonds (distance) P-C4' energy: -63.713
flat angles C4'-P-C4' energy: -58.921
flat angles P-C4'-P energy: -32.333
tors. eta vs tors. theta energy: -28.285
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 439
Temperature: 1.200000
Total energy: -513.221935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.221935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.424695 (E_RNA)
where:
Base-Base interactions energy: -297.905
where: short stacking energy: -147.525
Base-Backbone interact. energy: 0.838
local terms energy: -216.357893
where:
bonds (distance) C4'-P energy: -59.038
bonds (distance) P-C4' energy: -52.983
flat angles C4'-P-C4' energy: -60.245
flat angles P-C4'-P energy: -25.611
tors. eta vs tors. theta energy: -18.481
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 439
Temperature: 1.250000
Total energy: -481.024674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.024674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.301145 (E_RNA)
where:
Base-Base interactions energy: -244.912
where: short stacking energy: -137.025
Base-Backbone interact. energy: -0.021
local terms energy: -237.368025
where:
bonds (distance) C4'-P energy: -66.529
bonds (distance) P-C4' energy: -49.691
flat angles C4'-P-C4' energy: -49.805
flat angles P-C4'-P energy: -45.108
tors. eta vs tors. theta energy: -26.234
Dist. restrs. and SS energy: 1.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 439
Temperature: 1.300000
Total energy: -456.055980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.055980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.096722 (E_RNA)
where:
Base-Base interactions energy: -239.747
where: short stacking energy: -119.556
Base-Backbone interact. energy: 2.338
local terms energy: -218.688506
where:
bonds (distance) C4'-P energy: -60.307
bonds (distance) P-C4' energy: -61.209
flat angles C4'-P-C4' energy: -51.377
flat angles P-C4'-P energy: -30.906
tors. eta vs tors. theta energy: -14.890
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -438.667643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.667643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.210958 (E_RNA)
where:
Base-Base interactions energy: -262.337
where: short stacking energy: -129.747
Base-Backbone interact. energy: -0.888
local terms energy: -175.986288
where:
bonds (distance) C4'-P energy: -38.835
bonds (distance) P-C4' energy: -62.283
flat angles C4'-P-C4' energy: -47.596
flat angles P-C4'-P energy: -19.192
tors. eta vs tors. theta energy: -8.080
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -1060.306565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.306565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.619651 (E_RNA)
where:
Base-Base interactions energy: -704.782
where: short stacking energy: -283.404
Base-Backbone interact. energy: -2.283
local terms energy: -353.554476
where:
bonds (distance) C4'-P energy: -75.156
bonds (distance) P-C4' energy: -78.627
flat angles C4'-P-C4' energy: -73.033
flat angles P-C4'-P energy: -46.874
tors. eta vs tors. theta energy: -79.864
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 440
Temperature: 0.950000
Total energy: -1019.631226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.631226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.199121 (E_RNA)
where:
Base-Base interactions energy: -659.978
where: short stacking energy: -280.454
Base-Backbone interact. energy: -1.131
local terms energy: -359.090117
where:
bonds (distance) C4'-P energy: -66.845
bonds (distance) P-C4' energy: -65.043
flat angles C4'-P-C4' energy: -86.906
flat angles P-C4'-P energy: -45.240
tors. eta vs tors. theta energy: -95.057
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 440
Temperature: 1.000000
Total energy: -952.516358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.516358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.230374 (E_RNA)
where:
Base-Base interactions energy: -597.936
where: short stacking energy: -261.925
Base-Backbone interact. energy: -1.295
local terms energy: -354.000259
where:
bonds (distance) C4'-P energy: -75.197
bonds (distance) P-C4' energy: -73.752
flat angles C4'-P-C4' energy: -75.817
flat angles P-C4'-P energy: -46.408
tors. eta vs tors. theta energy: -82.826
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 440
Temperature: 1.050000
Total energy: -908.885449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.885449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.937470 (E_RNA)
where:
Base-Base interactions energy: -587.054
where: short stacking energy: -278.281
Base-Backbone interact. energy: -1.631
local terms energy: -320.253175
where:
bonds (distance) C4'-P energy: -58.749
bonds (distance) P-C4' energy: -64.277
flat angles C4'-P-C4' energy: -74.681
flat angles P-C4'-P energy: -47.435
tors. eta vs tors. theta energy: -75.112
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 440
Temperature: 1.100000
Total energy: -661.491435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.491435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.803082 (E_RNA)
where:
Base-Base interactions energy: -376.691
where: short stacking energy: -183.922
Base-Backbone interact. energy: -3.423
local terms energy: -281.689013
where:
bonds (distance) C4'-P energy: -64.730
bonds (distance) P-C4' energy: -66.580
flat angles C4'-P-C4' energy: -54.836
flat angles P-C4'-P energy: -41.493
tors. eta vs tors. theta energy: -54.051
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 440
Temperature: 1.150000
Total energy: -555.565150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.565150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.252964 (E_RNA)
where:
Base-Base interactions energy: -305.439
where: short stacking energy: -140.162
Base-Backbone interact. energy: 1.322
local terms energy: -252.136011
where:
bonds (distance) C4'-P energy: -60.298
bonds (distance) P-C4' energy: -68.211
flat angles C4'-P-C4' energy: -61.572
flat angles P-C4'-P energy: -39.149
tors. eta vs tors. theta energy: -22.906
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 440
Temperature: 1.200000
Total energy: -528.587408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.587408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.153287 (E_RNA)
where:
Base-Base interactions energy: -289.913
where: short stacking energy: -145.516
Base-Backbone interact. energy: 3.506
local terms energy: -242.746240
where:
bonds (distance) C4'-P energy: -50.302
bonds (distance) P-C4' energy: -68.761
flat angles C4'-P-C4' energy: -67.593
flat angles P-C4'-P energy: -31.495
tors. eta vs tors. theta energy: -24.595
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 440
Temperature: 1.250000
Total energy: -479.998618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.998618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.157228 (E_RNA)
where:
Base-Base interactions energy: -257.594
where: short stacking energy: -133.718
Base-Backbone interact. energy: 0.152
local terms energy: -222.715743
where:
bonds (distance) C4'-P energy: -49.615
bonds (distance) P-C4' energy: -67.922
flat angles C4'-P-C4' energy: -51.036
flat angles P-C4'-P energy: -34.517
tors. eta vs tors. theta energy: -19.626
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 440
Temperature: 1.300000
Total energy: -449.007377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.007377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.304662 (E_RNA)
where:
Base-Base interactions energy: -212.656
where: short stacking energy: -103.770
Base-Backbone interact. energy: -0.737
local terms energy: -235.911706
where:
bonds (distance) C4'-P energy: -65.653
bonds (distance) P-C4' energy: -66.395
flat angles C4'-P-C4' energy: -62.724
flat angles P-C4'-P energy: -38.512
tors. eta vs tors. theta energy: -2.627
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -413.862239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.862239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.593958 (E_RNA)
where:
Base-Base interactions energy: -215.654
where: short stacking energy: -84.839
Base-Backbone interact. energy: -1.681
local terms energy: -197.259424
where:
bonds (distance) C4'-P energy: -43.278
bonds (distance) P-C4' energy: -67.129
flat angles C4'-P-C4' energy: -64.006
flat angles P-C4'-P energy: -27.587
tors. eta vs tors. theta energy: 4.741
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -1033.244651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.244651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.010240 (E_RNA)
where:
Base-Base interactions energy: -692.821
where: short stacking energy: -302.600
Base-Backbone interact. energy: -1.263
local terms energy: -339.926498
where:
bonds (distance) C4'-P energy: -67.630
bonds (distance) P-C4' energy: -69.262
flat angles C4'-P-C4' energy: -70.164
flat angles P-C4'-P energy: -51.082
tors. eta vs tors. theta energy: -81.789
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 441
Temperature: 0.950000
Total energy: -979.150942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.150942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.344652 (E_RNA)
where:
Base-Base interactions energy: -634.232
where: short stacking energy: -270.062
Base-Backbone interact. energy: -2.994
local terms energy: -342.118770
where:
bonds (distance) C4'-P energy: -73.174
bonds (distance) P-C4' energy: -65.434
flat angles C4'-P-C4' energy: -79.328
flat angles P-C4'-P energy: -46.760
tors. eta vs tors. theta energy: -77.423
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 441
Temperature: 1.000000
Total energy: -970.037316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.037316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.260661 (E_RNA)
where:
Base-Base interactions energy: -640.680
where: short stacking energy: -275.739
Base-Backbone interact. energy: -0.752
local terms energy: -328.829310
where:
bonds (distance) C4'-P energy: -63.614
bonds (distance) P-C4' energy: -66.827
flat angles C4'-P-C4' energy: -72.604
flat angles P-C4'-P energy: -42.553
tors. eta vs tors. theta energy: -83.231
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 441
Temperature: 1.050000
Total energy: -904.494185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.494185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.787876 (E_RNA)
where:
Base-Base interactions energy: -579.983
where: short stacking energy: -275.546
Base-Backbone interact. energy: 1.063
local terms energy: -325.867533
where:
bonds (distance) C4'-P energy: -57.284
bonds (distance) P-C4' energy: -65.534
flat angles C4'-P-C4' energy: -65.414
flat angles P-C4'-P energy: -46.522
tors. eta vs tors. theta energy: -91.114
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 441
Temperature: 1.100000
Total energy: -648.989601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.989601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.273225 (E_RNA)
where:
Base-Base interactions energy: -380.354
where: short stacking energy: -197.937
Base-Backbone interact. energy: 0.966
local terms energy: -269.885287
where:
bonds (distance) C4'-P energy: -62.274
bonds (distance) P-C4' energy: -67.928
flat angles C4'-P-C4' energy: -63.325
flat angles P-C4'-P energy: -27.144
tors. eta vs tors. theta energy: -49.215
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 441
Temperature: 1.150000
Total energy: -565.850302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.850302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.089656 (E_RNA)
where:
Base-Base interactions energy: -315.301
where: short stacking energy: -141.693
Base-Backbone interact. energy: -1.970
local terms energy: -248.818089
where:
bonds (distance) C4'-P energy: -62.152
bonds (distance) P-C4' energy: -65.353
flat angles C4'-P-C4' energy: -61.776
flat angles P-C4'-P energy: -33.941
tors. eta vs tors. theta energy: -25.595
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 441
Temperature: 1.200000
Total energy: -514.892480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.892480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.192864 (E_RNA)
where:
Base-Base interactions energy: -303.586
where: short stacking energy: -157.348
Base-Backbone interact. energy: -1.418
local terms energy: -210.189118
where:
bonds (distance) C4'-P energy: -45.948
bonds (distance) P-C4' energy: -59.140
flat angles C4'-P-C4' energy: -61.694
flat angles P-C4'-P energy: -26.389
tors. eta vs tors. theta energy: -17.017
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 441
Temperature: 1.250000
Total energy: -482.802085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.802085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.867964 (E_RNA)
where:
Base-Base interactions energy: -253.273
where: short stacking energy: -129.518
Base-Backbone interact. energy: -2.299
local terms energy: -227.295803
where:
bonds (distance) C4'-P energy: -57.007
bonds (distance) P-C4' energy: -64.094
flat angles C4'-P-C4' energy: -51.382
flat angles P-C4'-P energy: -43.880
tors. eta vs tors. theta energy: -10.933
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 441
Temperature: 1.300000
Total energy: -460.817399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.817399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.698176 (E_RNA)
where:
Base-Base interactions energy: -257.200
where: short stacking energy: -130.287
Base-Backbone interact. energy: -0.217
local terms energy: -204.281653
where:
bonds (distance) C4'-P energy: -51.471
bonds (distance) P-C4' energy: -63.440
flat angles C4'-P-C4' energy: -58.470
flat angles P-C4'-P energy: -17.257
tors. eta vs tors. theta energy: -13.644
Dist. restrs. and SS energy: 0.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -429.098592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.098592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.315980 (E_RNA)
where:
Base-Base interactions energy: -251.893
where: short stacking energy: -103.529
Base-Backbone interact. energy: 1.066
local terms energy: -178.489539
where:
bonds (distance) C4'-P energy: -37.072
bonds (distance) P-C4' energy: -67.375
flat angles C4'-P-C4' energy: -44.525
flat angles P-C4'-P energy: -24.677
tors. eta vs tors. theta energy: -4.840
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -1053.097296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.097296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.345028 (E_RNA)
where:
Base-Base interactions energy: -708.758
where: short stacking energy: -320.094
Base-Backbone interact. energy: -1.006
local terms energy: -343.582003
where:
bonds (distance) C4'-P energy: -61.001
bonds (distance) P-C4' energy: -78.623
flat angles C4'-P-C4' energy: -69.785
flat angles P-C4'-P energy: -50.736
tors. eta vs tors. theta energy: -83.436
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 442
Temperature: 0.950000
Total energy: -1001.262969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.262969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.635800 (E_RNA)
where:
Base-Base interactions energy: -672.084
where: short stacking energy: -297.897
Base-Backbone interact. energy: -2.316
local terms energy: -327.235549
where:
bonds (distance) C4'-P energy: -67.366
bonds (distance) P-C4' energy: -68.134
flat angles C4'-P-C4' energy: -65.802
flat angles P-C4'-P energy: -41.069
tors. eta vs tors. theta energy: -84.865
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 442
Temperature: 1.000000
Total energy: -968.883728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.883728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.995253 (E_RNA)
where:
Base-Base interactions energy: -636.992
where: short stacking energy: -284.523
Base-Backbone interact. energy: 0.403
local terms energy: -332.406514
where:
bonds (distance) C4'-P energy: -70.306
bonds (distance) P-C4' energy: -60.780
flat angles C4'-P-C4' energy: -76.965
flat angles P-C4'-P energy: -41.879
tors. eta vs tors. theta energy: -82.477
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 442
Temperature: 1.050000
Total energy: -917.415890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.415890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.515468 (E_RNA)
where:
Base-Base interactions energy: -574.470
where: short stacking energy: -252.995
Base-Backbone interact. energy: -1.129
local terms energy: -341.915962
where:
bonds (distance) C4'-P energy: -60.047
bonds (distance) P-C4' energy: -71.465
flat angles C4'-P-C4' energy: -76.070
flat angles P-C4'-P energy: -48.967
tors. eta vs tors. theta energy: -85.366
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 442
Temperature: 1.100000
Total energy: -691.999527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.999527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.454231 (E_RNA)
where:
Base-Base interactions energy: -418.351
where: short stacking energy: -212.291
Base-Backbone interact. energy: -0.138
local terms energy: -273.965450
where:
bonds (distance) C4'-P energy: -60.951
bonds (distance) P-C4' energy: -61.487
flat angles C4'-P-C4' energy: -63.247
flat angles P-C4'-P energy: -35.211
tors. eta vs tors. theta energy: -53.069
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 442
Temperature: 1.150000
Total energy: -547.003634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.003634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.715369 (E_RNA)
where:
Base-Base interactions energy: -277.736
where: short stacking energy: -145.450
Base-Backbone interact. energy: 3.603
local terms energy: -274.582966
where:
bonds (distance) C4'-P energy: -66.025
bonds (distance) P-C4' energy: -64.201
flat angles C4'-P-C4' energy: -68.548
flat angles P-C4'-P energy: -48.928
tors. eta vs tors. theta energy: -26.882
Dist. restrs. and SS energy: 1.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 442
Temperature: 1.200000
Total energy: -532.288409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.288409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.866695 (E_RNA)
where:
Base-Base interactions energy: -289.024
where: short stacking energy: -162.774
Base-Backbone interact. energy: -0.873
local terms energy: -242.969367
where:
bonds (distance) C4'-P energy: -53.966
bonds (distance) P-C4' energy: -64.570
flat angles C4'-P-C4' energy: -55.835
flat angles P-C4'-P energy: -29.199
tors. eta vs tors. theta energy: -39.400
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 442
Temperature: 1.250000
Total energy: -476.893844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.893844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.005986 (E_RNA)
where:
Base-Base interactions energy: -273.459
where: short stacking energy: -103.047
Base-Backbone interact. energy: -1.831
local terms energy: -201.716406
where:
bonds (distance) C4'-P energy: -50.862
bonds (distance) P-C4' energy: -51.724
flat angles C4'-P-C4' energy: -56.445
flat angles P-C4'-P energy: -45.944
tors. eta vs tors. theta energy: 3.258
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 442
Temperature: 1.300000
Total energy: -435.790326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.790326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.113014 (E_RNA)
where:
Base-Base interactions energy: -226.844
where: short stacking energy: -119.106
Base-Backbone interact. energy: -1.854
local terms energy: -207.415455
where:
bonds (distance) C4'-P energy: -54.094
bonds (distance) P-C4' energy: -51.598
flat angles C4'-P-C4' energy: -56.098
flat angles P-C4'-P energy: -27.733
tors. eta vs tors. theta energy: -17.894
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -432.305628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.305628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.318728 (E_RNA)
where:
Base-Base interactions energy: -237.811
where: short stacking energy: -127.964
Base-Backbone interact. energy: 0.077
local terms energy: -195.584769
where:
bonds (distance) C4'-P energy: -41.451
bonds (distance) P-C4' energy: -61.219
flat angles C4'-P-C4' energy: -53.827
flat angles P-C4'-P energy: -31.928
tors. eta vs tors. theta energy: -7.159
Dist. restrs. and SS energy: 1.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -1061.810001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.810001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.916087 (E_RNA)
where:
Base-Base interactions energy: -691.126
where: short stacking energy: -307.798
Base-Backbone interact. energy: -3.385
local terms energy: -367.404749
where:
bonds (distance) C4'-P energy: -79.089
bonds (distance) P-C4' energy: -79.711
flat angles C4'-P-C4' energy: -67.921
flat angles P-C4'-P energy: -53.663
tors. eta vs tors. theta energy: -87.021
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 443
Temperature: 0.950000
Total energy: -989.695723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.695723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.092409 (E_RNA)
where:
Base-Base interactions energy: -636.114
where: short stacking energy: -271.944
Base-Backbone interact. energy: -1.814
local terms energy: -352.165132
where:
bonds (distance) C4'-P energy: -66.495
bonds (distance) P-C4' energy: -70.638
flat angles C4'-P-C4' energy: -75.715
flat angles P-C4'-P energy: -54.868
tors. eta vs tors. theta energy: -84.449
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 443
Temperature: 1.000000
Total energy: -946.217457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.217457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.707416 (E_RNA)
where:
Base-Base interactions energy: -622.750
where: short stacking energy: -256.172
Base-Backbone interact. energy: -1.457
local terms energy: -322.500851
where:
bonds (distance) C4'-P energy: -62.348
bonds (distance) P-C4' energy: -69.771
flat angles C4'-P-C4' energy: -71.488
flat angles P-C4'-P energy: -44.318
tors. eta vs tors. theta energy: -74.575
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 443
Temperature: 1.050000
Total energy: -878.969131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.969131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.151834 (E_RNA)
where:
Base-Base interactions energy: -574.348
where: short stacking energy: -267.704
Base-Backbone interact. energy: -0.900
local terms energy: -303.904430
where:
bonds (distance) C4'-P energy: -55.828
bonds (distance) P-C4' energy: -62.108
flat angles C4'-P-C4' energy: -62.958
flat angles P-C4'-P energy: -40.151
tors. eta vs tors. theta energy: -82.859
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 443
Temperature: 1.100000
Total energy: -670.918772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.918772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.065067 (E_RNA)
where:
Base-Base interactions energy: -384.923
where: short stacking energy: -204.129
Base-Backbone interact. energy: -0.346
local terms energy: -285.796535
where:
bonds (distance) C4'-P energy: -69.030
bonds (distance) P-C4' energy: -62.272
flat angles C4'-P-C4' energy: -68.405
flat angles P-C4'-P energy: -40.396
tors. eta vs tors. theta energy: -45.693
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 443
Temperature: 1.150000
Total energy: -586.121637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.121637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.728138 (E_RNA)
where:
Base-Base interactions energy: -331.053
where: short stacking energy: -168.840
Base-Backbone interact. energy: 1.524
local terms energy: -257.199357
where:
bonds (distance) C4'-P energy: -69.830
bonds (distance) P-C4' energy: -56.707
flat angles C4'-P-C4' energy: -62.048
flat angles P-C4'-P energy: -36.230
tors. eta vs tors. theta energy: -32.384
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 443
Temperature: 1.200000
Total energy: -521.058097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.058097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.580705 (E_RNA)
where:
Base-Base interactions energy: -304.727
where: short stacking energy: -134.377
Base-Backbone interact. energy: -1.447
local terms energy: -215.407227
where:
bonds (distance) C4'-P energy: -58.316
bonds (distance) P-C4' energy: -65.737
flat angles C4'-P-C4' energy: -57.519
flat angles P-C4'-P energy: -18.906
tors. eta vs tors. theta energy: -14.928
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 443
Temperature: 1.250000
Total energy: -478.536391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.536391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.800706 (E_RNA)
where:
Base-Base interactions energy: -279.367
where: short stacking energy: -135.531
Base-Backbone interact. energy: 3.241
local terms energy: -202.674369
where:
bonds (distance) C4'-P energy: -60.345
bonds (distance) P-C4' energy: -65.069
flat angles C4'-P-C4' energy: -38.375
flat angles P-C4'-P energy: -17.226
tors. eta vs tors. theta energy: -21.659
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 443
Temperature: 1.300000
Total energy: -435.693721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.693721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.159811 (E_RNA)
where:
Base-Base interactions energy: -241.687
where: short stacking energy: -116.738
Base-Backbone interact. energy: 1.144
local terms energy: -195.617319
where:
bonds (distance) C4'-P energy: -51.415
bonds (distance) P-C4' energy: -53.244
flat angles C4'-P-C4' energy: -57.625
flat angles P-C4'-P energy: -35.240
tors. eta vs tors. theta energy: 1.907
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -433.270353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.270353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.482002 (E_RNA)
where:
Base-Base interactions energy: -245.113
where: short stacking energy: -119.659
Base-Backbone interact. energy: -1.286
local terms energy: -188.083035
where:
bonds (distance) C4'-P energy: -64.528
bonds (distance) P-C4' energy: -57.672
flat angles C4'-P-C4' energy: -28.574
flat angles P-C4'-P energy: -23.108
tors. eta vs tors. theta energy: -14.202
Dist. restrs. and SS energy: 1.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -1070.987287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.987287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.097978 (E_RNA)
where:
Base-Base interactions energy: -713.121
where: short stacking energy: -336.917
Base-Backbone interact. energy: -0.965
local terms energy: -358.011787
where:
bonds (distance) C4'-P energy: -69.540
bonds (distance) P-C4' energy: -73.985
flat angles C4'-P-C4' energy: -65.818
flat angles P-C4'-P energy: -55.640
tors. eta vs tors. theta energy: -93.029
Dist. restrs. and SS energy: 1.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 444
Temperature: 0.950000
Total energy: -988.725819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.725819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.890333 (E_RNA)
where:
Base-Base interactions energy: -644.538
where: short stacking energy: -293.679
Base-Backbone interact. energy: -2.305
local terms energy: -342.047716
where:
bonds (distance) C4'-P energy: -58.609
bonds (distance) P-C4' energy: -71.558
flat angles C4'-P-C4' energy: -74.148
flat angles P-C4'-P energy: -46.693
tors. eta vs tors. theta energy: -91.041
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 444
Temperature: 1.000000
Total energy: -945.998199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.998199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.417236 (E_RNA)
where:
Base-Base interactions energy: -620.269
where: short stacking energy: -265.318
Base-Backbone interact. energy: 1.013
local terms energy: -327.161000
where:
bonds (distance) C4'-P energy: -63.732
bonds (distance) P-C4' energy: -63.025
flat angles C4'-P-C4' energy: -74.171
flat angles P-C4'-P energy: -50.916
tors. eta vs tors. theta energy: -75.317
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 444
Temperature: 1.050000
Total energy: -908.181404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.181404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.255905 (E_RNA)
where:
Base-Base interactions energy: -595.775
where: short stacking energy: -273.041
Base-Backbone interact. energy: 0.216
local terms energy: -312.697125
where:
bonds (distance) C4'-P energy: -58.377
bonds (distance) P-C4' energy: -67.257
flat angles C4'-P-C4' energy: -68.509
flat angles P-C4'-P energy: -42.367
tors. eta vs tors. theta energy: -76.187
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 444
Temperature: 1.100000
Total energy: -624.409613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.409613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.880028 (E_RNA)
where:
Base-Base interactions energy: -345.268
where: short stacking energy: -172.287
Base-Backbone interact. energy: -1.794
local terms energy: -277.817631
where:
bonds (distance) C4'-P energy: -60.625
bonds (distance) P-C4' energy: -71.170
flat angles C4'-P-C4' energy: -63.776
flat angles P-C4'-P energy: -47.351
tors. eta vs tors. theta energy: -34.895
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 444
Temperature: 1.150000
Total energy: -581.071776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.071776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.226052 (E_RNA)
where:
Base-Base interactions energy: -301.778
where: short stacking energy: -152.582
Base-Backbone interact. energy: -0.983
local terms energy: -278.465403
where:
bonds (distance) C4'-P energy: -69.756
bonds (distance) P-C4' energy: -70.616
flat angles C4'-P-C4' energy: -63.780
flat angles P-C4'-P energy: -40.453
tors. eta vs tors. theta energy: -33.861
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 444
Temperature: 1.200000
Total energy: -511.797170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.797170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.043030 (E_RNA)
where:
Base-Base interactions energy: -261.345
where: short stacking energy: -134.110
Base-Backbone interact. energy: -1.359
local terms energy: -249.339382
where:
bonds (distance) C4'-P energy: -65.418
bonds (distance) P-C4' energy: -72.755
flat angles C4'-P-C4' energy: -58.988
flat angles P-C4'-P energy: -37.121
tors. eta vs tors. theta energy: -15.058
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 444
Temperature: 1.250000
Total energy: -486.209591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.209591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.811496 (E_RNA)
where:
Base-Base interactions energy: -283.374
where: short stacking energy: -137.969
Base-Backbone interact. energy: 2.678
local terms energy: -206.115629
where:
bonds (distance) C4'-P energy: -44.203
bonds (distance) P-C4' energy: -49.163
flat angles C4'-P-C4' energy: -61.144
flat angles P-C4'-P energy: -32.709
tors. eta vs tors. theta energy: -18.897
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 444
Temperature: 1.300000
Total energy: -459.666052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.666052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.306130 (E_RNA)
where:
Base-Base interactions energy: -255.136
where: short stacking energy: -130.500
Base-Backbone interact. energy: -0.568
local terms energy: -204.601198
where:
bonds (distance) C4'-P energy: -52.995
bonds (distance) P-C4' energy: -59.939
flat angles C4'-P-C4' energy: -51.765
flat angles P-C4'-P energy: -24.740
tors. eta vs tors. theta energy: -15.161
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -422.252126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.252126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.551773 (E_RNA)
where:
Base-Base interactions energy: -226.688
where: short stacking energy: -109.588
Base-Backbone interact. energy: 1.081
local terms energy: -196.945106
where:
bonds (distance) C4'-P energy: -54.603
bonds (distance) P-C4' energy: -54.963
flat angles C4'-P-C4' energy: -44.848
flat angles P-C4'-P energy: -36.390
tors. eta vs tors. theta energy: -6.141
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -1064.627421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.627421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.972481 (E_RNA)
where:
Base-Base interactions energy: -732.475
where: short stacking energy: -313.056
Base-Backbone interact. energy: -1.508
local terms energy: -330.989665
where:
bonds (distance) C4'-P energy: -67.906
bonds (distance) P-C4' energy: -60.816
flat angles C4'-P-C4' energy: -73.092
flat angles P-C4'-P energy: -44.561
tors. eta vs tors. theta energy: -84.615
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 445
Temperature: 0.950000
Total energy: -1023.319565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.319565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.625871 (E_RNA)
where:
Base-Base interactions energy: -672.391
where: short stacking energy: -302.171
Base-Backbone interact. energy: -1.131
local terms energy: -350.103707
where:
bonds (distance) C4'-P energy: -59.574
bonds (distance) P-C4' energy: -71.943
flat angles C4'-P-C4' energy: -68.956
flat angles P-C4'-P energy: -51.811
tors. eta vs tors. theta energy: -97.820
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 445
Temperature: 1.000000
Total energy: -927.627979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.627979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.841327 (E_RNA)
where:
Base-Base interactions energy: -589.559
where: short stacking energy: -251.764
Base-Backbone interact. energy: -0.279
local terms energy: -338.003774
where:
bonds (distance) C4'-P energy: -66.378
bonds (distance) P-C4' energy: -71.893
flat angles C4'-P-C4' energy: -68.526
flat angles P-C4'-P energy: -46.176
tors. eta vs tors. theta energy: -85.032
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 445
Temperature: 1.050000
Total energy: -873.152292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.152292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.595517 (E_RNA)
where:
Base-Base interactions energy: -545.433
where: short stacking energy: -276.448
Base-Backbone interact. energy: -0.390
local terms energy: -327.772590
where:
bonds (distance) C4'-P energy: -59.835
bonds (distance) P-C4' energy: -68.609
flat angles C4'-P-C4' energy: -69.711
flat angles P-C4'-P energy: -46.153
tors. eta vs tors. theta energy: -83.464
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 445
Temperature: 1.100000
Total energy: -611.627003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.627003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.657258 (E_RNA)
where:
Base-Base interactions energy: -339.612
where: short stacking energy: -188.890
Base-Backbone interact. energy: 0.254
local terms energy: -273.299075
where:
bonds (distance) C4'-P energy: -62.591
bonds (distance) P-C4' energy: -71.391
flat angles C4'-P-C4' energy: -54.650
flat angles P-C4'-P energy: -40.674
tors. eta vs tors. theta energy: -43.993
Dist. restrs. and SS energy: 1.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 445
Temperature: 1.150000
Total energy: -608.841309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.841309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.550269 (E_RNA)
where:
Base-Base interactions energy: -352.244
where: short stacking energy: -189.489
Base-Backbone interact. energy: -2.580
local terms energy: -254.727091
where:
bonds (distance) C4'-P energy: -62.102
bonds (distance) P-C4' energy: -66.967
flat angles C4'-P-C4' energy: -36.783
flat angles P-C4'-P energy: -43.598
tors. eta vs tors. theta energy: -45.276
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 445
Temperature: 1.200000
Total energy: -575.604254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.604254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.994093 (E_RNA)
where:
Base-Base interactions energy: -311.475
where: short stacking energy: -158.577
Base-Backbone interact. energy: -0.492
local terms energy: -264.026404
where:
bonds (distance) C4'-P energy: -56.428
bonds (distance) P-C4' energy: -67.195
flat angles C4'-P-C4' energy: -65.858
flat angles P-C4'-P energy: -38.932
tors. eta vs tors. theta energy: -35.614
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 445
Temperature: 1.250000
Total energy: -536.441561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.441561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.789331 (E_RNA)
where:
Base-Base interactions energy: -300.158
where: short stacking energy: -139.163
Base-Backbone interact. energy: -1.504
local terms energy: -235.127643
where:
bonds (distance) C4'-P energy: -51.615
bonds (distance) P-C4' energy: -67.892
flat angles C4'-P-C4' energy: -67.430
flat angles P-C4'-P energy: -30.668
tors. eta vs tors. theta energy: -17.523
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 445
Temperature: 1.300000
Total energy: -436.695849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.695849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.130663 (E_RNA)
where:
Base-Base interactions energy: -240.254
where: short stacking energy: -131.323
Base-Backbone interact. energy: -0.754
local terms energy: -196.122193
where:
bonds (distance) C4'-P energy: -47.756
bonds (distance) P-C4' energy: -60.105
flat angles C4'-P-C4' energy: -50.964
flat angles P-C4'-P energy: -24.495
tors. eta vs tors. theta energy: -12.802
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -442.694907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.694907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.672765 (E_RNA)
where:
Base-Base interactions energy: -236.301
where: short stacking energy: -117.573
Base-Backbone interact. energy: -0.105
local terms energy: -207.266570
where:
bonds (distance) C4'-P energy: -62.603
bonds (distance) P-C4' energy: -64.679
flat angles C4'-P-C4' energy: -63.149
flat angles P-C4'-P energy: -23.596
tors. eta vs tors. theta energy: 6.761
Dist. restrs. and SS energy: 0.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -1068.881379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.881379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.956227 (E_RNA)
where:
Base-Base interactions energy: -700.867
where: short stacking energy: -301.673
Base-Backbone interact. energy: -0.306
local terms energy: -367.782714
where:
bonds (distance) C4'-P energy: -65.824
bonds (distance) P-C4' energy: -76.411
flat angles C4'-P-C4' energy: -71.688
flat angles P-C4'-P energy: -53.301
tors. eta vs tors. theta energy: -100.559
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 446
Temperature: 0.950000
Total energy: -1034.481831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.481831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.537777 (E_RNA)
where:
Base-Base interactions energy: -686.152
where: short stacking energy: -314.238
Base-Backbone interact. energy: 2.146
local terms energy: -350.532492
where:
bonds (distance) C4'-P energy: -65.843
bonds (distance) P-C4' energy: -67.065
flat angles C4'-P-C4' energy: -75.248
flat angles P-C4'-P energy: -54.901
tors. eta vs tors. theta energy: -87.475
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 446
Temperature: 1.000000
Total energy: -973.828202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.828202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.619385 (E_RNA)
where:
Base-Base interactions energy: -637.239
where: short stacking energy: -307.819
Base-Backbone interact. energy: -0.466
local terms energy: -336.914338
where:
bonds (distance) C4'-P energy: -59.585
bonds (distance) P-C4' energy: -68.221
flat angles C4'-P-C4' energy: -71.533
flat angles P-C4'-P energy: -43.838
tors. eta vs tors. theta energy: -93.737
Dist. restrs. and SS energy: 0.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 446
Temperature: 1.050000
Total energy: -840.317218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.317218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.645681 (E_RNA)
where:
Base-Base interactions energy: -534.349
where: short stacking energy: -240.900
Base-Backbone interact. energy: -1.053
local terms energy: -305.243822
where:
bonds (distance) C4'-P energy: -62.917
bonds (distance) P-C4' energy: -58.766
flat angles C4'-P-C4' energy: -70.460
flat angles P-C4'-P energy: -38.356
tors. eta vs tors. theta energy: -74.745
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 446
Temperature: 1.100000
Total energy: -605.531567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.531567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.680899 (E_RNA)
where:
Base-Base interactions energy: -339.305
where: short stacking energy: -177.348
Base-Backbone interact. energy: -3.151
local terms energy: -263.225114
where:
bonds (distance) C4'-P energy: -67.373
bonds (distance) P-C4' energy: -59.534
flat angles C4'-P-C4' energy: -65.942
flat angles P-C4'-P energy: -35.289
tors. eta vs tors. theta energy: -35.088
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 446
Temperature: 1.150000
Total energy: -601.071133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.071133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.713028 (E_RNA)
where:
Base-Base interactions energy: -335.707
where: short stacking energy: -180.907
Base-Backbone interact. energy: -0.340
local terms energy: -265.666908
where:
bonds (distance) C4'-P energy: -69.212
bonds (distance) P-C4' energy: -49.885
flat angles C4'-P-C4' energy: -60.552
flat angles P-C4'-P energy: -44.398
tors. eta vs tors. theta energy: -41.620
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 446
Temperature: 1.200000
Total energy: -564.464103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.464103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.827172 (E_RNA)
where:
Base-Base interactions energy: -300.429
where: short stacking energy: -170.784
Base-Backbone interact. energy: 3.042
local terms energy: -267.441130
where:
bonds (distance) C4'-P energy: -62.181
bonds (distance) P-C4' energy: -69.928
flat angles C4'-P-C4' energy: -60.827
flat angles P-C4'-P energy: -36.482
tors. eta vs tors. theta energy: -38.023
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 446
Temperature: 1.250000
Total energy: -505.243047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.243047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.295824 (E_RNA)
where:
Base-Base interactions energy: -271.479
where: short stacking energy: -150.246
Base-Backbone interact. energy: -1.014
local terms energy: -232.803141
where:
bonds (distance) C4'-P energy: -53.285
bonds (distance) P-C4' energy: -55.856
flat angles C4'-P-C4' energy: -63.532
flat angles P-C4'-P energy: -38.050
tors. eta vs tors. theta energy: -22.080
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 446
Temperature: 1.300000
Total energy: -486.174331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.174331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.413288 (E_RNA)
where:
Base-Base interactions energy: -269.603
where: short stacking energy: -117.504
Base-Backbone interact. energy: -2.120
local terms energy: -214.690884
where:
bonds (distance) C4'-P energy: -59.199
bonds (distance) P-C4' energy: -69.416
flat angles C4'-P-C4' energy: -41.126
flat angles P-C4'-P energy: -33.063
tors. eta vs tors. theta energy: -11.888
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -437.427071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.427071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.905514 (E_RNA)
where:
Base-Base interactions energy: -223.143
where: short stacking energy: -113.563
Base-Backbone interact. energy: -1.158
local terms energy: -213.604543
where:
bonds (distance) C4'-P energy: -46.821
bonds (distance) P-C4' energy: -66.303
flat angles C4'-P-C4' energy: -48.443
flat angles P-C4'-P energy: -34.868
tors. eta vs tors. theta energy: -17.169
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -1057.573247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.573247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.114691 (E_RNA)
where:
Base-Base interactions energy: -691.339
where: short stacking energy: -306.510
Base-Backbone interact. energy: 0.143
local terms energy: -366.918093
where:
bonds (distance) C4'-P energy: -65.685
bonds (distance) P-C4' energy: -79.898
flat angles C4'-P-C4' energy: -70.685
flat angles P-C4'-P energy: -49.118
tors. eta vs tors. theta energy: -101.531
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 447
Temperature: 0.950000
Total energy: -1043.013339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.013339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.138299 (E_RNA)
where:
Base-Base interactions energy: -698.259
where: short stacking energy: -308.448
Base-Backbone interact. energy: 3.679
local terms energy: -348.558594
where:
bonds (distance) C4'-P energy: -61.126
bonds (distance) P-C4' energy: -72.196
flat angles C4'-P-C4' energy: -82.184
flat angles P-C4'-P energy: -47.984
tors. eta vs tors. theta energy: -85.069
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 447
Temperature: 1.000000
Total energy: -971.124211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.124211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.447625 (E_RNA)
where:
Base-Base interactions energy: -632.406
where: short stacking energy: -279.915
Base-Backbone interact. energy: -1.075
local terms energy: -337.966976
where:
bonds (distance) C4'-P energy: -63.188
bonds (distance) P-C4' energy: -62.268
flat angles C4'-P-C4' energy: -75.270
flat angles P-C4'-P energy: -53.083
tors. eta vs tors. theta energy: -84.158
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 447
Temperature: 1.050000
Total energy: -817.656327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.656327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.898383 (E_RNA)
where:
Base-Base interactions energy: -506.777
where: short stacking energy: -218.462
Base-Backbone interact. energy: -1.110
local terms energy: -310.011779
where:
bonds (distance) C4'-P energy: -68.734
bonds (distance) P-C4' energy: -68.637
flat angles C4'-P-C4' energy: -66.954
flat angles P-C4'-P energy: -45.482
tors. eta vs tors. theta energy: -60.206
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 447
Temperature: 1.100000
Total energy: -653.893973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.893973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.984922 (E_RNA)
where:
Base-Base interactions energy: -358.492
where: short stacking energy: -195.477
Base-Backbone interact. energy: -3.815
local terms energy: -291.677267
where:
bonds (distance) C4'-P energy: -63.028
bonds (distance) P-C4' energy: -56.293
flat angles C4'-P-C4' energy: -72.153
flat angles P-C4'-P energy: -43.280
tors. eta vs tors. theta energy: -56.923
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 447
Temperature: 1.150000
Total energy: -593.942873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.942873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.383718 (E_RNA)
where:
Base-Base interactions energy: -318.193
where: short stacking energy: -170.905
Base-Backbone interact. energy: -0.017
local terms energy: -276.173109
where:
bonds (distance) C4'-P energy: -67.060
bonds (distance) P-C4' energy: -63.094
flat angles C4'-P-C4' energy: -66.544
flat angles P-C4'-P energy: -39.855
tors. eta vs tors. theta energy: -39.619
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 447
Temperature: 1.200000
Total energy: -594.059225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.059225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.168738 (E_RNA)
where:
Base-Base interactions energy: -341.774
where: short stacking energy: -176.460
Base-Backbone interact. energy: 1.703
local terms energy: -254.097855
where:
bonds (distance) C4'-P energy: -61.806
bonds (distance) P-C4' energy: -60.510
flat angles C4'-P-C4' energy: -61.414
flat angles P-C4'-P energy: -31.994
tors. eta vs tors. theta energy: -38.374
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 447
Temperature: 1.250000
Total energy: -486.530781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.530781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.597893 (E_RNA)
where:
Base-Base interactions energy: -251.267
where: short stacking energy: -106.875
Base-Backbone interact. energy: 0.583
local terms energy: -235.913761
where:
bonds (distance) C4'-P energy: -63.634
bonds (distance) P-C4' energy: -58.768
flat angles C4'-P-C4' energy: -56.326
flat angles P-C4'-P energy: -43.725
tors. eta vs tors. theta energy: -13.461
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 447
Temperature: 1.300000
Total energy: -459.746345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.746345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.071852 (E_RNA)
where:
Base-Base interactions energy: -250.708
where: short stacking energy: -121.374
Base-Backbone interact. energy: -0.795
local terms energy: -208.568448
where:
bonds (distance) C4'-P energy: -58.366
bonds (distance) P-C4' energy: -54.615
flat angles C4'-P-C4' energy: -42.438
flat angles P-C4'-P energy: -41.638
tors. eta vs tors. theta energy: -11.512
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -436.978835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.978835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.078815 (E_RNA)
where:
Base-Base interactions energy: -233.928
where: short stacking energy: -118.163
Base-Backbone interact. energy: 0.711
local terms energy: -203.861759
where:
bonds (distance) C4'-P energy: -44.573
bonds (distance) P-C4' energy: -70.223
flat angles C4'-P-C4' energy: -57.460
flat angles P-C4'-P energy: -25.825
tors. eta vs tors. theta energy: -5.781
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -1082.244131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.244131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.375386 (E_RNA)
where:
Base-Base interactions energy: -722.469
where: short stacking energy: -321.124
Base-Backbone interact. energy: -0.052
local terms energy: -359.853664
where:
bonds (distance) C4'-P energy: -65.085
bonds (distance) P-C4' energy: -68.330
flat angles C4'-P-C4' energy: -80.596
flat angles P-C4'-P energy: -52.312
tors. eta vs tors. theta energy: -93.531
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 448
Temperature: 0.950000
Total energy: -1036.128727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.128727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.146325 (E_RNA)
where:
Base-Base interactions energy: -681.033
where: short stacking energy: -316.317
Base-Backbone interact. energy: 2.067
local terms energy: -357.180307
where:
bonds (distance) C4'-P energy: -65.179
bonds (distance) P-C4' energy: -69.372
flat angles C4'-P-C4' energy: -78.015
flat angles P-C4'-P energy: -52.124
tors. eta vs tors. theta energy: -92.490
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 448
Temperature: 1.000000
Total energy: -964.669476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.669476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.272165 (E_RNA)
where:
Base-Base interactions energy: -617.355
where: short stacking energy: -287.903
Base-Backbone interact. energy: 0.677
local terms energy: -348.593531
where:
bonds (distance) C4'-P energy: -64.683
bonds (distance) P-C4' energy: -66.242
flat angles C4'-P-C4' energy: -80.689
flat angles P-C4'-P energy: -42.978
tors. eta vs tors. theta energy: -94.002
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 448
Temperature: 1.050000
Total energy: -877.041367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.041367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.168211 (E_RNA)
where:
Base-Base interactions energy: -563.706
where: short stacking energy: -263.426
Base-Backbone interact. energy: 1.198
local terms energy: -314.659884
where:
bonds (distance) C4'-P energy: -64.582
bonds (distance) P-C4' energy: -65.882
flat angles C4'-P-C4' energy: -64.349
flat angles P-C4'-P energy: -45.417
tors. eta vs tors. theta energy: -74.431
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 448
Temperature: 1.100000
Total energy: -640.421071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.421071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.578255 (E_RNA)
where:
Base-Base interactions energy: -355.777
where: short stacking energy: -172.784
Base-Backbone interact. energy: -0.223
local terms energy: -284.578983
where:
bonds (distance) C4'-P energy: -66.332
bonds (distance) P-C4' energy: -62.706
flat angles C4'-P-C4' energy: -73.936
flat angles P-C4'-P energy: -39.932
tors. eta vs tors. theta energy: -41.673
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 448
Temperature: 1.150000
Total energy: -555.162446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.162446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.367481 (E_RNA)
where:
Base-Base interactions energy: -326.295
where: short stacking energy: -169.309
Base-Backbone interact. energy: 1.089
local terms energy: -230.161985
where:
bonds (distance) C4'-P energy: -62.604
bonds (distance) P-C4' energy: -66.582
flat angles C4'-P-C4' energy: -53.115
flat angles P-C4'-P energy: -25.338
tors. eta vs tors. theta energy: -22.523
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 448
Temperature: 1.200000
Total energy: -561.463841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.463841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.379084 (E_RNA)
where:
Base-Base interactions energy: -315.517
where: short stacking energy: -139.860
Base-Backbone interact. energy: -0.520
local terms energy: -246.342527
where:
bonds (distance) C4'-P energy: -52.823
bonds (distance) P-C4' energy: -65.199
flat angles C4'-P-C4' energy: -71.624
flat angles P-C4'-P energy: -37.648
tors. eta vs tors. theta energy: -19.050
Dist. restrs. and SS energy: 0.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 448
Temperature: 1.250000
Total energy: -494.064220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.064220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.701529 (E_RNA)
where:
Base-Base interactions energy: -266.081
where: short stacking energy: -137.656
Base-Backbone interact. energy: -1.343
local terms energy: -227.277581
where:
bonds (distance) C4'-P energy: -57.202
bonds (distance) P-C4' energy: -71.712
flat angles C4'-P-C4' energy: -53.307
flat angles P-C4'-P energy: -23.479
tors. eta vs tors. theta energy: -21.577
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 448
Temperature: 1.300000
Total energy: -454.339583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.339583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.699825 (E_RNA)
where:
Base-Base interactions energy: -252.545
where: short stacking energy: -96.334
Base-Backbone interact. energy: 0.837
local terms energy: -202.991551
where:
bonds (distance) C4'-P energy: -53.947
bonds (distance) P-C4' energy: -53.590
flat angles C4'-P-C4' energy: -61.283
flat angles P-C4'-P energy: -33.728
tors. eta vs tors. theta energy: -0.443
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -416.451172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.451172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.960559 (E_RNA)
where:
Base-Base interactions energy: -229.599
where: short stacking energy: -109.542
Base-Backbone interact. energy: -0.122
local terms energy: -187.239255
where:
bonds (distance) C4'-P energy: -49.969
bonds (distance) P-C4' energy: -55.353
flat angles C4'-P-C4' energy: -41.681
flat angles P-C4'-P energy: -41.055
tors. eta vs tors. theta energy: 0.818
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -1059.332243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.332243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.340009 (E_RNA)
where:
Base-Base interactions energy: -700.937
where: short stacking energy: -304.823
Base-Backbone interact. energy: -1.244
local terms energy: -357.159095
where:
bonds (distance) C4'-P energy: -72.698
bonds (distance) P-C4' energy: -68.848
flat angles C4'-P-C4' energy: -75.552
flat angles P-C4'-P energy: -50.374
tors. eta vs tors. theta energy: -89.687
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 449
Temperature: 0.950000
Total energy: -1024.568260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.568260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.817692 (E_RNA)
where:
Base-Base interactions energy: -687.720
where: short stacking energy: -282.397
Base-Backbone interact. energy: 0.019
local terms energy: -337.117539
where:
bonds (distance) C4'-P energy: -63.161
bonds (distance) P-C4' energy: -72.400
flat angles C4'-P-C4' energy: -76.205
flat angles P-C4'-P energy: -41.196
tors. eta vs tors. theta energy: -84.155
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 449
Temperature: 1.000000
Total energy: -936.838900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.838900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.199491 (E_RNA)
where:
Base-Base interactions energy: -610.001
where: short stacking energy: -278.714
Base-Backbone interact. energy: -1.070
local terms energy: -326.128645
where:
bonds (distance) C4'-P energy: -64.042
bonds (distance) P-C4' energy: -61.037
flat angles C4'-P-C4' energy: -70.680
flat angles P-C4'-P energy: -43.004
tors. eta vs tors. theta energy: -87.365
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 449
Temperature: 1.050000
Total energy: -847.846740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.846740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.106081 (E_RNA)
where:
Base-Base interactions energy: -531.481
where: short stacking energy: -238.698
Base-Backbone interact. energy: 0.928
local terms energy: -317.553397
where:
bonds (distance) C4'-P energy: -72.067
bonds (distance) P-C4' energy: -57.803
flat angles C4'-P-C4' energy: -78.186
flat angles P-C4'-P energy: -41.321
tors. eta vs tors. theta energy: -68.176
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 449
Temperature: 1.100000
Total energy: -627.393657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.393657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.643807 (E_RNA)
where:
Base-Base interactions energy: -364.965
where: short stacking energy: -182.560
Base-Backbone interact. energy: -0.574
local terms energy: -262.105059
where:
bonds (distance) C4'-P energy: -54.983
bonds (distance) P-C4' energy: -64.908
flat angles C4'-P-C4' energy: -69.805
flat angles P-C4'-P energy: -34.206
tors. eta vs tors. theta energy: -38.204
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 449
Temperature: 1.150000
Total energy: -562.884539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.884539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.133861 (E_RNA)
where:
Base-Base interactions energy: -287.732
where: short stacking energy: -157.495
Base-Backbone interact. energy: -2.167
local terms energy: -273.234851
where:
bonds (distance) C4'-P energy: -58.276
bonds (distance) P-C4' energy: -73.471
flat angles C4'-P-C4' energy: -64.002
flat angles P-C4'-P energy: -46.677
tors. eta vs tors. theta energy: -30.809
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 449
Temperature: 1.200000
Total energy: -583.541726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.541726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.934174 (E_RNA)
where:
Base-Base interactions energy: -334.547
where: short stacking energy: -158.904
Base-Backbone interact. energy: 3.843
local terms energy: -253.229613
where:
bonds (distance) C4'-P energy: -65.028
bonds (distance) P-C4' energy: -63.576
flat angles C4'-P-C4' energy: -61.289
flat angles P-C4'-P energy: -40.390
tors. eta vs tors. theta energy: -22.946
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 449
Temperature: 1.250000
Total energy: -491.121519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.121519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.384010 (E_RNA)
where:
Base-Base interactions energy: -260.523
where: short stacking energy: -134.394
Base-Backbone interact. energy: -1.099
local terms energy: -229.762723
where:
bonds (distance) C4'-P energy: -50.180
bonds (distance) P-C4' energy: -60.554
flat angles C4'-P-C4' energy: -62.815
flat angles P-C4'-P energy: -36.693
tors. eta vs tors. theta energy: -19.521
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 449
Temperature: 1.300000
Total energy: -467.152758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.152758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.466845 (E_RNA)
where:
Base-Base interactions energy: -248.242
where: short stacking energy: -127.009
Base-Backbone interact. energy: 0.033
local terms energy: -219.257180
where:
bonds (distance) C4'-P energy: -59.180
bonds (distance) P-C4' energy: -65.349
flat angles C4'-P-C4' energy: -56.938
flat angles P-C4'-P energy: -31.579
tors. eta vs tors. theta energy: -6.212
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -426.672273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.672273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.249440 (E_RNA)
where:
Base-Base interactions energy: -234.786
where: short stacking energy: -111.133
Base-Backbone interact. energy: 0.104
local terms energy: -192.567969
where:
bonds (distance) C4'-P energy: -46.746
bonds (distance) P-C4' energy: -75.669
flat angles C4'-P-C4' energy: -41.624
flat angles P-C4'-P energy: -20.255
tors. eta vs tors. theta energy: -8.274
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -1066.534562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.534562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.887287 (E_RNA)
where:
Base-Base interactions energy: -721.803
where: short stacking energy: -326.423
Base-Backbone interact. energy: 0.333
local terms energy: -345.417344
where:
bonds (distance) C4'-P energy: -64.272
bonds (distance) P-C4' energy: -71.867
flat angles C4'-P-C4' energy: -71.060
flat angles P-C4'-P energy: -48.433
tors. eta vs tors. theta energy: -89.785
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 450
Temperature: 0.950000
Total energy: -1026.645577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.645577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.822256 (E_RNA)
where:
Base-Base interactions energy: -696.710
where: short stacking energy: -292.997
Base-Backbone interact. energy: 1.379
local terms energy: -331.491628
where:
bonds (distance) C4'-P energy: -62.490
bonds (distance) P-C4' energy: -64.374
flat angles C4'-P-C4' energy: -78.834
flat angles P-C4'-P energy: -41.783
tors. eta vs tors. theta energy: -84.011
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 450
Temperature: 1.000000
Total energy: -958.492852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.492852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.818688 (E_RNA)
where:
Base-Base interactions energy: -621.062
where: short stacking energy: -265.918
Base-Backbone interact. energy: -0.962
local terms energy: -336.794132
where:
bonds (distance) C4'-P energy: -62.125
bonds (distance) P-C4' energy: -60.379
flat angles C4'-P-C4' energy: -68.144
flat angles P-C4'-P energy: -54.175
tors. eta vs tors. theta energy: -91.972
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 450
Temperature: 1.050000
Total energy: -838.414786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.414786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.626806 (E_RNA)
where:
Base-Base interactions energy: -535.024
where: short stacking energy: -244.841
Base-Backbone interact. energy: -0.974
local terms energy: -302.628798
where:
bonds (distance) C4'-P energy: -60.994
bonds (distance) P-C4' energy: -62.818
flat angles C4'-P-C4' energy: -68.859
flat angles P-C4'-P energy: -44.740
tors. eta vs tors. theta energy: -65.218
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 450
Temperature: 1.100000
Total energy: -633.571165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.571165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.897387 (E_RNA)
where:
Base-Base interactions energy: -358.967
where: short stacking energy: -175.835
Base-Backbone interact. energy: 0.983
local terms energy: -275.913177
where:
bonds (distance) C4'-P energy: -65.934
bonds (distance) P-C4' energy: -66.562
flat angles C4'-P-C4' energy: -68.541
flat angles P-C4'-P energy: -39.596
tors. eta vs tors. theta energy: -35.280
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 450
Temperature: 1.150000
Total energy: -614.609532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.609532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.970509 (E_RNA)
where:
Base-Base interactions energy: -371.262
where: short stacking energy: -164.516
Base-Backbone interact. energy: 0.249
local terms energy: -244.957642
where:
bonds (distance) C4'-P energy: -59.635
bonds (distance) P-C4' energy: -60.377
flat angles C4'-P-C4' energy: -65.007
flat angles P-C4'-P energy: -32.870
tors. eta vs tors. theta energy: -27.069
Dist. restrs. and SS energy: 1.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 450
Temperature: 1.200000
Total energy: -507.698355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.698355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.098991 (E_RNA)
where:
Base-Base interactions energy: -285.890
where: short stacking energy: -145.632
Base-Backbone interact. energy: -2.089
local terms energy: -220.120644
where:
bonds (distance) C4'-P energy: -58.196
bonds (distance) P-C4' energy: -57.329
flat angles C4'-P-C4' energy: -56.294
flat angles P-C4'-P energy: -29.343
tors. eta vs tors. theta energy: -18.958
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 450
Temperature: 1.250000
Total energy: -445.648949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.648949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.315861 (E_RNA)
where:
Base-Base interactions energy: -229.126
where: short stacking energy: -105.048
Base-Backbone interact. energy: -1.117
local terms energy: -220.073230
where:
bonds (distance) C4'-P energy: -54.493
bonds (distance) P-C4' energy: -62.377
flat angles C4'-P-C4' energy: -67.808
flat angles P-C4'-P energy: -24.429
tors. eta vs tors. theta energy: -10.967
Dist. restrs. and SS energy: 4.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 450
Temperature: 1.300000
Total energy: -462.387445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.387445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.584856 (E_RNA)
where:
Base-Base interactions energy: -246.778
where: short stacking energy: -125.482
Base-Backbone interact. energy: -2.278
local terms energy: -213.528942
where:
bonds (distance) C4'-P energy: -45.161
bonds (distance) P-C4' energy: -62.502
flat angles C4'-P-C4' energy: -48.783
flat angles P-C4'-P energy: -33.684
tors. eta vs tors. theta energy: -23.399
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -429.699423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.699423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.425457 (E_RNA)
where:
Base-Base interactions energy: -237.721
where: short stacking energy: -111.595
Base-Backbone interact. energy: -0.340
local terms energy: -192.363916
where:
bonds (distance) C4'-P energy: -45.998
bonds (distance) P-C4' energy: -58.712
flat angles C4'-P-C4' energy: -50.236
flat angles P-C4'-P energy: -33.519
tors. eta vs tors. theta energy: -3.899
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -1059.644206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.644206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.824499 (E_RNA)
where:
Base-Base interactions energy: -709.601
where: short stacking energy: -290.805
Base-Backbone interact. energy: -0.127
local terms energy: -350.096743
where:
bonds (distance) C4'-P energy: -67.822
bonds (distance) P-C4' energy: -73.483
flat angles C4'-P-C4' energy: -81.299
flat angles P-C4'-P energy: -43.726
tors. eta vs tors. theta energy: -83.767
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 451
Temperature: 0.950000
Total energy: -978.511362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.511362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.498921 (E_RNA)
where:
Base-Base interactions energy: -619.177
where: short stacking energy: -280.884
Base-Backbone interact. energy: -2.104
local terms energy: -358.217836
where:
bonds (distance) C4'-P energy: -70.894
bonds (distance) P-C4' energy: -66.324
flat angles C4'-P-C4' energy: -74.711
flat angles P-C4'-P energy: -61.452
tors. eta vs tors. theta energy: -84.838
Dist. restrs. and SS energy: 0.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 451
Temperature: 1.000000
Total energy: -964.870508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.870508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.015530 (E_RNA)
where:
Base-Base interactions energy: -635.842
where: short stacking energy: -288.442
Base-Backbone interact. energy: -2.870
local terms energy: -326.303469
where:
bonds (distance) C4'-P energy: -67.206
bonds (distance) P-C4' energy: -59.599
flat angles C4'-P-C4' energy: -69.631
flat angles P-C4'-P energy: -38.215
tors. eta vs tors. theta energy: -91.651
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 451
Temperature: 1.050000
Total energy: -833.958242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.958242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.203428 (E_RNA)
where:
Base-Base interactions energy: -513.141
where: short stacking energy: -245.221
Base-Backbone interact. energy: 0.012
local terms energy: -321.074942
where:
bonds (distance) C4'-P energy: -50.905
bonds (distance) P-C4' energy: -67.347
flat angles C4'-P-C4' energy: -73.123
flat angles P-C4'-P energy: -52.785
tors. eta vs tors. theta energy: -76.914
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 451
Temperature: 1.100000
Total energy: -694.941263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.941263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.071806 (E_RNA)
where:
Base-Base interactions energy: -400.307
where: short stacking energy: -181.484
Base-Backbone interact. energy: 1.077
local terms energy: -295.841873
where:
bonds (distance) C4'-P energy: -70.028
bonds (distance) P-C4' energy: -59.229
flat angles C4'-P-C4' energy: -67.688
flat angles P-C4'-P energy: -46.386
tors. eta vs tors. theta energy: -52.511
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 451
Temperature: 1.150000
Total energy: -542.619696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.619696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.746127 (E_RNA)
where:
Base-Base interactions energy: -306.209
where: short stacking energy: -145.738
Base-Backbone interact. energy: -1.952
local terms energy: -234.584532
where:
bonds (distance) C4'-P energy: -54.359
bonds (distance) P-C4' energy: -69.781
flat angles C4'-P-C4' energy: -54.143
flat angles P-C4'-P energy: -41.005
tors. eta vs tors. theta energy: -15.297
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 451
Temperature: 1.200000
Total energy: -567.109666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.109666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.269115 (E_RNA)
where:
Base-Base interactions energy: -317.132
where: short stacking energy: -138.219
Base-Backbone interact. energy: -0.199
local terms energy: -249.937237
where:
bonds (distance) C4'-P energy: -73.263
bonds (distance) P-C4' energy: -56.296
flat angles C4'-P-C4' energy: -59.223
flat angles P-C4'-P energy: -39.150
tors. eta vs tors. theta energy: -22.005
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 451
Temperature: 1.250000
Total energy: -437.729089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.729089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.044834 (E_RNA)
where:
Base-Base interactions energy: -236.381
where: short stacking energy: -105.687
Base-Backbone interact. energy: -2.757
local terms energy: -198.907561
where:
bonds (distance) C4'-P energy: -48.508
bonds (distance) P-C4' energy: -63.254
flat angles C4'-P-C4' energy: -54.959
flat angles P-C4'-P energy: -37.168
tors. eta vs tors. theta energy: 4.981
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 451
Temperature: 1.300000
Total energy: -448.940225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.940225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.003398 (E_RNA)
where:
Base-Base interactions energy: -239.433
where: short stacking energy: -112.074
Base-Backbone interact. energy: 0.622
local terms energy: -210.192108
where:
bonds (distance) C4'-P energy: -56.031
bonds (distance) P-C4' energy: -61.148
flat angles C4'-P-C4' energy: -56.366
flat angles P-C4'-P energy: -30.994
tors. eta vs tors. theta energy: -5.654
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -422.632676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.632676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.024285 (E_RNA)
where:
Base-Base interactions energy: -213.445
where: short stacking energy: -95.072
Base-Backbone interact. energy: -1.393
local terms energy: -208.186708
where:
bonds (distance) C4'-P energy: -49.507
bonds (distance) P-C4' energy: -54.380
flat angles C4'-P-C4' energy: -67.672
flat angles P-C4'-P energy: -28.000
tors. eta vs tors. theta energy: -8.627
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -1029.140162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.140162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.784803 (E_RNA)
where:
Base-Base interactions energy: -672.040
where: short stacking energy: -311.161
Base-Backbone interact. energy: -2.037
local terms energy: -355.707875
where:
bonds (distance) C4'-P energy: -72.347
bonds (distance) P-C4' energy: -66.288
flat angles C4'-P-C4' energy: -71.427
flat angles P-C4'-P energy: -58.995
tors. eta vs tors. theta energy: -86.651
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 452
Temperature: 0.950000
Total energy: -998.987971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.987971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.424479 (E_RNA)
where:
Base-Base interactions energy: -644.944
where: short stacking energy: -298.436
Base-Backbone interact. energy: -3.239
local terms energy: -351.241894
where:
bonds (distance) C4'-P energy: -62.660
bonds (distance) P-C4' energy: -69.181
flat angles C4'-P-C4' energy: -79.001
flat angles P-C4'-P energy: -45.026
tors. eta vs tors. theta energy: -95.374
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 452
Temperature: 1.000000
Total energy: -966.255771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.255771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.705496 (E_RNA)
where:
Base-Base interactions energy: -641.409
where: short stacking energy: -279.150
Base-Backbone interact. energy: 0.494
local terms energy: -325.790876
where:
bonds (distance) C4'-P energy: -67.121
bonds (distance) P-C4' energy: -60.264
flat angles C4'-P-C4' energy: -64.371
flat angles P-C4'-P energy: -52.072
tors. eta vs tors. theta energy: -81.964
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 452
Temperature: 1.050000
Total energy: -829.534005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.534005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.680563 (E_RNA)
where:
Base-Base interactions energy: -554.006
where: short stacking energy: -247.660
Base-Backbone interact. energy: 1.084
local terms energy: -276.758614
where:
bonds (distance) C4'-P energy: -43.592
bonds (distance) P-C4' energy: -63.506
flat angles C4'-P-C4' energy: -71.677
flat angles P-C4'-P energy: -43.229
tors. eta vs tors. theta energy: -54.755
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 452
Temperature: 1.100000
Total energy: -696.519113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.519113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.618249 (E_RNA)
where:
Base-Base interactions energy: -427.654
where: short stacking energy: -202.138
Base-Backbone interact. energy: -0.917
local terms energy: -268.047198
where:
bonds (distance) C4'-P energy: -56.685
bonds (distance) P-C4' energy: -59.097
flat angles C4'-P-C4' energy: -59.285
flat angles P-C4'-P energy: -40.328
tors. eta vs tors. theta energy: -52.652
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 452
Temperature: 1.150000
Total energy: -554.456352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.456352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.787970 (E_RNA)
where:
Base-Base interactions energy: -286.528
where: short stacking energy: -138.534
Base-Backbone interact. energy: -1.511
local terms energy: -266.749453
where:
bonds (distance) C4'-P energy: -63.588
bonds (distance) P-C4' energy: -69.167
flat angles C4'-P-C4' energy: -58.318
flat angles P-C4'-P energy: -43.389
tors. eta vs tors. theta energy: -32.287
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 452
Temperature: 1.200000
Total energy: -496.625009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.625009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.722631 (E_RNA)
where:
Base-Base interactions energy: -262.640
where: short stacking energy: -130.821
Base-Backbone interact. energy: 1.374
local terms energy: -235.456303
where:
bonds (distance) C4'-P energy: -48.429
bonds (distance) P-C4' energy: -69.651
flat angles C4'-P-C4' energy: -57.131
flat angles P-C4'-P energy: -38.723
tors. eta vs tors. theta energy: -21.523
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 452
Temperature: 1.250000
Total energy: -450.198105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.198105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.482924 (E_RNA)
where:
Base-Base interactions energy: -231.496
where: short stacking energy: -106.988
Base-Backbone interact. energy: -1.548
local terms energy: -217.439035
where:
bonds (distance) C4'-P energy: -50.794
bonds (distance) P-C4' energy: -59.824
flat angles C4'-P-C4' energy: -56.258
flat angles P-C4'-P energy: -36.523
tors. eta vs tors. theta energy: -14.040
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 452
Temperature: 1.300000
Total energy: -484.688521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.688521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.976913 (E_RNA)
where:
Base-Base interactions energy: -281.558
where: short stacking energy: -122.001
Base-Backbone interact. energy: 1.564
local terms energy: -204.983431
where:
bonds (distance) C4'-P energy: -53.574
bonds (distance) P-C4' energy: -64.318
flat angles C4'-P-C4' energy: -54.266
flat angles P-C4'-P energy: -26.755
tors. eta vs tors. theta energy: -6.070
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -445.204486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.204486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.642894 (E_RNA)
where:
Base-Base interactions energy: -236.806
where: short stacking energy: -116.609
Base-Backbone interact. energy: -2.297
local terms energy: -206.540329
where:
bonds (distance) C4'-P energy: -52.433
bonds (distance) P-C4' energy: -49.107
flat angles C4'-P-C4' energy: -53.705
flat angles P-C4'-P energy: -33.246
tors. eta vs tors. theta energy: -18.050
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -1051.428248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.428248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.528925 (E_RNA)
where:
Base-Base interactions energy: -735.957
where: short stacking energy: -306.587
Base-Backbone interact. energy: 1.122
local terms energy: -316.693191
where:
bonds (distance) C4'-P energy: -61.655
bonds (distance) P-C4' energy: -60.232
flat angles C4'-P-C4' energy: -70.776
flat angles P-C4'-P energy: -45.246
tors. eta vs tors. theta energy: -78.785
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 453
Temperature: 0.950000
Total energy: -990.406326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.406326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.532896 (E_RNA)
where:
Base-Base interactions energy: -652.285
where: short stacking energy: -301.029
Base-Backbone interact. energy: -0.940
local terms energy: -337.307967
where:
bonds (distance) C4'-P energy: -65.688
bonds (distance) P-C4' energy: -62.847
flat angles C4'-P-C4' energy: -78.860
flat angles P-C4'-P energy: -45.527
tors. eta vs tors. theta energy: -84.387
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 453
Temperature: 1.000000
Total energy: -923.577056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.577056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.640433 (E_RNA)
where:
Base-Base interactions energy: -618.575
where: short stacking energy: -265.316
Base-Backbone interact. energy: -1.275
local terms energy: -303.791196
where:
bonds (distance) C4'-P energy: -40.752
bonds (distance) P-C4' energy: -59.056
flat angles C4'-P-C4' energy: -78.211
flat angles P-C4'-P energy: -47.840
tors. eta vs tors. theta energy: -77.933
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 453
Temperature: 1.050000
Total energy: -857.513634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.513634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.540334 (E_RNA)
where:
Base-Base interactions energy: -547.253
where: short stacking energy: -256.444
Base-Backbone interact. energy: -0.595
local terms energy: -309.692717
where:
bonds (distance) C4'-P energy: -50.936
bonds (distance) P-C4' energy: -65.285
flat angles C4'-P-C4' energy: -71.286
flat angles P-C4'-P energy: -59.275
tors. eta vs tors. theta energy: -62.911
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 453
Temperature: 1.100000
Total energy: -694.306014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.306014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.905178 (E_RNA)
where:
Base-Base interactions energy: -427.771
where: short stacking energy: -189.016
Base-Backbone interact. energy: 5.689
local terms energy: -272.823052
where:
bonds (distance) C4'-P energy: -66.740
bonds (distance) P-C4' energy: -65.372
flat angles C4'-P-C4' energy: -68.799
flat angles P-C4'-P energy: -36.895
tors. eta vs tors. theta energy: -35.017
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 453
Temperature: 1.150000
Total energy: -531.470505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.470505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.065372 (E_RNA)
where:
Base-Base interactions energy: -294.167
where: short stacking energy: -143.393
Base-Backbone interact. energy: 5.835
local terms energy: -243.734184
where:
bonds (distance) C4'-P energy: -70.863
bonds (distance) P-C4' energy: -66.769
flat angles C4'-P-C4' energy: -49.547
flat angles P-C4'-P energy: -40.458
tors. eta vs tors. theta energy: -16.097
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 453
Temperature: 1.200000
Total energy: -530.616717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.616717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.968959 (E_RNA)
where:
Base-Base interactions energy: -292.745
where: short stacking energy: -161.753
Base-Backbone interact. energy: 0.568
local terms energy: -238.792202
where:
bonds (distance) C4'-P energy: -50.873
bonds (distance) P-C4' energy: -62.640
flat angles C4'-P-C4' energy: -74.718
flat angles P-C4'-P energy: -24.435
tors. eta vs tors. theta energy: -26.126
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 453
Temperature: 1.250000
Total energy: -504.573604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.573604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.822804 (E_RNA)
where:
Base-Base interactions energy: -273.915
where: short stacking energy: -134.655
Base-Backbone interact. energy: -0.492
local terms energy: -230.416418
where:
bonds (distance) C4'-P energy: -50.820
bonds (distance) P-C4' energy: -68.656
flat angles C4'-P-C4' energy: -60.762
flat angles P-C4'-P energy: -39.699
tors. eta vs tors. theta energy: -10.480
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 453
Temperature: 1.300000
Total energy: -427.609298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.609298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.577001 (E_RNA)
where:
Base-Base interactions energy: -221.112
where: short stacking energy: -103.889
Base-Backbone interact. energy: -2.079
local terms energy: -205.386088
where:
bonds (distance) C4'-P energy: -50.924
bonds (distance) P-C4' energy: -56.280
flat angles C4'-P-C4' energy: -64.493
flat angles P-C4'-P energy: -32.644
tors. eta vs tors. theta energy: -1.045
Dist. restrs. and SS energy: 0.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -431.374958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.374958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.463522 (E_RNA)
where:
Base-Base interactions energy: -215.860
where: short stacking energy: -99.583
Base-Backbone interact. energy: 1.292
local terms energy: -216.895949
where:
bonds (distance) C4'-P energy: -55.727
bonds (distance) P-C4' energy: -63.564
flat angles C4'-P-C4' energy: -59.132
flat angles P-C4'-P energy: -26.267
tors. eta vs tors. theta energy: -12.206
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -1025.636912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.636912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.664350 (E_RNA)
where:
Base-Base interactions energy: -665.039
where: short stacking energy: -315.404
Base-Backbone interact. energy: -0.192
local terms energy: -360.433160
where:
bonds (distance) C4'-P energy: -74.627
bonds (distance) P-C4' energy: -61.651
flat angles C4'-P-C4' energy: -76.561
flat angles P-C4'-P energy: -50.407
tors. eta vs tors. theta energy: -97.187
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 454
Temperature: 0.950000
Total energy: -997.356077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.356077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.564439 (E_RNA)
where:
Base-Base interactions energy: -652.303
where: short stacking energy: -288.894
Base-Backbone interact. energy: 0.484
local terms energy: -345.745394
where:
bonds (distance) C4'-P energy: -71.081
bonds (distance) P-C4' energy: -65.413
flat angles C4'-P-C4' energy: -68.299
flat angles P-C4'-P energy: -60.167
tors. eta vs tors. theta energy: -80.786
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 454
Temperature: 1.000000
Total energy: -918.494520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.494520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.569282 (E_RNA)
where:
Base-Base interactions energy: -611.061
where: short stacking energy: -257.714
Base-Backbone interact. energy: -1.534
local terms energy: -305.974976
where:
bonds (distance) C4'-P energy: -58.802
bonds (distance) P-C4' energy: -66.664
flat angles C4'-P-C4' energy: -73.781
flat angles P-C4'-P energy: -34.966
tors. eta vs tors. theta energy: -71.762
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 454
Temperature: 1.050000
Total energy: -806.916781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.916781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.057733 (E_RNA)
where:
Base-Base interactions energy: -494.543
where: short stacking energy: -224.978
Base-Backbone interact. energy: -2.154
local terms energy: -310.360496
where:
bonds (distance) C4'-P energy: -67.017
bonds (distance) P-C4' energy: -70.084
flat angles C4'-P-C4' energy: -66.440
flat angles P-C4'-P energy: -45.924
tors. eta vs tors. theta energy: -60.897
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 454
Temperature: 1.100000
Total energy: -737.843522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.843522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.427959 (E_RNA)
where:
Base-Base interactions energy: -439.688
where: short stacking energy: -208.012
Base-Backbone interact. energy: -2.438
local terms energy: -296.302244
where:
bonds (distance) C4'-P energy: -65.952
bonds (distance) P-C4' energy: -66.360
flat angles C4'-P-C4' energy: -62.903
flat angles P-C4'-P energy: -41.590
tors. eta vs tors. theta energy: -59.497
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 454
Temperature: 1.150000
Total energy: -582.801224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.801224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.299088 (E_RNA)
where:
Base-Base interactions energy: -307.107
where: short stacking energy: -151.512
Base-Backbone interact. energy: -1.585
local terms energy: -274.607721
where:
bonds (distance) C4'-P energy: -67.848
bonds (distance) P-C4' energy: -65.561
flat angles C4'-P-C4' energy: -60.123
flat angles P-C4'-P energy: -43.916
tors. eta vs tors. theta energy: -37.159
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 454
Temperature: 1.200000
Total energy: -537.485957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.485957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.251841 (E_RNA)
where:
Base-Base interactions energy: -283.041
where: short stacking energy: -138.743
Base-Backbone interact. energy: -1.305
local terms energy: -253.905623
where:
bonds (distance) C4'-P energy: -68.019
bonds (distance) P-C4' energy: -62.779
flat angles C4'-P-C4' energy: -71.826
flat angles P-C4'-P energy: -26.788
tors. eta vs tors. theta energy: -24.494
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 454
Temperature: 1.250000
Total energy: -495.776110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.776110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.437814 (E_RNA)
where:
Base-Base interactions energy: -247.773
where: short stacking energy: -122.442
Base-Backbone interact. energy: 0.457
local terms energy: -249.122724
where:
bonds (distance) C4'-P energy: -55.110
bonds (distance) P-C4' energy: -76.382
flat angles C4'-P-C4' energy: -64.635
flat angles P-C4'-P energy: -26.209
tors. eta vs tors. theta energy: -26.786
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 454
Temperature: 1.300000
Total energy: -457.132474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.132474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.741584 (E_RNA)
where:
Base-Base interactions energy: -265.568
where: short stacking energy: -122.991
Base-Backbone interact. energy: -1.812
local terms energy: -191.361508
where:
bonds (distance) C4'-P energy: -51.324
bonds (distance) P-C4' energy: -40.791
flat angles C4'-P-C4' energy: -54.510
flat angles P-C4'-P energy: -30.641
tors. eta vs tors. theta energy: -14.095
Dist. restrs. and SS energy: 1.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -415.936283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.936283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.295848 (E_RNA)
where:
Base-Base interactions energy: -237.487
where: short stacking energy: -103.615
Base-Backbone interact. energy: 0.870
local terms energy: -179.679264
where:
bonds (distance) C4'-P energy: -42.175
bonds (distance) P-C4' energy: -46.358
flat angles C4'-P-C4' energy: -65.075
flat angles P-C4'-P energy: -27.099
tors. eta vs tors. theta energy: 1.027
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -1043.115053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.115053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.200866 (E_RNA)
where:
Base-Base interactions energy: -689.262
where: short stacking energy: -305.795
Base-Backbone interact. energy: -0.365
local terms energy: -353.573172
where:
bonds (distance) C4'-P energy: -66.832
bonds (distance) P-C4' energy: -68.975
flat angles C4'-P-C4' energy: -75.715
flat angles P-C4'-P energy: -48.176
tors. eta vs tors. theta energy: -93.876
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 455
Temperature: 0.950000
Total energy: -1010.491203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.491203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.235456 (E_RNA)
where:
Base-Base interactions energy: -665.771
where: short stacking energy: -292.261
Base-Backbone interact. energy: -3.513
local terms energy: -341.952412
where:
bonds (distance) C4'-P energy: -68.311
bonds (distance) P-C4' energy: -66.903
flat angles C4'-P-C4' energy: -71.002
flat angles P-C4'-P energy: -52.886
tors. eta vs tors. theta energy: -82.851
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 455
Temperature: 1.000000
Total energy: -903.802746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.802746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.489666 (E_RNA)
where:
Base-Base interactions energy: -569.784
where: short stacking energy: -272.304
Base-Backbone interact. energy: -0.251
local terms energy: -334.454306
where:
bonds (distance) C4'-P energy: -62.982
bonds (distance) P-C4' energy: -67.169
flat angles C4'-P-C4' energy: -70.554
flat angles P-C4'-P energy: -48.390
tors. eta vs tors. theta energy: -85.360
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 455
Temperature: 1.050000
Total energy: -825.915533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.915533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.188247 (E_RNA)
where:
Base-Base interactions energy: -514.665
where: short stacking energy: -235.441
Base-Backbone interact. energy: -1.969
local terms energy: -309.554125
where:
bonds (distance) C4'-P energy: -70.101
bonds (distance) P-C4' energy: -71.232
flat angles C4'-P-C4' energy: -63.903
flat angles P-C4'-P energy: -30.226
tors. eta vs tors. theta energy: -74.092
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 455
Temperature: 1.100000
Total energy: -707.177031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.177031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.341522 (E_RNA)
where:
Base-Base interactions energy: -443.653
where: short stacking energy: -202.786
Base-Backbone interact. energy: 2.394
local terms energy: -266.082662
where:
bonds (distance) C4'-P energy: -61.361
bonds (distance) P-C4' energy: -56.326
flat angles C4'-P-C4' energy: -58.097
flat angles P-C4'-P energy: -45.095
tors. eta vs tors. theta energy: -45.204
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 455
Temperature: 1.150000
Total energy: -533.312283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.312283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.429874 (E_RNA)
where:
Base-Base interactions energy: -288.444
where: short stacking energy: -158.617
Base-Backbone interact. energy: -1.279
local terms energy: -243.707264
where:
bonds (distance) C4'-P energy: -50.197
bonds (distance) P-C4' energy: -72.275
flat angles C4'-P-C4' energy: -52.915
flat angles P-C4'-P energy: -33.547
tors. eta vs tors. theta energy: -34.774
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 455
Temperature: 1.200000
Total energy: -520.316585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.316585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.561928 (E_RNA)
where:
Base-Base interactions energy: -277.056
where: short stacking energy: -150.366
Base-Backbone interact. energy: -1.277
local terms energy: -242.228911
where:
bonds (distance) C4'-P energy: -61.953
bonds (distance) P-C4' energy: -59.499
flat angles C4'-P-C4' energy: -59.053
flat angles P-C4'-P energy: -37.476
tors. eta vs tors. theta energy: -24.247
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 455
Temperature: 1.250000
Total energy: -495.158054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.158054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.838886 (E_RNA)
where:
Base-Base interactions energy: -265.868
where: short stacking energy: -130.686
Base-Backbone interact. energy: -1.315
local terms energy: -228.656108
where:
bonds (distance) C4'-P energy: -62.130
bonds (distance) P-C4' energy: -44.808
flat angles C4'-P-C4' energy: -62.019
flat angles P-C4'-P energy: -40.340
tors. eta vs tors. theta energy: -19.359
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 455
Temperature: 1.300000
Total energy: -463.446156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.446156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.300153 (E_RNA)
where:
Base-Base interactions energy: -241.694
where: short stacking energy: -128.710
Base-Backbone interact. energy: -2.377
local terms energy: -220.228391
where:
bonds (distance) C4'-P energy: -49.047
bonds (distance) P-C4' energy: -56.909
flat angles C4'-P-C4' energy: -48.843
flat angles P-C4'-P energy: -37.632
tors. eta vs tors. theta energy: -27.797
Dist. restrs. and SS energy: 0.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -445.952034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.952034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.255846 (E_RNA)
where:
Base-Base interactions energy: -233.095
where: short stacking energy: -97.195
Base-Backbone interact. energy: 6.485
local terms energy: -219.645590
where:
bonds (distance) C4'-P energy: -57.940
bonds (distance) P-C4' energy: -67.242
flat angles C4'-P-C4' energy: -44.996
flat angles P-C4'-P energy: -31.948
tors. eta vs tors. theta energy: -17.519
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -1029.702127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.702127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.806599 (E_RNA)
where:
Base-Base interactions energy: -673.909
where: short stacking energy: -300.472
Base-Backbone interact. energy: -0.945
local terms energy: -354.951947
where:
bonds (distance) C4'-P energy: -69.358
bonds (distance) P-C4' energy: -77.117
flat angles C4'-P-C4' energy: -68.039
flat angles P-C4'-P energy: -52.743
tors. eta vs tors. theta energy: -87.695
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 456
Temperature: 0.950000
Total energy: -1006.787973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.787973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.869662 (E_RNA)
where:
Base-Base interactions energy: -659.759
where: short stacking energy: -286.812
Base-Backbone interact. energy: -1.780
local terms energy: -345.330676
where:
bonds (distance) C4'-P energy: -73.054
bonds (distance) P-C4' energy: -69.304
flat angles C4'-P-C4' energy: -70.770
flat angles P-C4'-P energy: -50.212
tors. eta vs tors. theta energy: -81.991
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 456
Temperature: 1.000000
Total energy: -914.157721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.157721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.304259 (E_RNA)
where:
Base-Base interactions energy: -584.727
where: short stacking energy: -281.681
Base-Backbone interact. energy: -1.416
local terms energy: -328.161658
where:
bonds (distance) C4'-P energy: -71.073
bonds (distance) P-C4' energy: -45.897
flat angles C4'-P-C4' energy: -72.026
flat angles P-C4'-P energy: -51.078
tors. eta vs tors. theta energy: -88.087
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 456
Temperature: 1.050000
Total energy: -826.175517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.175517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.495868 (E_RNA)
where:
Base-Base interactions energy: -514.390
where: short stacking energy: -244.609
Base-Backbone interact. energy: -1.109
local terms energy: -310.997178
where:
bonds (distance) C4'-P energy: -62.070
bonds (distance) P-C4' energy: -58.521
flat angles C4'-P-C4' energy: -65.641
flat angles P-C4'-P energy: -54.350
tors. eta vs tors. theta energy: -70.416
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 456
Temperature: 1.100000
Total energy: -643.212694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.212694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.385303 (E_RNA)
where:
Base-Base interactions energy: -403.266
where: short stacking energy: -187.362
Base-Backbone interact. energy: -1.960
local terms energy: -238.159182
where:
bonds (distance) C4'-P energy: -62.252
bonds (distance) P-C4' energy: -53.444
flat angles C4'-P-C4' energy: -58.532
flat angles P-C4'-P energy: -42.124
tors. eta vs tors. theta energy: -21.808
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 456
Temperature: 1.150000
Total energy: -536.567208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.567208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.965827 (E_RNA)
where:
Base-Base interactions energy: -263.639
where: short stacking energy: -159.451
Base-Backbone interact. energy: -1.101
local terms energy: -272.225055
where:
bonds (distance) C4'-P energy: -66.676
bonds (distance) P-C4' energy: -64.598
flat angles C4'-P-C4' energy: -64.723
flat angles P-C4'-P energy: -44.124
tors. eta vs tors. theta energy: -32.104
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 456
Temperature: 1.200000
Total energy: -541.123760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.123760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.526768 (E_RNA)
where:
Base-Base interactions energy: -311.881
where: short stacking energy: -153.883
Base-Backbone interact. energy: -0.585
local terms energy: -230.061059
where:
bonds (distance) C4'-P energy: -64.016
bonds (distance) P-C4' energy: -51.773
flat angles C4'-P-C4' energy: -52.195
flat angles P-C4'-P energy: -38.212
tors. eta vs tors. theta energy: -23.865
Dist. restrs. and SS energy: 1.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 456
Temperature: 1.250000
Total energy: -480.624017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.624017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.224087 (E_RNA)
where:
Base-Base interactions energy: -257.806
where: short stacking energy: -127.825
Base-Backbone interact. energy: 1.522
local terms energy: -224.940467
where:
bonds (distance) C4'-P energy: -53.106
bonds (distance) P-C4' energy: -53.666
flat angles C4'-P-C4' energy: -68.428
flat angles P-C4'-P energy: -36.629
tors. eta vs tors. theta energy: -13.111
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 456
Temperature: 1.300000
Total energy: -453.801665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.801665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.212163 (E_RNA)
where:
Base-Base interactions energy: -251.757
where: short stacking energy: -98.453
Base-Backbone interact. energy: 0.474
local terms energy: -202.928997
where:
bonds (distance) C4'-P energy: -61.320
bonds (distance) P-C4' energy: -67.028
flat angles C4'-P-C4' energy: -36.984
flat angles P-C4'-P energy: -39.452
tors. eta vs tors. theta energy: 1.855
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -447.855266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.855266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.257034 (E_RNA)
where:
Base-Base interactions energy: -247.668
where: short stacking energy: -111.468
Base-Backbone interact. energy: -2.065
local terms energy: -198.523973
where:
bonds (distance) C4'-P energy: -53.471
bonds (distance) P-C4' energy: -53.293
flat angles C4'-P-C4' energy: -50.834
flat angles P-C4'-P energy: -29.826
tors. eta vs tors. theta energy: -11.101
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -1045.794960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.794960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.030842 (E_RNA)
where:
Base-Base interactions energy: -664.178
where: short stacking energy: -296.362
Base-Backbone interact. energy: -0.840
local terms energy: -381.012756
where:
bonds (distance) C4'-P energy: -75.601
bonds (distance) P-C4' energy: -70.889
flat angles C4'-P-C4' energy: -82.437
flat angles P-C4'-P energy: -53.071
tors. eta vs tors. theta energy: -99.015
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 457
Temperature: 0.950000
Total energy: -999.018235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.018235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.248643 (E_RNA)
where:
Base-Base interactions energy: -673.345
where: short stacking energy: -291.431
Base-Backbone interact. energy: 0.394
local terms energy: -326.297476
where:
bonds (distance) C4'-P energy: -63.516
bonds (distance) P-C4' energy: -58.075
flat angles C4'-P-C4' energy: -77.220
flat angles P-C4'-P energy: -46.513
tors. eta vs tors. theta energy: -80.973
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 457
Temperature: 1.000000
Total energy: -975.036929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.036929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.195533 (E_RNA)
where:
Base-Base interactions energy: -634.146
where: short stacking energy: -275.719
Base-Backbone interact. energy: -2.261
local terms energy: -338.788885
where:
bonds (distance) C4'-P energy: -63.777
bonds (distance) P-C4' energy: -73.666
flat angles C4'-P-C4' energy: -63.189
flat angles P-C4'-P energy: -48.322
tors. eta vs tors. theta energy: -89.834
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 457
Temperature: 1.050000
Total energy: -846.222155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.222155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.304444 (E_RNA)
where:
Base-Base interactions energy: -533.641
where: short stacking energy: -240.984
Base-Backbone interact. energy: -0.713
local terms energy: -311.951227
where:
bonds (distance) C4'-P energy: -58.491
bonds (distance) P-C4' energy: -64.930
flat angles C4'-P-C4' energy: -74.541
flat angles P-C4'-P energy: -41.384
tors. eta vs tors. theta energy: -72.604
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 457
Temperature: 1.100000
Total energy: -695.237242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.237242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.607634 (E_RNA)
where:
Base-Base interactions energy: -436.039
where: short stacking energy: -180.720
Base-Backbone interact. energy: 1.365
local terms energy: -260.933728
where:
bonds (distance) C4'-P energy: -64.579
bonds (distance) P-C4' energy: -79.247
flat angles C4'-P-C4' energy: -53.292
flat angles P-C4'-P energy: -33.606
tors. eta vs tors. theta energy: -30.210
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 457
Temperature: 1.150000
Total energy: -560.254149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.254149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.733288 (E_RNA)
where:
Base-Base interactions energy: -294.099
where: short stacking energy: -141.116
Base-Backbone interact. energy: -0.532
local terms energy: -266.101470
where:
bonds (distance) C4'-P energy: -48.143
bonds (distance) P-C4' energy: -69.859
flat angles C4'-P-C4' energy: -71.056
flat angles P-C4'-P energy: -34.977
tors. eta vs tors. theta energy: -42.067
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 457
Temperature: 1.200000
Total energy: -486.556469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.556469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.699669 (E_RNA)
where:
Base-Base interactions energy: -241.449
where: short stacking energy: -120.950
Base-Backbone interact. energy: 0.583
local terms energy: -245.834461
where:
bonds (distance) C4'-P energy: -57.048
bonds (distance) P-C4' energy: -68.990
flat angles C4'-P-C4' energy: -57.261
flat angles P-C4'-P energy: -48.191
tors. eta vs tors. theta energy: -14.344
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 457
Temperature: 1.250000
Total energy: -454.233117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.233117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.930150 (E_RNA)
where:
Base-Base interactions energy: -233.916
where: short stacking energy: -117.737
Base-Backbone interact. energy: -1.572
local terms energy: -219.442260
where:
bonds (distance) C4'-P energy: -61.078
bonds (distance) P-C4' energy: -70.866
flat angles C4'-P-C4' energy: -57.764
flat angles P-C4'-P energy: -27.341
tors. eta vs tors. theta energy: -2.393
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 457
Temperature: 1.300000
Total energy: -476.086942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.086942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.552261 (E_RNA)
where:
Base-Base interactions energy: -249.582
where: short stacking energy: -142.515
Base-Backbone interact. energy: -0.765
local terms energy: -226.205379
where:
bonds (distance) C4'-P energy: -49.721
bonds (distance) P-C4' energy: -71.623
flat angles C4'-P-C4' energy: -56.344
flat angles P-C4'-P energy: -32.317
tors. eta vs tors. theta energy: -16.200
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -437.629485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.629485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.774562 (E_RNA)
where:
Base-Base interactions energy: -239.148
where: short stacking energy: -118.472
Base-Backbone interact. energy: -0.239
local terms energy: -198.387736
where:
bonds (distance) C4'-P energy: -63.090
bonds (distance) P-C4' energy: -53.218
flat angles C4'-P-C4' energy: -43.196
flat angles P-C4'-P energy: -30.324
tors. eta vs tors. theta energy: -8.560
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -1062.999726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.999726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.173199 (E_RNA)
where:
Base-Base interactions energy: -705.804
where: short stacking energy: -317.240
Base-Backbone interact. energy: 1.234
local terms energy: -358.603589
where:
bonds (distance) C4'-P energy: -69.412
bonds (distance) P-C4' energy: -70.121
flat angles C4'-P-C4' energy: -77.912
flat angles P-C4'-P energy: -45.884
tors. eta vs tors. theta energy: -95.274
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 458
Temperature: 0.950000
Total energy: -1007.075848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.075848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.129227 (E_RNA)
where:
Base-Base interactions energy: -668.624
where: short stacking energy: -270.133
Base-Backbone interact. energy: 0.713
local terms energy: -339.217998
where:
bonds (distance) C4'-P energy: -79.126
bonds (distance) P-C4' energy: -64.243
flat angles C4'-P-C4' energy: -73.251
flat angles P-C4'-P energy: -43.464
tors. eta vs tors. theta energy: -79.134
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 458
Temperature: 1.000000
Total energy: -965.391083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.391083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.730427 (E_RNA)
where:
Base-Base interactions energy: -649.094
where: short stacking energy: -298.480
Base-Backbone interact. energy: -3.035
local terms energy: -313.601619
where:
bonds (distance) C4'-P energy: -64.187
bonds (distance) P-C4' energy: -54.611
flat angles C4'-P-C4' energy: -74.633
flat angles P-C4'-P energy: -31.964
tors. eta vs tors. theta energy: -88.207
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 458
Temperature: 1.050000
Total energy: -817.158875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.158875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.299636 (E_RNA)
where:
Base-Base interactions energy: -503.547
where: short stacking energy: -232.741
Base-Backbone interact. energy: -1.128
local terms energy: -312.624239
where:
bonds (distance) C4'-P energy: -50.595
bonds (distance) P-C4' energy: -69.707
flat angles C4'-P-C4' energy: -72.238
flat angles P-C4'-P energy: -41.418
tors. eta vs tors. theta energy: -78.666
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 458
Temperature: 1.100000
Total energy: -607.398400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.398400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.457801 (E_RNA)
where:
Base-Base interactions energy: -335.161
where: short stacking energy: -190.336
Base-Backbone interact. energy: 0.059
local terms energy: -273.355948
where:
bonds (distance) C4'-P energy: -63.807
bonds (distance) P-C4' energy: -58.554
flat angles C4'-P-C4' energy: -68.595
flat angles P-C4'-P energy: -33.731
tors. eta vs tors. theta energy: -48.669
Dist. restrs. and SS energy: 1.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 458
Temperature: 1.150000
Total energy: -618.407874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.407874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.491562 (E_RNA)
where:
Base-Base interactions energy: -354.123
where: short stacking energy: -176.369
Base-Backbone interact. energy: -1.622
local terms energy: -262.746561
where:
bonds (distance) C4'-P energy: -54.690
bonds (distance) P-C4' energy: -66.633
flat angles C4'-P-C4' energy: -55.010
flat angles P-C4'-P energy: -53.674
tors. eta vs tors. theta energy: -32.740
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 458
Temperature: 1.200000
Total energy: -498.028060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.028060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.282434 (E_RNA)
where:
Base-Base interactions energy: -260.509
where: short stacking energy: -127.407
Base-Backbone interact. energy: -0.649
local terms energy: -237.123988
where:
bonds (distance) C4'-P energy: -67.029
bonds (distance) P-C4' energy: -66.696
flat angles C4'-P-C4' energy: -56.620
flat angles P-C4'-P energy: -32.063
tors. eta vs tors. theta energy: -14.717
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 458
Temperature: 1.250000
Total energy: -491.904466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.904466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.524622 (E_RNA)
where:
Base-Base interactions energy: -255.718
where: short stacking energy: -134.682
Base-Backbone interact. energy: -0.410
local terms energy: -236.396408
where:
bonds (distance) C4'-P energy: -55.063
bonds (distance) P-C4' energy: -57.839
flat angles C4'-P-C4' energy: -64.661
flat angles P-C4'-P energy: -36.553
tors. eta vs tors. theta energy: -22.280
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 458
Temperature: 1.300000
Total energy: -517.531530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.531530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.571800 (E_RNA)
where:
Base-Base interactions energy: -292.426
where: short stacking energy: -136.636
Base-Backbone interact. energy: 2.190
local terms energy: -227.335890
where:
bonds (distance) C4'-P energy: -53.788
bonds (distance) P-C4' energy: -63.139
flat angles C4'-P-C4' energy: -53.552
flat angles P-C4'-P energy: -40.803
tors. eta vs tors. theta energy: -16.053
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -415.807696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.807696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.100815 (E_RNA)
where:
Base-Base interactions energy: -225.143
where: short stacking energy: -115.768
Base-Backbone interact. energy: -0.157
local terms energy: -190.800909
where:
bonds (distance) C4'-P energy: -45.913
bonds (distance) P-C4' energy: -56.259
flat angles C4'-P-C4' energy: -53.494
flat angles P-C4'-P energy: -28.593
tors. eta vs tors. theta energy: -6.542
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -1073.362926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.362926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.420733 (E_RNA)
where:
Base-Base interactions energy: -702.577
where: short stacking energy: -312.599
Base-Backbone interact. energy: 0.448
local terms energy: -371.291491
where:
bonds (distance) C4'-P energy: -64.331
bonds (distance) P-C4' energy: -76.249
flat angles C4'-P-C4' energy: -80.476
flat angles P-C4'-P energy: -51.794
tors. eta vs tors. theta energy: -98.442
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 459
Temperature: 0.950000
Total energy: -994.761807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.761807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.907905 (E_RNA)
where:
Base-Base interactions energy: -657.886
where: short stacking energy: -280.320
Base-Backbone interact. energy: -5.595
local terms energy: -331.426377
where:
bonds (distance) C4'-P energy: -62.469
bonds (distance) P-C4' energy: -66.507
flat angles C4'-P-C4' energy: -71.194
flat angles P-C4'-P energy: -53.126
tors. eta vs tors. theta energy: -78.131
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 459
Temperature: 1.000000
Total energy: -970.556681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.556681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.172374 (E_RNA)
where:
Base-Base interactions energy: -628.520
where: short stacking energy: -271.146
Base-Backbone interact. energy: -1.697
local terms energy: -340.954607
where:
bonds (distance) C4'-P energy: -55.836
bonds (distance) P-C4' energy: -76.698
flat angles C4'-P-C4' energy: -76.272
flat angles P-C4'-P energy: -45.939
tors. eta vs tors. theta energy: -86.210
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 459
Temperature: 1.050000
Total energy: -813.912517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.912517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.124780 (E_RNA)
where:
Base-Base interactions energy: -524.048
where: short stacking energy: -251.590
Base-Backbone interact. energy: 2.435
local terms energy: -292.512114
where:
bonds (distance) C4'-P energy: -55.746
bonds (distance) P-C4' energy: -58.847
flat angles C4'-P-C4' energy: -63.807
flat angles P-C4'-P energy: -44.336
tors. eta vs tors. theta energy: -69.776
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 459
Temperature: 1.100000
Total energy: -618.277199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.277199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.393776 (E_RNA)
where:
Base-Base interactions energy: -362.469
where: short stacking energy: -169.405
Base-Backbone interact. energy: -3.881
local terms energy: -252.044325
where:
bonds (distance) C4'-P energy: -65.793
bonds (distance) P-C4' energy: -63.041
flat angles C4'-P-C4' energy: -64.537
flat angles P-C4'-P energy: -34.698
tors. eta vs tors. theta energy: -23.976
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 459
Temperature: 1.150000
Total energy: -506.989978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.989978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.248890 (E_RNA)
where:
Base-Base interactions energy: -267.726
where: short stacking energy: -132.371
Base-Backbone interact. energy: -1.833
local terms energy: -237.689322
where:
bonds (distance) C4'-P energy: -62.327
bonds (distance) P-C4' energy: -65.918
flat angles C4'-P-C4' energy: -56.631
flat angles P-C4'-P energy: -29.634
tors. eta vs tors. theta energy: -23.179
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 459
Temperature: 1.200000
Total energy: -592.455737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.455737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.929202 (E_RNA)
where:
Base-Base interactions energy: -358.325
where: short stacking energy: -164.992
Base-Backbone interact. energy: -0.722
local terms energy: -233.882353
where:
bonds (distance) C4'-P energy: -62.970
bonds (distance) P-C4' energy: -47.661
flat angles C4'-P-C4' energy: -57.231
flat angles P-C4'-P energy: -40.254
tors. eta vs tors. theta energy: -25.766
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 459
Temperature: 1.250000
Total energy: -493.700311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.700311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.158188 (E_RNA)
where:
Base-Base interactions energy: -257.522
where: short stacking energy: -111.674
Base-Backbone interact. energy: -0.638
local terms energy: -235.998478
where:
bonds (distance) C4'-P energy: -57.160
bonds (distance) P-C4' energy: -68.969
flat angles C4'-P-C4' energy: -63.252
flat angles P-C4'-P energy: -36.406
tors. eta vs tors. theta energy: -10.212
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 459
Temperature: 1.300000
Total energy: -437.205566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.205566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.851704 (E_RNA)
where:
Base-Base interactions energy: -249.988
where: short stacking energy: -116.585
Base-Backbone interact. energy: 5.316
local terms energy: -193.180260
where:
bonds (distance) C4'-P energy: -57.245
bonds (distance) P-C4' energy: -54.214
flat angles C4'-P-C4' energy: -47.994
flat angles P-C4'-P energy: -26.372
tors. eta vs tors. theta energy: -7.355
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -419.117984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.117984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.621590 (E_RNA)
where:
Base-Base interactions energy: -215.669
where: short stacking energy: -106.028
Base-Backbone interact. energy: -0.494
local terms energy: -203.458186
where:
bonds (distance) C4'-P energy: -51.281
bonds (distance) P-C4' energy: -60.204
flat angles C4'-P-C4' energy: -49.955
flat angles P-C4'-P energy: -38.129
tors. eta vs tors. theta energy: -3.889
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -1072.857861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.857861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.057339 (E_RNA)
where:
Base-Base interactions energy: -697.638
where: short stacking energy: -307.469
Base-Backbone interact. energy: 0.165
local terms energy: -375.584218
where:
bonds (distance) C4'-P energy: -74.865
bonds (distance) P-C4' energy: -69.348
flat angles C4'-P-C4' energy: -80.077
flat angles P-C4'-P energy: -56.626
tors. eta vs tors. theta energy: -94.669
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 460
Temperature: 0.950000
Total energy: -978.264665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.264665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.487347 (E_RNA)
where:
Base-Base interactions energy: -666.383
where: short stacking energy: -255.652
Base-Backbone interact. energy: -0.503
local terms energy: -311.601146
where:
bonds (distance) C4'-P energy: -55.587
bonds (distance) P-C4' energy: -70.724
flat angles C4'-P-C4' energy: -60.878
flat angles P-C4'-P energy: -43.868
tors. eta vs tors. theta energy: -80.543
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 460
Temperature: 1.000000
Total energy: -955.649287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.649287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.938045 (E_RNA)
where:
Base-Base interactions energy: -618.995
where: short stacking energy: -278.372
Base-Backbone interact. energy: -2.764
local terms energy: -334.178841
where:
bonds (distance) C4'-P energy: -65.297
bonds (distance) P-C4' energy: -63.722
flat angles C4'-P-C4' energy: -76.947
flat angles P-C4'-P energy: -38.494
tors. eta vs tors. theta energy: -89.719
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 460
Temperature: 1.050000
Total energy: -790.627420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.627420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.780185 (E_RNA)
where:
Base-Base interactions energy: -507.111
where: short stacking energy: -225.466
Base-Backbone interact. energy: -1.563
local terms energy: -282.106538
where:
bonds (distance) C4'-P energy: -58.093
bonds (distance) P-C4' energy: -64.833
flat angles C4'-P-C4' energy: -64.843
flat angles P-C4'-P energy: -38.353
tors. eta vs tors. theta energy: -55.986
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 460
Temperature: 1.100000
Total energy: -609.511972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.511972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.211001 (E_RNA)
where:
Base-Base interactions energy: -346.717
where: short stacking energy: -169.708
Base-Backbone interact. energy: -0.286
local terms energy: -263.208424
where:
bonds (distance) C4'-P energy: -54.915
bonds (distance) P-C4' energy: -70.355
flat angles C4'-P-C4' energy: -54.600
flat angles P-C4'-P energy: -46.731
tors. eta vs tors. theta energy: -36.607
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 460
Temperature: 1.150000
Total energy: -537.249984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.249984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.776312 (E_RNA)
where:
Base-Base interactions energy: -266.105
where: short stacking energy: -167.786
Base-Backbone interact. energy: -1.155
local terms energy: -270.516051
where:
bonds (distance) C4'-P energy: -55.302
bonds (distance) P-C4' energy: -77.349
flat angles C4'-P-C4' energy: -63.303
flat angles P-C4'-P energy: -45.849
tors. eta vs tors. theta energy: -28.713
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 460
Temperature: 1.200000
Total energy: -588.376946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.376946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.821665 (E_RNA)
where:
Base-Base interactions energy: -327.402
where: short stacking energy: -144.498
Base-Backbone interact. energy: 0.684
local terms energy: -262.103606
where:
bonds (distance) C4'-P energy: -60.004
bonds (distance) P-C4' energy: -73.063
flat angles C4'-P-C4' energy: -57.852
flat angles P-C4'-P energy: -35.556
tors. eta vs tors. theta energy: -35.628
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 460
Temperature: 1.250000
Total energy: -498.343825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.343825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.410962 (E_RNA)
where:
Base-Base interactions energy: -280.065
where: short stacking energy: -150.398
Base-Backbone interact. energy: 3.780
local terms energy: -223.125948
where:
bonds (distance) C4'-P energy: -53.205
bonds (distance) P-C4' energy: -58.049
flat angles C4'-P-C4' energy: -61.397
flat angles P-C4'-P energy: -36.343
tors. eta vs tors. theta energy: -14.131
Dist. restrs. and SS energy: 1.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 460
Temperature: 1.300000
Total energy: -452.980366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.980366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.088215 (E_RNA)
where:
Base-Base interactions energy: -255.934
where: short stacking energy: -120.224
Base-Backbone interact. energy: -2.039
local terms energy: -195.115541
where:
bonds (distance) C4'-P energy: -64.553
bonds (distance) P-C4' energy: -50.492
flat angles C4'-P-C4' energy: -46.825
flat angles P-C4'-P energy: -28.672
tors. eta vs tors. theta energy: -4.573
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -422.267848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.267848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.382456 (E_RNA)
where:
Base-Base interactions energy: -248.308
where: short stacking energy: -123.100
Base-Backbone interact. energy: 0.803
local terms energy: -174.877740
where:
bonds (distance) C4'-P energy: -54.697
bonds (distance) P-C4' energy: -53.337
flat angles C4'-P-C4' energy: -41.839
flat angles P-C4'-P energy: -16.094
tors. eta vs tors. theta energy: -8.912
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -1064.916282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.916282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.091879 (E_RNA)
where:
Base-Base interactions energy: -699.402
where: short stacking energy: -326.648
Base-Backbone interact. energy: 2.841
local terms energy: -368.530370
where:
bonds (distance) C4'-P energy: -63.022
bonds (distance) P-C4' energy: -63.537
flat angles C4'-P-C4' energy: -86.190
flat angles P-C4'-P energy: -53.943
tors. eta vs tors. theta energy: -101.839
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 461
Temperature: 0.950000
Total energy: -989.020416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.020416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.057550 (E_RNA)
where:
Base-Base interactions energy: -646.726
where: short stacking energy: -265.949
Base-Backbone interact. energy: -0.612
local terms energy: -341.719467
where:
bonds (distance) C4'-P energy: -61.616
bonds (distance) P-C4' energy: -68.137
flat angles C4'-P-C4' energy: -73.416
flat angles P-C4'-P energy: -55.748
tors. eta vs tors. theta energy: -82.802
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 461
Temperature: 1.000000
Total energy: -971.650768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.650768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.728437 (E_RNA)
where:
Base-Base interactions energy: -646.832
where: short stacking energy: -289.336
Base-Backbone interact. energy: -1.465
local terms energy: -323.432186
where:
bonds (distance) C4'-P energy: -60.399
bonds (distance) P-C4' energy: -69.250
flat angles C4'-P-C4' energy: -68.922
flat angles P-C4'-P energy: -37.828
tors. eta vs tors. theta energy: -87.034
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 461
Temperature: 1.050000
Total energy: -779.491356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.491356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.885344 (E_RNA)
where:
Base-Base interactions energy: -498.731
where: short stacking energy: -228.457
Base-Backbone interact. energy: -1.269
local terms energy: -279.884616
where:
bonds (distance) C4'-P energy: -63.307
bonds (distance) P-C4' energy: -55.564
flat angles C4'-P-C4' energy: -69.537
flat angles P-C4'-P energy: -37.012
tors. eta vs tors. theta energy: -54.464
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 461
Temperature: 1.100000
Total energy: -605.631418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.631418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.079831 (E_RNA)
where:
Base-Base interactions energy: -359.808
where: short stacking energy: -175.186
Base-Backbone interact. energy: -1.507
local terms energy: -244.764800
where:
bonds (distance) C4'-P energy: -55.092
bonds (distance) P-C4' energy: -58.353
flat angles C4'-P-C4' energy: -64.751
flat angles P-C4'-P energy: -31.617
tors. eta vs tors. theta energy: -34.952
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 461
Temperature: 1.150000
Total energy: -624.166591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.166591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.357204 (E_RNA)
where:
Base-Base interactions energy: -371.092
where: short stacking energy: -169.282
Base-Backbone interact. energy: 0.833
local terms energy: -254.098461
where:
bonds (distance) C4'-P energy: -62.055
bonds (distance) P-C4' energy: -62.907
flat angles C4'-P-C4' energy: -57.127
flat angles P-C4'-P energy: -35.622
tors. eta vs tors. theta energy: -36.387
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 461
Temperature: 1.200000
Total energy: -509.379088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.379088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.490730 (E_RNA)
where:
Base-Base interactions energy: -267.051
where: short stacking energy: -133.170
Base-Backbone interact. energy: -1.662
local terms energy: -240.777898
where:
bonds (distance) C4'-P energy: -56.196
bonds (distance) P-C4' energy: -70.060
flat angles C4'-P-C4' energy: -63.561
flat angles P-C4'-P energy: -31.797
tors. eta vs tors. theta energy: -19.164
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 461
Temperature: 1.250000
Total energy: -505.707358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.707358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.312354 (E_RNA)
where:
Base-Base interactions energy: -273.305
where: short stacking energy: -130.221
Base-Backbone interact. energy: -1.608
local terms energy: -231.399720
where:
bonds (distance) C4'-P energy: -61.642
bonds (distance) P-C4' energy: -62.562
flat angles C4'-P-C4' energy: -54.037
flat angles P-C4'-P energy: -32.894
tors. eta vs tors. theta energy: -20.264
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 461
Temperature: 1.300000
Total energy: -453.156330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.156330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.739205 (E_RNA)
where:
Base-Base interactions energy: -250.966
where: short stacking energy: -119.915
Base-Backbone interact. energy: -0.950
local terms energy: -201.822554
where:
bonds (distance) C4'-P energy: -41.578
bonds (distance) P-C4' energy: -58.144
flat angles C4'-P-C4' energy: -65.075
flat angles P-C4'-P energy: -31.072
tors. eta vs tors. theta energy: -5.953
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -433.525895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.525895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.607021 (E_RNA)
where:
Base-Base interactions energy: -227.960
where: short stacking energy: -105.720
Base-Backbone interact. energy: -0.466
local terms energy: -205.181016
where:
bonds (distance) C4'-P energy: -53.537
bonds (distance) P-C4' energy: -63.707
flat angles C4'-P-C4' energy: -50.660
flat angles P-C4'-P energy: -28.704
tors. eta vs tors. theta energy: -8.572
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -1042.861783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.861783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.971904 (E_RNA)
where:
Base-Base interactions energy: -685.638
where: short stacking energy: -322.744
Base-Backbone interact. energy: -1.675
local terms energy: -355.658941
where:
bonds (distance) C4'-P energy: -76.253
bonds (distance) P-C4' energy: -57.964
flat angles C4'-P-C4' energy: -76.883
flat angles P-C4'-P energy: -51.174
tors. eta vs tors. theta energy: -93.385
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 462
Temperature: 0.950000
Total energy: -992.779898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.779898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.902118 (E_RNA)
where:
Base-Base interactions energy: -656.799
where: short stacking energy: -269.209
Base-Backbone interact. energy: 1.716
local terms energy: -337.818712
where:
bonds (distance) C4'-P energy: -68.059
bonds (distance) P-C4' energy: -74.893
flat angles C4'-P-C4' energy: -75.471
flat angles P-C4'-P energy: -39.244
tors. eta vs tors. theta energy: -80.152
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 462
Temperature: 1.000000
Total energy: -1007.773244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.773244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.144105 (E_RNA)
where:
Base-Base interactions energy: -663.152
where: short stacking energy: -306.636
Base-Backbone interact. energy: -1.328
local terms energy: -343.664676
where:
bonds (distance) C4'-P energy: -71.301
bonds (distance) P-C4' energy: -64.545
flat angles C4'-P-C4' energy: -73.774
flat angles P-C4'-P energy: -37.616
tors. eta vs tors. theta energy: -96.428
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 462
Temperature: 1.050000
Total energy: -784.505207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.505207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.942084 (E_RNA)
where:
Base-Base interactions energy: -485.579
where: short stacking energy: -226.571
Base-Backbone interact. energy: 0.189
local terms energy: -299.551476
where:
bonds (distance) C4'-P energy: -68.372
bonds (distance) P-C4' energy: -55.086
flat angles C4'-P-C4' energy: -62.437
flat angles P-C4'-P energy: -48.971
tors. eta vs tors. theta energy: -64.685
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 462
Temperature: 1.100000
Total energy: -659.344208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.344208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.054503 (E_RNA)
where:
Base-Base interactions energy: -394.676
where: short stacking energy: -195.638
Base-Backbone interact. energy: 1.012
local terms energy: -266.390186
where:
bonds (distance) C4'-P energy: -60.970
bonds (distance) P-C4' energy: -57.120
flat angles C4'-P-C4' energy: -68.257
flat angles P-C4'-P energy: -34.195
tors. eta vs tors. theta energy: -45.848
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 462
Temperature: 1.150000
Total energy: -592.511227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.511227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.864224 (E_RNA)
where:
Base-Base interactions energy: -357.539
where: short stacking energy: -148.588
Base-Backbone interact. energy: -1.862
local terms energy: -233.463451
where:
bonds (distance) C4'-P energy: -53.778
bonds (distance) P-C4' energy: -63.851
flat angles C4'-P-C4' energy: -62.903
flat angles P-C4'-P energy: -26.310
tors. eta vs tors. theta energy: -26.622
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 462
Temperature: 1.200000
Total energy: -596.901657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.901657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.169281 (E_RNA)
where:
Base-Base interactions energy: -350.843
where: short stacking energy: -193.645
Base-Backbone interact. energy: 0.210
local terms energy: -246.536762
where:
bonds (distance) C4'-P energy: -62.147
bonds (distance) P-C4' energy: -50.539
flat angles C4'-P-C4' energy: -50.580
flat angles P-C4'-P energy: -43.580
tors. eta vs tors. theta energy: -39.691
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 462
Temperature: 1.250000
Total energy: -477.497046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.497046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.858559 (E_RNA)
where:
Base-Base interactions energy: -266.207
where: short stacking energy: -134.286
Base-Backbone interact. energy: 1.483
local terms energy: -213.134138
where:
bonds (distance) C4'-P energy: -49.663
bonds (distance) P-C4' energy: -63.746
flat angles C4'-P-C4' energy: -57.294
flat angles P-C4'-P energy: -30.334
tors. eta vs tors. theta energy: -12.097
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 462
Temperature: 1.300000
Total energy: -461.970442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.970442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.574115 (E_RNA)
where:
Base-Base interactions energy: -244.498
where: short stacking energy: -128.164
Base-Backbone interact. energy: -0.967
local terms energy: -217.109872
where:
bonds (distance) C4'-P energy: -49.975
bonds (distance) P-C4' energy: -54.237
flat angles C4'-P-C4' energy: -53.691
flat angles P-C4'-P energy: -36.280
tors. eta vs tors. theta energy: -22.926
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -426.994618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.994618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.632495 (E_RNA)
where:
Base-Base interactions energy: -214.248
where: short stacking energy: -107.545
Base-Backbone interact. energy: -2.457
local terms energy: -210.927115
where:
bonds (distance) C4'-P energy: -52.351
bonds (distance) P-C4' energy: -60.030
flat angles C4'-P-C4' energy: -47.648
flat angles P-C4'-P energy: -33.808
tors. eta vs tors. theta energy: -17.090
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -1044.595281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.595281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.883944 (E_RNA)
where:
Base-Base interactions energy: -704.999
where: short stacking energy: -324.152
Base-Backbone interact. energy: -0.836
local terms energy: -339.048568
where:
bonds (distance) C4'-P energy: -62.249
bonds (distance) P-C4' energy: -75.453
flat angles C4'-P-C4' energy: -65.437
flat angles P-C4'-P energy: -49.760
tors. eta vs tors. theta energy: -86.150
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 463
Temperature: 0.950000
Total energy: -993.229741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.229741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.329469 (E_RNA)
where:
Base-Base interactions energy: -654.284
where: short stacking energy: -275.366
Base-Backbone interact. energy: 0.317
local terms energy: -339.362302
where:
bonds (distance) C4'-P energy: -66.893
bonds (distance) P-C4' energy: -71.732
flat angles C4'-P-C4' energy: -78.606
flat angles P-C4'-P energy: -45.201
tors. eta vs tors. theta energy: -76.931
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 463
Temperature: 1.000000
Total energy: -965.140078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.140078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.725736 (E_RNA)
where:
Base-Base interactions energy: -612.626
where: short stacking energy: -291.886
Base-Backbone interact. energy: -2.503
local terms energy: -350.596731
where:
bonds (distance) C4'-P energy: -71.021
bonds (distance) P-C4' energy: -62.824
flat angles C4'-P-C4' energy: -78.776
flat angles P-C4'-P energy: -48.479
tors. eta vs tors. theta energy: -89.497
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 463
Temperature: 1.050000
Total energy: -810.640574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.640574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.850431 (E_RNA)
where:
Base-Base interactions energy: -504.369
where: short stacking energy: -222.301
Base-Backbone interact. energy: -1.157
local terms energy: -305.323927
where:
bonds (distance) C4'-P energy: -64.959
bonds (distance) P-C4' energy: -66.032
flat angles C4'-P-C4' energy: -68.501
flat angles P-C4'-P energy: -41.686
tors. eta vs tors. theta energy: -64.146
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 463
Temperature: 1.100000
Total energy: -666.212043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.212043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.673995 (E_RNA)
where:
Base-Base interactions energy: -406.588
where: short stacking energy: -168.396
Base-Backbone interact. energy: 0.097
local terms energy: -260.183058
where:
bonds (distance) C4'-P energy: -59.530
bonds (distance) P-C4' energy: -65.214
flat angles C4'-P-C4' energy: -61.166
flat angles P-C4'-P energy: -32.842
tors. eta vs tors. theta energy: -41.431
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 463
Temperature: 1.150000
Total energy: -606.007229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.007229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.675988 (E_RNA)
where:
Base-Base interactions energy: -349.346
where: short stacking energy: -178.739
Base-Backbone interact. energy: -0.592
local terms energy: -256.737868
where:
bonds (distance) C4'-P energy: -59.584
bonds (distance) P-C4' energy: -68.674
flat angles C4'-P-C4' energy: -55.364
flat angles P-C4'-P energy: -36.793
tors. eta vs tors. theta energy: -36.323
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 463
Temperature: 1.200000
Total energy: -540.608234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.608234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.728763 (E_RNA)
where:
Base-Base interactions energy: -296.905
where: short stacking energy: -149.820
Base-Backbone interact. energy: -0.714
local terms energy: -243.109653
where:
bonds (distance) C4'-P energy: -56.734
bonds (distance) P-C4' energy: -69.742
flat angles C4'-P-C4' energy: -58.759
flat angles P-C4'-P energy: -33.289
tors. eta vs tors. theta energy: -24.585
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 463
Temperature: 1.250000
Total energy: -470.708865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.708865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.152618 (E_RNA)
where:
Base-Base interactions energy: -248.676
where: short stacking energy: -126.330
Base-Backbone interact. energy: -2.953
local terms energy: -219.523078
where:
bonds (distance) C4'-P energy: -56.649
bonds (distance) P-C4' energy: -70.008
flat angles C4'-P-C4' energy: -45.741
flat angles P-C4'-P energy: -33.895
tors. eta vs tors. theta energy: -13.230
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 463
Temperature: 1.300000
Total energy: -441.796299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.796299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.089703 (E_RNA)
where:
Base-Base interactions energy: -209.321
where: short stacking energy: -97.966
Base-Backbone interact. energy: -2.200
local terms energy: -230.569066
where:
bonds (distance) C4'-P energy: -63.069
bonds (distance) P-C4' energy: -56.293
flat angles C4'-P-C4' energy: -64.665
flat angles P-C4'-P energy: -38.089
tors. eta vs tors. theta energy: -8.452
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -435.057165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.057165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.592507 (E_RNA)
where:
Base-Base interactions energy: -234.912
where: short stacking energy: -113.690
Base-Backbone interact. energy: -3.321
local terms energy: -197.358990
where:
bonds (distance) C4'-P energy: -46.747
bonds (distance) P-C4' energy: -50.884
flat angles C4'-P-C4' energy: -59.117
flat angles P-C4'-P energy: -34.378
tors. eta vs tors. theta energy: -6.233
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -1041.179826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.179826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.277151 (E_RNA)
where:
Base-Base interactions energy: -680.331
where: short stacking energy: -303.169
Base-Backbone interact. energy: -1.400
local terms energy: -359.547080
where:
bonds (distance) C4'-P energy: -64.424
bonds (distance) P-C4' energy: -75.522
flat angles C4'-P-C4' energy: -75.929
flat angles P-C4'-P energy: -50.286
tors. eta vs tors. theta energy: -93.386
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 464
Temperature: 0.950000
Total energy: -993.675675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.675675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.154643 (E_RNA)
where:
Base-Base interactions energy: -658.977
where: short stacking energy: -282.202
Base-Backbone interact. energy: -1.478
local terms energy: -333.699090
where:
bonds (distance) C4'-P energy: -67.835
bonds (distance) P-C4' energy: -64.086
flat angles C4'-P-C4' energy: -75.141
flat angles P-C4'-P energy: -43.363
tors. eta vs tors. theta energy: -83.275
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 464
Temperature: 1.000000
Total energy: -978.534189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.534189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.822079 (E_RNA)
where:
Base-Base interactions energy: -657.490
where: short stacking energy: -289.134
Base-Backbone interact. energy: -1.836
local terms energy: -319.496513
where:
bonds (distance) C4'-P energy: -56.975
bonds (distance) P-C4' energy: -71.815
flat angles C4'-P-C4' energy: -73.533
flat angles P-C4'-P energy: -39.218
tors. eta vs tors. theta energy: -77.956
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 464
Temperature: 1.050000
Total energy: -811.888631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.888631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.311471 (E_RNA)
where:
Base-Base interactions energy: -496.813
where: short stacking energy: -234.569
Base-Backbone interact. energy: -0.785
local terms energy: -314.713791
where:
bonds (distance) C4'-P energy: -68.620
bonds (distance) P-C4' energy: -66.040
flat angles C4'-P-C4' energy: -63.284
flat angles P-C4'-P energy: -47.537
tors. eta vs tors. theta energy: -69.233
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 464
Temperature: 1.100000
Total energy: -645.600962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.600962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.914458 (E_RNA)
where:
Base-Base interactions energy: -357.454
where: short stacking energy: -179.763
Base-Backbone interact. energy: 2.556
local terms energy: -291.016327
where:
bonds (distance) C4'-P energy: -67.273
bonds (distance) P-C4' energy: -65.660
flat angles C4'-P-C4' energy: -64.443
flat angles P-C4'-P energy: -45.638
tors. eta vs tors. theta energy: -48.002
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 464
Temperature: 1.150000
Total energy: -622.563662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.563662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.451414 (E_RNA)
where:
Base-Base interactions energy: -372.759
where: short stacking energy: -191.093
Base-Backbone interact. energy: -2.124
local terms energy: -248.568502
where:
bonds (distance) C4'-P energy: -54.119
bonds (distance) P-C4' energy: -64.604
flat angles C4'-P-C4' energy: -56.309
flat angles P-C4'-P energy: -28.452
tors. eta vs tors. theta energy: -45.085
Dist. restrs. and SS energy: 0.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 464
Temperature: 1.200000
Total energy: -494.850531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.850531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.631158 (E_RNA)
where:
Base-Base interactions energy: -267.344
where: short stacking energy: -132.847
Base-Backbone interact. energy: 1.178
local terms energy: -229.465040
where:
bonds (distance) C4'-P energy: -55.565
bonds (distance) P-C4' energy: -69.420
flat angles C4'-P-C4' energy: -48.584
flat angles P-C4'-P energy: -33.859
tors. eta vs tors. theta energy: -22.037
Dist. restrs. and SS energy: 0.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 464
Temperature: 1.250000
Total energy: -524.723637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.723637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.277092 (E_RNA)
where:
Base-Base interactions energy: -292.331
where: short stacking energy: -131.636
Base-Backbone interact. energy: -0.075
local terms energy: -232.871057
where:
bonds (distance) C4'-P energy: -54.186
bonds (distance) P-C4' energy: -64.061
flat angles C4'-P-C4' energy: -53.518
flat angles P-C4'-P energy: -41.692
tors. eta vs tors. theta energy: -19.413
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 464
Temperature: 1.300000
Total energy: -478.302660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.302660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.470343 (E_RNA)
where:
Base-Base interactions energy: -271.375
where: short stacking energy: -130.344
Base-Backbone interact. energy: 4.495
local terms energy: -211.590830
where:
bonds (distance) C4'-P energy: -48.499
bonds (distance) P-C4' energy: -59.914
flat angles C4'-P-C4' energy: -58.472
flat angles P-C4'-P energy: -33.466
tors. eta vs tors. theta energy: -11.240
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -471.693898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.693898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.716772 (E_RNA)
where:
Base-Base interactions energy: -257.660
where: short stacking energy: -131.353
Base-Backbone interact. energy: -0.943
local terms energy: -214.113927
where:
bonds (distance) C4'-P energy: -49.493
bonds (distance) P-C4' energy: -59.174
flat angles C4'-P-C4' energy: -53.703
flat angles P-C4'-P energy: -33.587
tors. eta vs tors. theta energy: -18.157
Dist. restrs. and SS energy: 1.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -1046.939150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.939150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.135319 (E_RNA)
where:
Base-Base interactions energy: -688.783
where: short stacking energy: -312.306
Base-Backbone interact. energy: 2.644
local terms energy: -360.996705
where:
bonds (distance) C4'-P energy: -68.418
bonds (distance) P-C4' energy: -71.766
flat angles C4'-P-C4' energy: -77.140
flat angles P-C4'-P energy: -53.756
tors. eta vs tors. theta energy: -89.916
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 465
Temperature: 0.950000
Total energy: -999.300108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.300108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.560136 (E_RNA)
where:
Base-Base interactions energy: -661.328
where: short stacking energy: -280.359
Base-Backbone interact. energy: 1.191
local terms energy: -339.422596
where:
bonds (distance) C4'-P energy: -65.947
bonds (distance) P-C4' energy: -65.765
flat angles C4'-P-C4' energy: -70.662
flat angles P-C4'-P energy: -46.319
tors. eta vs tors. theta energy: -90.730
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 465
Temperature: 1.000000
Total energy: -968.284353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.284353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.433293 (E_RNA)
where:
Base-Base interactions energy: -633.549
where: short stacking energy: -282.596
Base-Backbone interact. energy: -1.958
local terms energy: -332.926153
where:
bonds (distance) C4'-P energy: -58.634
bonds (distance) P-C4' energy: -59.963
flat angles C4'-P-C4' energy: -78.135
flat angles P-C4'-P energy: -54.827
tors. eta vs tors. theta energy: -81.366
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 465
Temperature: 1.050000
Total energy: -823.260671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.260671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.376652 (E_RNA)
where:
Base-Base interactions energy: -517.261
where: short stacking energy: -250.477
Base-Backbone interact. energy: -0.728
local terms energy: -305.387138
where:
bonds (distance) C4'-P energy: -65.838
bonds (distance) P-C4' energy: -68.644
flat angles C4'-P-C4' energy: -61.017
flat angles P-C4'-P energy: -40.685
tors. eta vs tors. theta energy: -69.203
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 465
Temperature: 1.100000
Total energy: -617.282937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.282937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.616560 (E_RNA)
where:
Base-Base interactions energy: -351.758
where: short stacking energy: -173.577
Base-Backbone interact. energy: -0.693
local terms energy: -265.164957
where:
bonds (distance) C4'-P energy: -71.267
bonds (distance) P-C4' energy: -69.276
flat angles C4'-P-C4' energy: -61.427
flat angles P-C4'-P energy: -26.842
tors. eta vs tors. theta energy: -36.353
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 465
Temperature: 1.150000
Total energy: -529.962936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.962936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.086217 (E_RNA)
where:
Base-Base interactions energy: -289.916
where: short stacking energy: -160.076
Base-Backbone interact. energy: -0.049
local terms energy: -240.120879
where:
bonds (distance) C4'-P energy: -66.956
bonds (distance) P-C4' energy: -58.935
flat angles C4'-P-C4' energy: -47.425
flat angles P-C4'-P energy: -41.189
tors. eta vs tors. theta energy: -25.616
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 465
Temperature: 1.200000
Total energy: -552.385642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.385642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.440235 (E_RNA)
where:
Base-Base interactions energy: -317.637
where: short stacking energy: -149.522
Base-Backbone interact. energy: 3.089
local terms energy: -237.892711
where:
bonds (distance) C4'-P energy: -48.231
bonds (distance) P-C4' energy: -62.901
flat angles C4'-P-C4' energy: -61.242
flat angles P-C4'-P energy: -38.990
tors. eta vs tors. theta energy: -26.529
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 465
Temperature: 1.250000
Total energy: -475.345272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.345272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.886996 (E_RNA)
where:
Base-Base interactions energy: -255.668
where: short stacking energy: -122.406
Base-Backbone interact. energy: -0.910
local terms energy: -219.308755
where:
bonds (distance) C4'-P energy: -61.232
bonds (distance) P-C4' energy: -60.902
flat angles C4'-P-C4' energy: -52.161
flat angles P-C4'-P energy: -40.433
tors. eta vs tors. theta energy: -4.580
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 465
Temperature: 1.300000
Total energy: -455.180258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.180258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.907078 (E_RNA)
where:
Base-Base interactions energy: -237.964
where: short stacking energy: -96.745
Base-Backbone interact. energy: -1.991
local terms energy: -215.952466
where:
bonds (distance) C4'-P energy: -53.153
bonds (distance) P-C4' energy: -60.850
flat angles C4'-P-C4' energy: -52.126
flat angles P-C4'-P energy: -39.939
tors. eta vs tors. theta energy: -9.885
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -431.825719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.825719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.552970 (E_RNA)
where:
Base-Base interactions energy: -223.386
where: short stacking energy: -104.057
Base-Backbone interact. energy: -1.907
local terms energy: -207.260493
where:
bonds (distance) C4'-P energy: -47.459
bonds (distance) P-C4' energy: -64.499
flat angles C4'-P-C4' energy: -56.394
flat angles P-C4'-P energy: -40.312
tors. eta vs tors. theta energy: 1.403
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -1042.389203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.389203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.450158 (E_RNA)
where:
Base-Base interactions energy: -668.551
where: short stacking energy: -310.896
Base-Backbone interact. energy: -3.229
local terms energy: -370.669317
where:
bonds (distance) C4'-P energy: -74.718
bonds (distance) P-C4' energy: -71.869
flat angles C4'-P-C4' energy: -87.627
flat angles P-C4'-P energy: -46.932
tors. eta vs tors. theta energy: -89.525
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 466
Temperature: 0.950000
Total energy: -986.816490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.816490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.144530 (E_RNA)
where:
Base-Base interactions energy: -662.750
where: short stacking energy: -259.248
Base-Backbone interact. energy: -1.598
local terms energy: -322.796920
where:
bonds (distance) C4'-P energy: -60.620
bonds (distance) P-C4' energy: -72.350
flat angles C4'-P-C4' energy: -71.151
flat angles P-C4'-P energy: -46.456
tors. eta vs tors. theta energy: -72.220
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 466
Temperature: 1.000000
Total energy: -982.421844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.421844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.576484 (E_RNA)
where:
Base-Base interactions energy: -653.046
where: short stacking energy: -267.026
Base-Backbone interact. energy: 0.235
local terms energy: -329.765440
where:
bonds (distance) C4'-P energy: -72.758
bonds (distance) P-C4' energy: -73.327
flat angles C4'-P-C4' energy: -73.214
flat angles P-C4'-P energy: -32.670
tors. eta vs tors. theta energy: -77.796
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 466
Temperature: 1.050000
Total energy: -802.571238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.571238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.623040 (E_RNA)
where:
Base-Base interactions energy: -504.680
where: short stacking energy: -234.889
Base-Backbone interact. energy: 0.411
local terms energy: -298.353829
where:
bonds (distance) C4'-P energy: -61.293
bonds (distance) P-C4' energy: -70.431
flat angles C4'-P-C4' energy: -68.224
flat angles P-C4'-P energy: -31.928
tors. eta vs tors. theta energy: -66.477
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 466
Temperature: 1.100000
Total energy: -643.951991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.951991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.555054 (E_RNA)
where:
Base-Base interactions energy: -383.825
where: short stacking energy: -203.749
Base-Backbone interact. energy: -1.888
local terms energy: -258.842430
where:
bonds (distance) C4'-P energy: -65.939
bonds (distance) P-C4' energy: -50.724
flat angles C4'-P-C4' energy: -59.128
flat angles P-C4'-P energy: -40.107
tors. eta vs tors. theta energy: -42.944
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 466
Temperature: 1.150000
Total energy: -565.810793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.810793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.435572 (E_RNA)
where:
Base-Base interactions energy: -302.283
where: short stacking energy: -145.984
Base-Backbone interact. energy: -0.841
local terms energy: -263.311353
where:
bonds (distance) C4'-P energy: -60.170
bonds (distance) P-C4' energy: -70.182
flat angles C4'-P-C4' energy: -59.395
flat angles P-C4'-P energy: -36.432
tors. eta vs tors. theta energy: -37.132
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 466
Temperature: 1.200000
Total energy: -521.355192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.355192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.834165 (E_RNA)
where:
Base-Base interactions energy: -286.427
where: short stacking energy: -138.156
Base-Backbone interact. energy: 0.842
local terms energy: -236.249007
where:
bonds (distance) C4'-P energy: -57.724
bonds (distance) P-C4' energy: -62.066
flat angles C4'-P-C4' energy: -59.340
flat angles P-C4'-P energy: -35.548
tors. eta vs tors. theta energy: -21.570
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 466
Temperature: 1.250000
Total energy: -526.436083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.436083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.600752 (E_RNA)
where:
Base-Base interactions energy: -292.695
where: short stacking energy: -111.216
Base-Backbone interact. energy: 0.727
local terms energy: -234.633317
where:
bonds (distance) C4'-P energy: -61.926
bonds (distance) P-C4' energy: -72.050
flat angles C4'-P-C4' energy: -57.903
flat angles P-C4'-P energy: -27.386
tors. eta vs tors. theta energy: -15.368
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 466
Temperature: 1.300000
Total energy: -445.999859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.999859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.953645 (E_RNA)
where:
Base-Base interactions energy: -244.766
where: short stacking energy: -108.246
Base-Backbone interact. energy: 2.561
local terms energy: -205.749520
where:
bonds (distance) C4'-P energy: -50.918
bonds (distance) P-C4' energy: -66.216
flat angles C4'-P-C4' energy: -44.010
flat angles P-C4'-P energy: -33.694
tors. eta vs tors. theta energy: -10.911
Dist. restrs. and SS energy: 1.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -424.257921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.257921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.667584 (E_RNA)
where:
Base-Base interactions energy: -229.910
where: short stacking energy: -113.318
Base-Backbone interact. energy: -0.813
local terms energy: -193.945040
where:
bonds (distance) C4'-P energy: -53.789
bonds (distance) P-C4' energy: -59.096
flat angles C4'-P-C4' energy: -39.801
flat angles P-C4'-P energy: -27.991
tors. eta vs tors. theta energy: -13.267
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -1064.032323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.032323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.221350 (E_RNA)
where:
Base-Base interactions energy: -694.341
where: short stacking energy: -311.532
Base-Backbone interact. energy: -0.581
local terms energy: -369.299075
where:
bonds (distance) C4'-P energy: -78.778
bonds (distance) P-C4' energy: -74.481
flat angles C4'-P-C4' energy: -67.982
flat angles P-C4'-P energy: -49.851
tors. eta vs tors. theta energy: -98.207
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 467
Temperature: 0.950000
Total energy: -994.688706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.688706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.076519 (E_RNA)
where:
Base-Base interactions energy: -660.431
where: short stacking energy: -253.804
Base-Backbone interact. energy: -1.433
local terms energy: -333.212668
where:
bonds (distance) C4'-P energy: -71.846
bonds (distance) P-C4' energy: -73.151
flat angles C4'-P-C4' energy: -74.684
flat angles P-C4'-P energy: -37.069
tors. eta vs tors. theta energy: -76.463
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 467
Temperature: 1.000000
Total energy: -977.092284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.092284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.355126 (E_RNA)
where:
Base-Base interactions energy: -647.874
where: short stacking energy: -293.540
Base-Backbone interact. energy: -0.371
local terms energy: -329.109573
where:
bonds (distance) C4'-P energy: -60.303
bonds (distance) P-C4' energy: -70.223
flat angles C4'-P-C4' energy: -70.326
flat angles P-C4'-P energy: -48.573
tors. eta vs tors. theta energy: -79.685
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 467
Temperature: 1.050000
Total energy: -790.527948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.527948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.239630 (E_RNA)
where:
Base-Base interactions energy: -489.776
where: short stacking energy: -227.800
Base-Backbone interact. energy: 1.205
local terms energy: -302.669263
where:
bonds (distance) C4'-P energy: -58.642
bonds (distance) P-C4' energy: -62.063
flat angles C4'-P-C4' energy: -70.588
flat angles P-C4'-P energy: -43.976
tors. eta vs tors. theta energy: -67.400
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 467
Temperature: 1.100000
Total energy: -635.111075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.111075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.581759 (E_RNA)
where:
Base-Base interactions energy: -363.098
where: short stacking energy: -175.711
Base-Backbone interact. energy: -2.325
local terms energy: -270.158670
where:
bonds (distance) C4'-P energy: -66.716
bonds (distance) P-C4' energy: -63.088
flat angles C4'-P-C4' energy: -55.597
flat angles P-C4'-P energy: -37.694
tors. eta vs tors. theta energy: -47.063
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 467
Temperature: 1.150000
Total energy: -520.543061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.543061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.166302 (E_RNA)
where:
Base-Base interactions energy: -274.137
where: short stacking energy: -129.684
Base-Backbone interact. energy: 0.077
local terms energy: -247.105512
where:
bonds (distance) C4'-P energy: -71.564
bonds (distance) P-C4' energy: -65.819
flat angles C4'-P-C4' energy: -62.031
flat angles P-C4'-P energy: -32.310
tors. eta vs tors. theta energy: -15.382
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 467
Temperature: 1.200000
Total energy: -493.144064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.144064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.589288 (E_RNA)
where:
Base-Base interactions energy: -285.422
where: short stacking energy: -132.665
Base-Backbone interact. energy: -1.088
local terms energy: -207.078795
where:
bonds (distance) C4'-P energy: -56.378
bonds (distance) P-C4' energy: -62.302
flat angles C4'-P-C4' energy: -38.003
flat angles P-C4'-P energy: -38.852
tors. eta vs tors. theta energy: -11.543
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 467
Temperature: 1.250000
Total energy: -462.284026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.284026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.939294 (E_RNA)
where:
Base-Base interactions energy: -243.997
where: short stacking energy: -107.254
Base-Backbone interact. energy: -2.569
local terms energy: -216.373051
where:
bonds (distance) C4'-P energy: -62.905
bonds (distance) P-C4' energy: -62.406
flat angles C4'-P-C4' energy: -46.407
flat angles P-C4'-P energy: -36.738
tors. eta vs tors. theta energy: -7.916
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 467
Temperature: 1.300000
Total energy: -444.914873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.914873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.220283 (E_RNA)
where:
Base-Base interactions energy: -226.955
where: short stacking energy: -117.355
Base-Backbone interact. energy: -0.454
local terms energy: -220.811383
where:
bonds (distance) C4'-P energy: -55.531
bonds (distance) P-C4' energy: -55.360
flat angles C4'-P-C4' energy: -53.345
flat angles P-C4'-P energy: -39.961
tors. eta vs tors. theta energy: -16.615
Dist. restrs. and SS energy: 3.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -424.180979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.180979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.378266 (E_RNA)
where:
Base-Base interactions energy: -230.748
where: short stacking energy: -110.685
Base-Backbone interact. energy: -2.167
local terms energy: -193.463082
where:
bonds (distance) C4'-P energy: -54.907
bonds (distance) P-C4' energy: -46.504
flat angles C4'-P-C4' energy: -50.751
flat angles P-C4'-P energy: -32.253
tors. eta vs tors. theta energy: -9.049
Dist. restrs. and SS energy: 2.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -1071.701133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.701133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.069534 (E_RNA)
where:
Base-Base interactions energy: -702.539
where: short stacking energy: -317.919
Base-Backbone interact. energy: -1.589
local terms energy: -367.942037
where:
bonds (distance) C4'-P energy: -59.297
bonds (distance) P-C4' energy: -75.837
flat angles C4'-P-C4' energy: -73.253
flat angles P-C4'-P energy: -48.397
tors. eta vs tors. theta energy: -111.159
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 468
Temperature: 0.950000
Total energy: -971.850190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.850190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.029226 (E_RNA)
where:
Base-Base interactions energy: -618.132
where: short stacking energy: -292.390
Base-Backbone interact. energy: 3.332
local terms energy: -357.229443
where:
bonds (distance) C4'-P energy: -71.870
bonds (distance) P-C4' energy: -70.762
flat angles C4'-P-C4' energy: -69.682
flat angles P-C4'-P energy: -47.616
tors. eta vs tors. theta energy: -97.300
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 468
Temperature: 1.000000
Total energy: -977.562708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.562708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.784955 (E_RNA)
where:
Base-Base interactions energy: -659.217
where: short stacking energy: -274.074
Base-Backbone interact. energy: -1.199
local terms energy: -317.368989
where:
bonds (distance) C4'-P energy: -55.089
bonds (distance) P-C4' energy: -60.059
flat angles C4'-P-C4' energy: -76.827
flat angles P-C4'-P energy: -44.864
tors. eta vs tors. theta energy: -80.530
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 468
Temperature: 1.050000
Total energy: -807.717170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.717170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.371636 (E_RNA)
where:
Base-Base interactions energy: -499.917
where: short stacking energy: -242.454
Base-Backbone interact. energy: -1.541
local terms energy: -306.914259
where:
bonds (distance) C4'-P energy: -56.838
bonds (distance) P-C4' energy: -67.287
flat angles C4'-P-C4' energy: -80.330
flat angles P-C4'-P energy: -42.443
tors. eta vs tors. theta energy: -60.017
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 468
Temperature: 1.100000
Total energy: -579.122116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.122116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.250467 (E_RNA)
where:
Base-Base interactions energy: -331.345
where: short stacking energy: -167.511
Base-Backbone interact. energy: -2.392
local terms energy: -245.513488
where:
bonds (distance) C4'-P energy: -66.018
bonds (distance) P-C4' energy: -63.335
flat angles C4'-P-C4' energy: -52.357
flat angles P-C4'-P energy: -37.016
tors. eta vs tors. theta energy: -26.788
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 468
Temperature: 1.150000
Total energy: -602.728022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.728022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.529573 (E_RNA)
where:
Base-Base interactions energy: -339.958
where: short stacking energy: -166.933
Base-Backbone interact. energy: 0.887
local terms energy: -264.458551
where:
bonds (distance) C4'-P energy: -58.866
bonds (distance) P-C4' energy: -70.538
flat angles C4'-P-C4' energy: -57.101
flat angles P-C4'-P energy: -37.409
tors. eta vs tors. theta energy: -40.544
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 468
Temperature: 1.200000
Total energy: -537.974905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.974905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.285172 (E_RNA)
where:
Base-Base interactions energy: -314.734
where: short stacking energy: -162.590
Base-Backbone interact. energy: -0.365
local terms energy: -223.186490
where:
bonds (distance) C4'-P energy: -53.753
bonds (distance) P-C4' energy: -51.147
flat angles C4'-P-C4' energy: -58.787
flat angles P-C4'-P energy: -36.032
tors. eta vs tors. theta energy: -23.467
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 468
Temperature: 1.250000
Total energy: -516.396934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.396934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.756095 (E_RNA)
where:
Base-Base interactions energy: -290.398
where: short stacking energy: -124.546
Base-Backbone interact. energy: -1.929
local terms energy: -224.429487
where:
bonds (distance) C4'-P energy: -59.703
bonds (distance) P-C4' energy: -57.998
flat angles C4'-P-C4' energy: -69.293
flat angles P-C4'-P energy: -35.231
tors. eta vs tors. theta energy: -2.205
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 468
Temperature: 1.300000
Total energy: -476.550585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.550585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.906827 (E_RNA)
where:
Base-Base interactions energy: -245.614
where: short stacking energy: -125.785
Base-Backbone interact. energy: -0.267
local terms energy: -231.026558
where:
bonds (distance) C4'-P energy: -63.581
bonds (distance) P-C4' energy: -63.851
flat angles C4'-P-C4' energy: -54.829
flat angles P-C4'-P energy: -32.442
tors. eta vs tors. theta energy: -16.323
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -448.947704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.947704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.493035 (E_RNA)
where:
Base-Base interactions energy: -258.627
where: short stacking energy: -128.218
Base-Backbone interact. energy: 2.131
local terms energy: -192.997447
where:
bonds (distance) C4'-P energy: -62.385
bonds (distance) P-C4' energy: -47.309
flat angles C4'-P-C4' energy: -41.548
flat angles P-C4'-P energy: -29.591
tors. eta vs tors. theta energy: -12.164
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -1057.234933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.234933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.586559 (E_RNA)
where:
Base-Base interactions energy: -688.902
where: short stacking energy: -321.896
Base-Backbone interact. energy: -1.398
local terms energy: -367.286601
where:
bonds (distance) C4'-P energy: -65.011
bonds (distance) P-C4' energy: -72.586
flat angles C4'-P-C4' energy: -79.868
flat angles P-C4'-P energy: -49.857
tors. eta vs tors. theta energy: -99.964
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 469
Temperature: 0.950000
Total energy: -980.514261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.514261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.667297 (E_RNA)
where:
Base-Base interactions energy: -637.574
where: short stacking energy: -290.938
Base-Backbone interact. energy: 0.318
local terms energy: -343.411531
where:
bonds (distance) C4'-P energy: -65.194
bonds (distance) P-C4' energy: -66.376
flat angles C4'-P-C4' energy: -82.688
flat angles P-C4'-P energy: -49.113
tors. eta vs tors. theta energy: -80.040
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 469
Temperature: 1.000000
Total energy: -944.937487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.937487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.050568 (E_RNA)
where:
Base-Base interactions energy: -630.638
where: short stacking energy: -277.658
Base-Backbone interact. energy: -2.437
local terms energy: -311.975335
where:
bonds (distance) C4'-P energy: -67.338
bonds (distance) P-C4' energy: -62.078
flat angles C4'-P-C4' energy: -61.829
flat angles P-C4'-P energy: -41.533
tors. eta vs tors. theta energy: -79.197
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 469
Temperature: 1.050000
Total energy: -792.135855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.135855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.239435 (E_RNA)
where:
Base-Base interactions energy: -488.738
where: short stacking energy: -231.263
Base-Backbone interact. energy: 1.669
local terms energy: -305.169617
where:
bonds (distance) C4'-P energy: -69.239
bonds (distance) P-C4' energy: -68.345
flat angles C4'-P-C4' energy: -59.639
flat angles P-C4'-P energy: -40.084
tors. eta vs tors. theta energy: -67.863
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 469
Temperature: 1.100000
Total energy: -585.191950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.191950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.415612 (E_RNA)
where:
Base-Base interactions energy: -330.529
where: short stacking energy: -155.897
Base-Backbone interact. energy: -1.829
local terms energy: -253.058212
where:
bonds (distance) C4'-P energy: -59.621
bonds (distance) P-C4' energy: -64.270
flat angles C4'-P-C4' energy: -64.147
flat angles P-C4'-P energy: -32.222
tors. eta vs tors. theta energy: -32.798
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 469
Temperature: 1.150000
Total energy: -606.394359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.394359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.636191 (E_RNA)
where:
Base-Base interactions energy: -377.620
where: short stacking energy: -177.327
Base-Backbone interact. energy: 0.299
local terms energy: -229.314401
where:
bonds (distance) C4'-P energy: -42.873
bonds (distance) P-C4' energy: -58.928
flat angles C4'-P-C4' energy: -59.950
flat angles P-C4'-P energy: -41.332
tors. eta vs tors. theta energy: -26.232
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 469
Temperature: 1.200000
Total energy: -531.832529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.832529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.479485 (E_RNA)
where:
Base-Base interactions energy: -295.146
where: short stacking energy: -160.827
Base-Backbone interact. energy: -1.695
local terms energy: -235.638053
where:
bonds (distance) C4'-P energy: -49.284
bonds (distance) P-C4' energy: -55.460
flat angles C4'-P-C4' energy: -63.683
flat angles P-C4'-P energy: -35.627
tors. eta vs tors. theta energy: -31.584
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 469
Temperature: 1.250000
Total energy: -492.051382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.051382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.470177 (E_RNA)
where:
Base-Base interactions energy: -275.627
where: short stacking energy: -135.911
Base-Backbone interact. energy: 1.425
local terms energy: -218.268234
where:
bonds (distance) C4'-P energy: -64.527
bonds (distance) P-C4' energy: -57.013
flat angles C4'-P-C4' energy: -53.471
flat angles P-C4'-P energy: -33.916
tors. eta vs tors. theta energy: -9.340
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 469
Temperature: 1.300000
Total energy: -469.583356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.583356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.954756 (E_RNA)
where:
Base-Base interactions energy: -247.242
where: short stacking energy: -110.391
Base-Backbone interact. energy: -1.124
local terms energy: -221.588355
where:
bonds (distance) C4'-P energy: -65.824
bonds (distance) P-C4' energy: -55.134
flat angles C4'-P-C4' energy: -55.393
flat angles P-C4'-P energy: -42.397
tors. eta vs tors. theta energy: -2.841
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -439.002427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.002427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.163614 (E_RNA)
where:
Base-Base interactions energy: -238.620
where: short stacking energy: -125.674
Base-Backbone interact. energy: 2.359
local terms energy: -202.902788
where:
bonds (distance) C4'-P energy: -56.111
bonds (distance) P-C4' energy: -52.691
flat angles C4'-P-C4' energy: -55.310
flat angles P-C4'-P energy: -26.365
tors. eta vs tors. theta energy: -12.427
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -1045.043979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.043979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.089077 (E_RNA)
where:
Base-Base interactions energy: -688.420
where: short stacking energy: -297.945
Base-Backbone interact. energy: -0.792
local terms energy: -355.877435
where:
bonds (distance) C4'-P energy: -64.170
bonds (distance) P-C4' energy: -72.146
flat angles C4'-P-C4' energy: -73.447
flat angles P-C4'-P energy: -53.462
tors. eta vs tors. theta energy: -92.653
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 470
Temperature: 0.950000
Total energy: -1016.759746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.759746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.926654 (E_RNA)
where:
Base-Base interactions energy: -661.727
where: short stacking energy: -286.070
Base-Backbone interact. energy: -0.893
local terms energy: -354.306621
where:
bonds (distance) C4'-P energy: -72.674
bonds (distance) P-C4' energy: -65.494
flat angles C4'-P-C4' energy: -70.704
flat angles P-C4'-P energy: -53.645
tors. eta vs tors. theta energy: -91.789
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 470
Temperature: 1.000000
Total energy: -938.531321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.531321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.893876 (E_RNA)
where:
Base-Base interactions energy: -619.281
where: short stacking energy: -256.861
Base-Backbone interact. energy: -2.017
local terms energy: -317.595184
where:
bonds (distance) C4'-P energy: -57.953
bonds (distance) P-C4' energy: -56.771
flat angles C4'-P-C4' energy: -67.208
flat angles P-C4'-P energy: -52.570
tors. eta vs tors. theta energy: -83.093
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 470
Temperature: 1.050000
Total energy: -776.238644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.238644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.464593 (E_RNA)
where:
Base-Base interactions energy: -479.267
where: short stacking energy: -242.113
Base-Backbone interact. energy: 1.637
local terms energy: -298.834292
where:
bonds (distance) C4'-P energy: -48.836
bonds (distance) P-C4' energy: -65.294
flat angles C4'-P-C4' energy: -74.203
flat angles P-C4'-P energy: -45.281
tors. eta vs tors. theta energy: -65.220
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 470
Temperature: 1.100000
Total energy: -611.229166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.229166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.449885 (E_RNA)
where:
Base-Base interactions energy: -335.810
where: short stacking energy: -190.212
Base-Backbone interact. energy: 1.295
local terms energy: -276.934218
where:
bonds (distance) C4'-P energy: -65.195
bonds (distance) P-C4' energy: -69.548
flat angles C4'-P-C4' energy: -69.552
flat angles P-C4'-P energy: -39.973
tors. eta vs tors. theta energy: -32.667
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 470
Temperature: 1.150000
Total energy: -561.605534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.605534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.792818 (E_RNA)
where:
Base-Base interactions energy: -321.435
where: short stacking energy: -157.201
Base-Backbone interact. energy: -2.073
local terms energy: -238.284844
where:
bonds (distance) C4'-P energy: -51.319
bonds (distance) P-C4' energy: -59.707
flat angles C4'-P-C4' energy: -68.831
flat angles P-C4'-P energy: -32.293
tors. eta vs tors. theta energy: -26.135
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 470
Temperature: 1.200000
Total energy: -535.209376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.209376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.355361 (E_RNA)
where:
Base-Base interactions energy: -292.389
where: short stacking energy: -150.644
Base-Backbone interact. energy: 0.450
local terms energy: -243.416643
where:
bonds (distance) C4'-P energy: -60.708
bonds (distance) P-C4' energy: -72.165
flat angles C4'-P-C4' energy: -52.443
flat angles P-C4'-P energy: -38.052
tors. eta vs tors. theta energy: -20.049
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 470
Temperature: 1.250000
Total energy: -494.856460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.856460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.474592 (E_RNA)
where:
Base-Base interactions energy: -270.019
where: short stacking energy: -147.087
Base-Backbone interact. energy: -1.689
local terms energy: -223.766520
where:
bonds (distance) C4'-P energy: -58.102
bonds (distance) P-C4' energy: -62.774
flat angles C4'-P-C4' energy: -48.531
flat angles P-C4'-P energy: -37.420
tors. eta vs tors. theta energy: -16.939
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 470
Temperature: 1.300000
Total energy: -471.778595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.778595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.353872 (E_RNA)
where:
Base-Base interactions energy: -263.331
where: short stacking energy: -136.988
Base-Backbone interact. energy: -0.964
local terms energy: -208.058618
where:
bonds (distance) C4'-P energy: -58.956
bonds (distance) P-C4' energy: -53.845
flat angles C4'-P-C4' energy: -53.238
flat angles P-C4'-P energy: -30.980
tors. eta vs tors. theta energy: -11.040
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -429.502913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.502913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.473072 (E_RNA)
where:
Base-Base interactions energy: -239.999
where: short stacking energy: -119.683
Base-Backbone interact. energy: -0.493
local terms energy: -189.980972
where:
bonds (distance) C4'-P energy: -59.888
bonds (distance) P-C4' energy: -59.418
flat angles C4'-P-C4' energy: -43.868
flat angles P-C4'-P energy: -26.136
tors. eta vs tors. theta energy: -0.672
Dist. restrs. and SS energy: 0.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -1052.690759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.690759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.923462 (E_RNA)
where:
Base-Base interactions energy: -701.182
where: short stacking energy: -324.304
Base-Backbone interact. energy: -1.796
local terms energy: -349.945434
where:
bonds (distance) C4'-P energy: -72.051
bonds (distance) P-C4' energy: -64.774
flat angles C4'-P-C4' energy: -72.096
flat angles P-C4'-P energy: -47.292
tors. eta vs tors. theta energy: -93.733
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 471
Temperature: 0.950000
Total energy: -988.528003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.528003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.575458 (E_RNA)
where:
Base-Base interactions energy: -643.132
where: short stacking energy: -271.578
Base-Backbone interact. energy: -0.058
local terms energy: -345.385384
where:
bonds (distance) C4'-P energy: -61.845
bonds (distance) P-C4' energy: -68.400
flat angles C4'-P-C4' energy: -79.387
flat angles P-C4'-P energy: -46.705
tors. eta vs tors. theta energy: -89.049
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 471
Temperature: 1.000000
Total energy: -938.362006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.362006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.601915 (E_RNA)
where:
Base-Base interactions energy: -622.681
where: short stacking energy: -247.925
Base-Backbone interact. energy: -2.103
local terms energy: -313.817110
where:
bonds (distance) C4'-P energy: -63.909
bonds (distance) P-C4' energy: -69.618
flat angles C4'-P-C4' energy: -73.906
flat angles P-C4'-P energy: -45.039
tors. eta vs tors. theta energy: -61.345
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 471
Temperature: 1.050000
Total energy: -801.318391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.318391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.780481 (E_RNA)
where:
Base-Base interactions energy: -486.381
where: short stacking energy: -219.719
Base-Backbone interact. energy: -2.125
local terms energy: -313.275317
where:
bonds (distance) C4'-P energy: -70.327
bonds (distance) P-C4' energy: -68.921
flat angles C4'-P-C4' energy: -58.557
flat angles P-C4'-P energy: -48.143
tors. eta vs tors. theta energy: -67.328
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 471
Temperature: 1.100000
Total energy: -601.320198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.320198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.465274 (E_RNA)
where:
Base-Base interactions energy: -336.416
where: short stacking energy: -165.958
Base-Backbone interact. energy: -1.443
local terms energy: -263.605924
where:
bonds (distance) C4'-P energy: -66.447
bonds (distance) P-C4' energy: -65.134
flat angles C4'-P-C4' energy: -73.599
flat angles P-C4'-P energy: -36.755
tors. eta vs tors. theta energy: -21.670
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 471
Temperature: 1.150000
Total energy: -594.197115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.197115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.721685 (E_RNA)
where:
Base-Base interactions energy: -339.741
where: short stacking energy: -162.588
Base-Backbone interact. energy: -1.767
local terms energy: -253.214205
where:
bonds (distance) C4'-P energy: -60.845
bonds (distance) P-C4' energy: -68.981
flat angles C4'-P-C4' energy: -60.614
flat angles P-C4'-P energy: -39.992
tors. eta vs tors. theta energy: -22.782
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 471
Temperature: 1.200000
Total energy: -511.217413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.217413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.733595 (E_RNA)
where:
Base-Base interactions energy: -288.012
where: short stacking energy: -138.306
Base-Backbone interact. energy: -0.516
local terms energy: -223.205608
where:
bonds (distance) C4'-P energy: -55.206
bonds (distance) P-C4' energy: -51.401
flat angles C4'-P-C4' energy: -50.527
flat angles P-C4'-P energy: -44.493
tors. eta vs tors. theta energy: -21.579
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 471
Temperature: 1.250000
Total energy: -524.903958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.903958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.039513 (E_RNA)
where:
Base-Base interactions energy: -268.116
where: short stacking energy: -145.815
Base-Backbone interact. energy: 2.205
local terms energy: -259.128437
where:
bonds (distance) C4'-P energy: -64.297
bonds (distance) P-C4' energy: -65.673
flat angles C4'-P-C4' energy: -55.961
flat angles P-C4'-P energy: -40.935
tors. eta vs tors. theta energy: -32.262
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 471
Temperature: 1.300000
Total energy: -465.878626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.878626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.548200 (E_RNA)
where:
Base-Base interactions energy: -230.929
where: short stacking energy: -117.903
Base-Backbone interact. energy: -1.820
local terms energy: -233.799189
where:
bonds (distance) C4'-P energy: -55.180
bonds (distance) P-C4' energy: -67.703
flat angles C4'-P-C4' energy: -56.432
flat angles P-C4'-P energy: -47.076
tors. eta vs tors. theta energy: -7.408
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -411.871343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.871343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.030286 (E_RNA)
where:
Base-Base interactions energy: -210.812
where: short stacking energy: -91.325
Base-Backbone interact. energy: -0.543
local terms energy: -200.675318
where:
bonds (distance) C4'-P energy: -52.140
bonds (distance) P-C4' energy: -69.778
flat angles C4'-P-C4' energy: -51.115
flat angles P-C4'-P energy: -23.976
tors. eta vs tors. theta energy: -3.666
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -1055.097516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.097516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.247364 (E_RNA)
where:
Base-Base interactions energy: -681.864
where: short stacking energy: -313.312
Base-Backbone interact. energy: -1.390
local terms energy: -371.993112
where:
bonds (distance) C4'-P energy: -66.961
bonds (distance) P-C4' energy: -69.676
flat angles C4'-P-C4' energy: -78.447
flat angles P-C4'-P energy: -55.764
tors. eta vs tors. theta energy: -101.145
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 472
Temperature: 0.950000
Total energy: -972.691722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.691722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.011955 (E_RNA)
where:
Base-Base interactions energy: -615.952
where: short stacking energy: -275.100
Base-Backbone interact. energy: -0.389
local terms energy: -356.671693
where:
bonds (distance) C4'-P energy: -68.698
bonds (distance) P-C4' energy: -69.018
flat angles C4'-P-C4' energy: -78.796
flat angles P-C4'-P energy: -47.262
tors. eta vs tors. theta energy: -92.897
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 472
Temperature: 1.000000
Total energy: -984.156073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.156073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.270763 (E_RNA)
where:
Base-Base interactions energy: -659.283
where: short stacking energy: -271.984
Base-Backbone interact. energy: 0.727
local terms energy: -325.714928
where:
bonds (distance) C4'-P energy: -60.063
bonds (distance) P-C4' energy: -75.776
flat angles C4'-P-C4' energy: -66.971
flat angles P-C4'-P energy: -49.181
tors. eta vs tors. theta energy: -73.724
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 472
Temperature: 1.050000
Total energy: -726.722403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.722403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.953495 (E_RNA)
where:
Base-Base interactions energy: -452.269
where: short stacking energy: -203.450
Base-Backbone interact. energy: -2.444
local terms energy: -272.241175
where:
bonds (distance) C4'-P energy: -63.151
bonds (distance) P-C4' energy: -62.707
flat angles C4'-P-C4' energy: -59.894
flat angles P-C4'-P energy: -36.039
tors. eta vs tors. theta energy: -50.451
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 472
Temperature: 1.100000
Total energy: -609.878263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.878263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.276493 (E_RNA)
where:
Base-Base interactions energy: -330.317
where: short stacking energy: -174.381
Base-Backbone interact. energy: -0.627
local terms energy: -279.332660
where:
bonds (distance) C4'-P energy: -68.693
bonds (distance) P-C4' energy: -77.924
flat angles C4'-P-C4' energy: -57.996
flat angles P-C4'-P energy: -42.714
tors. eta vs tors. theta energy: -32.006
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 472
Temperature: 1.150000
Total energy: -551.327131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.327131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.716922 (E_RNA)
where:
Base-Base interactions energy: -319.535
where: short stacking energy: -144.755
Base-Backbone interact. energy: -0.210
local terms energy: -231.971192
where:
bonds (distance) C4'-P energy: -67.130
bonds (distance) P-C4' energy: -57.628
flat angles C4'-P-C4' energy: -55.171
flat angles P-C4'-P energy: -33.005
tors. eta vs tors. theta energy: -19.037
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 472
Temperature: 1.200000
Total energy: -556.090136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.090136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.373641 (E_RNA)
where:
Base-Base interactions energy: -309.709
where: short stacking energy: -161.375
Base-Backbone interact. energy: 1.488
local terms energy: -248.152027
where:
bonds (distance) C4'-P energy: -53.332
bonds (distance) P-C4' energy: -62.290
flat angles C4'-P-C4' energy: -48.189
flat angles P-C4'-P energy: -50.549
tors. eta vs tors. theta energy: -33.793
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 472
Temperature: 1.250000
Total energy: -506.376875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.376875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.849265 (E_RNA)
where:
Base-Base interactions energy: -274.886
where: short stacking energy: -127.585
Base-Backbone interact. energy: -0.793
local terms energy: -231.170096
where:
bonds (distance) C4'-P energy: -64.252
bonds (distance) P-C4' energy: -55.208
flat angles C4'-P-C4' energy: -72.412
flat angles P-C4'-P energy: -21.537
tors. eta vs tors. theta energy: -17.761
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 472
Temperature: 1.300000
Total energy: -478.585203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.585203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.300668 (E_RNA)
where:
Base-Base interactions energy: -255.958
where: short stacking energy: -133.291
Base-Backbone interact. energy: 2.217
local terms energy: -225.559494
where:
bonds (distance) C4'-P energy: -53.961
bonds (distance) P-C4' energy: -63.420
flat angles C4'-P-C4' energy: -54.917
flat angles P-C4'-P energy: -35.264
tors. eta vs tors. theta energy: -17.998
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -423.112300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.112300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.594581 (E_RNA)
where:
Base-Base interactions energy: -236.723
where: short stacking energy: -92.093
Base-Backbone interact. energy: -0.795
local terms energy: -186.076626
where:
bonds (distance) C4'-P energy: -41.054
bonds (distance) P-C4' energy: -64.547
flat angles C4'-P-C4' energy: -49.278
flat angles P-C4'-P energy: -22.560
tors. eta vs tors. theta energy: -8.637
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -1072.722105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.722105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.145472 (E_RNA)
where:
Base-Base interactions energy: -695.463
where: short stacking energy: -328.385
Base-Backbone interact. energy: -2.498
local terms energy: -375.184052
where:
bonds (distance) C4'-P energy: -66.940
bonds (distance) P-C4' energy: -70.296
flat angles C4'-P-C4' energy: -79.571
flat angles P-C4'-P energy: -52.665
tors. eta vs tors. theta energy: -105.712
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 473
Temperature: 0.950000
Total energy: -988.069738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.069738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.324187 (E_RNA)
where:
Base-Base interactions energy: -642.727
where: short stacking energy: -303.275
Base-Backbone interact. energy: -2.970
local terms energy: -342.626601
where:
bonds (distance) C4'-P energy: -65.631
bonds (distance) P-C4' energy: -73.654
flat angles C4'-P-C4' energy: -62.129
flat angles P-C4'-P energy: -43.206
tors. eta vs tors. theta energy: -98.006
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 473
Temperature: 1.000000
Total energy: -982.242628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.242628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.419929 (E_RNA)
where:
Base-Base interactions energy: -653.879
where: short stacking energy: -269.022
Base-Backbone interact. energy: 0.646
local terms energy: -329.187031
where:
bonds (distance) C4'-P energy: -64.460
bonds (distance) P-C4' energy: -62.448
flat angles C4'-P-C4' energy: -73.454
flat angles P-C4'-P energy: -50.829
tors. eta vs tors. theta energy: -77.996
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 473
Temperature: 1.050000
Total energy: -816.080466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.080466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.718661 (E_RNA)
where:
Base-Base interactions energy: -504.783
where: short stacking energy: -265.537
Base-Backbone interact. energy: -2.279
local terms energy: -309.657136
where:
bonds (distance) C4'-P energy: -63.067
bonds (distance) P-C4' energy: -66.768
flat angles C4'-P-C4' energy: -58.228
flat angles P-C4'-P energy: -45.121
tors. eta vs tors. theta energy: -76.474
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 473
Temperature: 1.100000
Total energy: -603.328209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.328209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.550443 (E_RNA)
where:
Base-Base interactions energy: -332.169
where: short stacking energy: -161.674
Base-Backbone interact. energy: 1.206
local terms energy: -272.587461
where:
bonds (distance) C4'-P energy: -64.001
bonds (distance) P-C4' energy: -64.678
flat angles C4'-P-C4' energy: -60.401
flat angles P-C4'-P energy: -46.435
tors. eta vs tors. theta energy: -37.072
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 473
Temperature: 1.150000
Total energy: -579.386103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.386103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.746156 (E_RNA)
where:
Base-Base interactions energy: -313.361
where: short stacking energy: -173.844
Base-Backbone interact. energy: -1.092
local terms energy: -265.292315
where:
bonds (distance) C4'-P energy: -59.098
bonds (distance) P-C4' energy: -58.067
flat angles C4'-P-C4' energy: -61.441
flat angles P-C4'-P energy: -36.952
tors. eta vs tors. theta energy: -49.735
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 473
Temperature: 1.200000
Total energy: -560.468477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.468477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.037181 (E_RNA)
where:
Base-Base interactions energy: -333.371
where: short stacking energy: -160.495
Base-Backbone interact. energy: -1.194
local terms energy: -226.472022
where:
bonds (distance) C4'-P energy: -50.514
bonds (distance) P-C4' energy: -66.290
flat angles C4'-P-C4' energy: -58.947
flat angles P-C4'-P energy: -32.964
tors. eta vs tors. theta energy: -17.756
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 473
Temperature: 1.250000
Total energy: -490.167441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.167441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.365455 (E_RNA)
where:
Base-Base interactions energy: -251.989
where: short stacking energy: -122.675
Base-Backbone interact. energy: 1.857
local terms energy: -240.233138
where:
bonds (distance) C4'-P energy: -67.313
bonds (distance) P-C4' energy: -62.676
flat angles C4'-P-C4' energy: -49.695
flat angles P-C4'-P energy: -41.370
tors. eta vs tors. theta energy: -19.178
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 473
Temperature: 1.300000
Total energy: -445.247037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.247037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.563073 (E_RNA)
where:
Base-Base interactions energy: -230.963
where: short stacking energy: -116.446
Base-Backbone interact. energy: 0.394
local terms energy: -214.993530
where:
bonds (distance) C4'-P energy: -62.781
bonds (distance) P-C4' energy: -69.450
flat angles C4'-P-C4' energy: -56.206
flat angles P-C4'-P energy: -23.450
tors. eta vs tors. theta energy: -3.106
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -421.704097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.704097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.464857 (E_RNA)
where:
Base-Base interactions energy: -227.504
where: short stacking energy: -105.127
Base-Backbone interact. energy: -0.853
local terms energy: -194.108685
where:
bonds (distance) C4'-P energy: -43.875
bonds (distance) P-C4' energy: -56.637
flat angles C4'-P-C4' energy: -45.889
flat angles P-C4'-P energy: -33.526
tors. eta vs tors. theta energy: -14.182
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -1059.594768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.594768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.874842 (E_RNA)
where:
Base-Base interactions energy: -697.556
where: short stacking energy: -306.736
Base-Backbone interact. energy: -1.570
local terms energy: -360.747898
where:
bonds (distance) C4'-P energy: -68.320
bonds (distance) P-C4' energy: -65.992
flat angles C4'-P-C4' energy: -80.485
flat angles P-C4'-P energy: -50.807
tors. eta vs tors. theta energy: -95.143
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 474
Temperature: 0.950000
Total energy: -1000.688304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.688304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.821586 (E_RNA)
where:
Base-Base interactions energy: -654.055
where: short stacking energy: -307.252
Base-Backbone interact. energy: -0.222
local terms energy: -346.544886
where:
bonds (distance) C4'-P energy: -69.698
bonds (distance) P-C4' energy: -69.440
flat angles C4'-P-C4' energy: -77.885
flat angles P-C4'-P energy: -47.194
tors. eta vs tors. theta energy: -82.328
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 474
Temperature: 1.000000
Total energy: -977.262804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.262804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.546621 (E_RNA)
where:
Base-Base interactions energy: -647.692
where: short stacking energy: -303.678
Base-Backbone interact. energy: 0.848
local terms energy: -330.702678
where:
bonds (distance) C4'-P energy: -53.971
bonds (distance) P-C4' energy: -71.730
flat angles C4'-P-C4' energy: -67.095
flat angles P-C4'-P energy: -47.597
tors. eta vs tors. theta energy: -90.310
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 474
Temperature: 1.050000
Total energy: -765.723509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.723509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.363875 (E_RNA)
where:
Base-Base interactions energy: -462.322
where: short stacking energy: -243.118
Base-Backbone interact. energy: -3.253
local terms energy: -300.789001
where:
bonds (distance) C4'-P energy: -69.386
bonds (distance) P-C4' energy: -58.545
flat angles C4'-P-C4' energy: -72.455
flat angles P-C4'-P energy: -43.984
tors. eta vs tors. theta energy: -56.418
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 474
Temperature: 1.100000
Total energy: -595.811790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.811790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.094202 (E_RNA)
where:
Base-Base interactions energy: -336.013
where: short stacking energy: -170.536
Base-Backbone interact. energy: 2.312
local terms energy: -262.393402
where:
bonds (distance) C4'-P energy: -64.189
bonds (distance) P-C4' energy: -66.951
flat angles C4'-P-C4' energy: -59.695
flat angles P-C4'-P energy: -33.741
tors. eta vs tors. theta energy: -37.817
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 474
Temperature: 1.150000
Total energy: -551.057699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.057699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.079014 (E_RNA)
where:
Base-Base interactions energy: -310.393
where: short stacking energy: -158.794
Base-Backbone interact. energy: 1.131
local terms energy: -241.817139
where:
bonds (distance) C4'-P energy: -54.204
bonds (distance) P-C4' energy: -68.482
flat angles C4'-P-C4' energy: -64.476
flat angles P-C4'-P energy: -34.345
tors. eta vs tors. theta energy: -20.310
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 474
Temperature: 1.200000
Total energy: -555.065117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.065117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.960452 (E_RNA)
where:
Base-Base interactions energy: -291.945
where: short stacking energy: -149.206
Base-Backbone interact. energy: -0.931
local terms energy: -263.084935
where:
bonds (distance) C4'-P energy: -63.076
bonds (distance) P-C4' energy: -58.653
flat angles C4'-P-C4' energy: -57.360
flat angles P-C4'-P energy: -43.493
tors. eta vs tors. theta energy: -40.502
Dist. restrs. and SS energy: 0.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 474
Temperature: 1.250000
Total energy: -484.191655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.191655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.401082 (E_RNA)
where:
Base-Base interactions energy: -252.326
where: short stacking energy: -126.075
Base-Backbone interact. energy: -0.216
local terms energy: -231.859805
where:
bonds (distance) C4'-P energy: -56.171
bonds (distance) P-C4' energy: -61.923
flat angles C4'-P-C4' energy: -50.867
flat angles P-C4'-P energy: -45.422
tors. eta vs tors. theta energy: -17.476
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 474
Temperature: 1.300000
Total energy: -473.612162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.612162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.668126 (E_RNA)
where:
Base-Base interactions energy: -259.150
where: short stacking energy: -125.812
Base-Backbone interact. energy: -0.239
local terms energy: -215.279446
where:
bonds (distance) C4'-P energy: -53.009
bonds (distance) P-C4' energy: -55.841
flat angles C4'-P-C4' energy: -54.985
flat angles P-C4'-P energy: -30.565
tors. eta vs tors. theta energy: -20.879
Dist. restrs. and SS energy: 1.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -440.751064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.751064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.057803 (E_RNA)
where:
Base-Base interactions energy: -230.265
where: short stacking energy: -116.974
Base-Backbone interact. energy: 0.764
local terms energy: -211.556286
where:
bonds (distance) C4'-P energy: -57.457
bonds (distance) P-C4' energy: -61.108
flat angles C4'-P-C4' energy: -60.612
flat angles P-C4'-P energy: -27.609
tors. eta vs tors. theta energy: -4.770
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -1049.262044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.262044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.416058 (E_RNA)
where:
Base-Base interactions energy: -702.434
where: short stacking energy: -298.429
Base-Backbone interact. energy: -2.643
local terms energy: -344.339201
where:
bonds (distance) C4'-P energy: -66.856
bonds (distance) P-C4' energy: -71.660
flat angles C4'-P-C4' energy: -73.000
flat angles P-C4'-P energy: -46.501
tors. eta vs tors. theta energy: -86.322
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 475
Temperature: 0.950000
Total energy: -1002.297760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.297760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.411574 (E_RNA)
where:
Base-Base interactions energy: -673.552
where: short stacking energy: -311.785
Base-Backbone interact. energy: -0.295
local terms energy: -328.564533
where:
bonds (distance) C4'-P energy: -49.985
bonds (distance) P-C4' energy: -71.542
flat angles C4'-P-C4' energy: -62.546
flat angles P-C4'-P energy: -45.257
tors. eta vs tors. theta energy: -99.235
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 475
Temperature: 1.000000
Total energy: -955.920087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.920087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.133101 (E_RNA)
where:
Base-Base interactions energy: -643.470
where: short stacking energy: -271.940
Base-Backbone interact. energy: -0.711
local terms energy: -311.951718
where:
bonds (distance) C4'-P energy: -56.887
bonds (distance) P-C4' energy: -68.393
flat angles C4'-P-C4' energy: -67.557
flat angles P-C4'-P energy: -39.330
tors. eta vs tors. theta energy: -79.785
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 475
Temperature: 1.050000
Total energy: -768.882131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.882131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.074125 (E_RNA)
where:
Base-Base interactions energy: -463.471
where: short stacking energy: -209.051
Base-Backbone interact. energy: -1.079
local terms energy: -304.523779
where:
bonds (distance) C4'-P energy: -59.857
bonds (distance) P-C4' energy: -64.752
flat angles C4'-P-C4' energy: -66.926
flat angles P-C4'-P energy: -55.089
tors. eta vs tors. theta energy: -57.900
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 475
Temperature: 1.100000
Total energy: -659.391892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.391892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.654428 (E_RNA)
where:
Base-Base interactions energy: -374.376
where: short stacking energy: -185.910
Base-Backbone interact. energy: -0.667
local terms energy: -284.612056
where:
bonds (distance) C4'-P energy: -71.916
bonds (distance) P-C4' energy: -64.285
flat angles C4'-P-C4' energy: -58.996
flat angles P-C4'-P energy: -38.501
tors. eta vs tors. theta energy: -50.913
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 475
Temperature: 1.150000
Total energy: -602.494873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.494873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.794123 (E_RNA)
where:
Base-Base interactions energy: -356.662
where: short stacking energy: -165.075
Base-Backbone interact. energy: 1.425
local terms energy: -247.557777
where:
bonds (distance) C4'-P energy: -58.713
bonds (distance) P-C4' energy: -71.917
flat angles C4'-P-C4' energy: -62.262
flat angles P-C4'-P energy: -19.455
tors. eta vs tors. theta energy: -35.211
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 475
Temperature: 1.200000
Total energy: -529.639274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.639274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.998238 (E_RNA)
where:
Base-Base interactions energy: -286.807
where: short stacking energy: -146.526
Base-Backbone interact. energy: 2.734
local terms energy: -245.925428
where:
bonds (distance) C4'-P energy: -49.496
bonds (distance) P-C4' energy: -65.051
flat angles C4'-P-C4' energy: -58.003
flat angles P-C4'-P energy: -34.475
tors. eta vs tors. theta energy: -38.901
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 475
Temperature: 1.250000
Total energy: -470.031388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.031388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.559858 (E_RNA)
where:
Base-Base interactions energy: -254.010
where: short stacking energy: -131.912
Base-Backbone interact. energy: 1.043
local terms energy: -217.592689
where:
bonds (distance) C4'-P energy: -61.564
bonds (distance) P-C4' energy: -57.032
flat angles C4'-P-C4' energy: -47.256
flat angles P-C4'-P energy: -34.599
tors. eta vs tors. theta energy: -17.141
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 475
Temperature: 1.300000
Total energy: -466.989412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.989412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.109334 (E_RNA)
where:
Base-Base interactions energy: -250.125
where: short stacking energy: -104.307
Base-Backbone interact. energy: 3.181
local terms energy: -220.165485
where:
bonds (distance) C4'-P energy: -63.046
bonds (distance) P-C4' energy: -64.045
flat angles C4'-P-C4' energy: -65.331
flat angles P-C4'-P energy: -20.001
tors. eta vs tors. theta energy: -7.742
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -399.152604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.152604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.569700 (E_RNA)
where:
Base-Base interactions energy: -217.954
where: short stacking energy: -118.588
Base-Backbone interact. energy: 0.318
local terms energy: -181.933805
where:
bonds (distance) C4'-P energy: -44.611
bonds (distance) P-C4' energy: -52.449
flat angles C4'-P-C4' energy: -48.703
flat angles P-C4'-P energy: -25.914
tors. eta vs tors. theta energy: -10.256
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -1088.355805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.355805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.463669 (E_RNA)
where:
Base-Base interactions energy: -707.603
where: short stacking energy: -316.334
Base-Backbone interact. energy: -1.272
local terms energy: -379.588728
where:
bonds (distance) C4'-P energy: -72.205
bonds (distance) P-C4' energy: -74.984
flat angles C4'-P-C4' energy: -79.622
flat angles P-C4'-P energy: -60.414
tors. eta vs tors. theta energy: -92.364
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 476
Temperature: 0.950000
Total energy: -986.277544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.277544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.409636 (E_RNA)
where:
Base-Base interactions energy: -635.771
where: short stacking energy: -282.981
Base-Backbone interact. energy: -1.281
local terms energy: -349.357140
where:
bonds (distance) C4'-P energy: -62.753
bonds (distance) P-C4' energy: -68.970
flat angles C4'-P-C4' energy: -77.107
flat angles P-C4'-P energy: -49.381
tors. eta vs tors. theta energy: -91.145
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 476
Temperature: 1.000000
Total energy: -958.829881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.829881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.829881 (E_RNA)
where:
Base-Base interactions energy: -627.703
where: short stacking energy: -265.129
Base-Backbone interact. energy: -0.734
local terms energy: -330.393444
where:
bonds (distance) C4'-P energy: -71.440
bonds (distance) P-C4' energy: -68.374
flat angles C4'-P-C4' energy: -70.684
flat angles P-C4'-P energy: -40.092
tors. eta vs tors. theta energy: -79.804
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 476
Temperature: 1.050000
Total energy: -710.771184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.771184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.797222 (E_RNA)
where:
Base-Base interactions energy: -425.414
where: short stacking energy: -199.133
Base-Backbone interact. energy: -1.566
local terms energy: -283.817206
where:
bonds (distance) C4'-P energy: -62.861
bonds (distance) P-C4' energy: -61.204
flat angles C4'-P-C4' energy: -61.241
flat angles P-C4'-P energy: -50.181
tors. eta vs tors. theta energy: -48.331
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 476
Temperature: 1.100000
Total energy: -637.371359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.371359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.013285 (E_RNA)
where:
Base-Base interactions energy: -381.845
where: short stacking energy: -176.171
Base-Backbone interact. energy: -2.653
local terms energy: -253.515127
where:
bonds (distance) C4'-P energy: -52.749
bonds (distance) P-C4' energy: -72.043
flat angles C4'-P-C4' energy: -58.242
flat angles P-C4'-P energy: -32.587
tors. eta vs tors. theta energy: -37.895
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 476
Temperature: 1.150000
Total energy: -570.780094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.780094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.055609 (E_RNA)
where:
Base-Base interactions energy: -310.738
where: short stacking energy: -171.406
Base-Backbone interact. energy: -0.364
local terms energy: -259.954255
where:
bonds (distance) C4'-P energy: -50.607
bonds (distance) P-C4' energy: -59.727
flat angles C4'-P-C4' energy: -63.986
flat angles P-C4'-P energy: -41.952
tors. eta vs tors. theta energy: -43.682
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 476
Temperature: 1.200000
Total energy: -502.214657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.214657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.339379 (E_RNA)
where:
Base-Base interactions energy: -265.982
where: short stacking energy: -132.635
Base-Backbone interact. energy: -0.879
local terms energy: -235.478296
where:
bonds (distance) C4'-P energy: -53.722
bonds (distance) P-C4' energy: -64.567
flat angles C4'-P-C4' energy: -62.082
flat angles P-C4'-P energy: -34.705
tors. eta vs tors. theta energy: -20.402
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 476
Temperature: 1.250000
Total energy: -534.414056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.414056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.451856 (E_RNA)
where:
Base-Base interactions energy: -284.179
where: short stacking energy: -144.861
Base-Backbone interact. energy: 1.236
local terms energy: -251.508256
where:
bonds (distance) C4'-P energy: -63.527
bonds (distance) P-C4' energy: -61.972
flat angles C4'-P-C4' energy: -61.288
flat angles P-C4'-P energy: -35.665
tors. eta vs tors. theta energy: -29.056
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 476
Temperature: 1.300000
Total energy: -467.163617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.163617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.506339 (E_RNA)
where:
Base-Base interactions energy: -246.004
where: short stacking energy: -122.981
Base-Backbone interact. energy: 0.907
local terms energy: -225.409156
where:
bonds (distance) C4'-P energy: -61.112
bonds (distance) P-C4' energy: -66.025
flat angles C4'-P-C4' energy: -55.235
flat angles P-C4'-P energy: -34.678
tors. eta vs tors. theta energy: -8.358
Dist. restrs. and SS energy: 3.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -424.895341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.895341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.072028 (E_RNA)
where:
Base-Base interactions energy: -241.949
where: short stacking energy: -122.809
Base-Backbone interact. energy: 3.035
local terms energy: -186.157906
where:
bonds (distance) C4'-P energy: -47.249
bonds (distance) P-C4' energy: -61.067
flat angles C4'-P-C4' energy: -55.945
flat angles P-C4'-P energy: -19.033
tors. eta vs tors. theta energy: -2.863
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -1079.006331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.006331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.199331 (E_RNA)
where:
Base-Base interactions energy: -707.135
where: short stacking energy: -324.917
Base-Backbone interact. energy: -2.305
local terms energy: -369.759724
where:
bonds (distance) C4'-P energy: -64.826
bonds (distance) P-C4' energy: -69.765
flat angles C4'-P-C4' energy: -78.770
flat angles P-C4'-P energy: -57.615
tors. eta vs tors. theta energy: -98.785
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 477
Temperature: 0.950000
Total energy: -998.908499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.908499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.953221 (E_RNA)
where:
Base-Base interactions energy: -660.283
where: short stacking energy: -304.769
Base-Backbone interact. energy: 2.135
local terms energy: -340.805222
where:
bonds (distance) C4'-P energy: -63.501
bonds (distance) P-C4' energy: -64.930
flat angles C4'-P-C4' energy: -70.082
flat angles P-C4'-P energy: -54.950
tors. eta vs tors. theta energy: -87.342
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 477
Temperature: 1.000000
Total energy: -963.215330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.215330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.520050 (E_RNA)
where:
Base-Base interactions energy: -636.168
where: short stacking energy: -271.321
Base-Backbone interact. energy: -1.237
local terms energy: -326.115459
where:
bonds (distance) C4'-P energy: -72.157
bonds (distance) P-C4' energy: -55.195
flat angles C4'-P-C4' energy: -66.789
flat angles P-C4'-P energy: -54.024
tors. eta vs tors. theta energy: -77.950
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 477
Temperature: 1.050000
Total energy: -730.778968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.778968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.039731 (E_RNA)
where:
Base-Base interactions energy: -439.719
where: short stacking energy: -232.550
Base-Backbone interact. energy: -0.608
local terms energy: -290.712792
where:
bonds (distance) C4'-P energy: -58.758
bonds (distance) P-C4' energy: -66.660
flat angles C4'-P-C4' energy: -62.381
flat angles P-C4'-P energy: -50.281
tors. eta vs tors. theta energy: -52.633
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 477
Temperature: 1.100000
Total energy: -599.234408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.234408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.650527 (E_RNA)
where:
Base-Base interactions energy: -344.952
where: short stacking energy: -154.959
Base-Backbone interact. energy: -0.925
local terms energy: -253.773462
where:
bonds (distance) C4'-P energy: -65.171
bonds (distance) P-C4' energy: -68.291
flat angles C4'-P-C4' energy: -54.507
flat angles P-C4'-P energy: -36.401
tors. eta vs tors. theta energy: -29.404
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 477
Temperature: 1.150000
Total energy: -569.987115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.987115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.029998 (E_RNA)
where:
Base-Base interactions energy: -317.573
where: short stacking energy: -162.259
Base-Backbone interact. energy: -0.829
local terms energy: -251.628806
where:
bonds (distance) C4'-P energy: -54.671
bonds (distance) P-C4' energy: -66.256
flat angles C4'-P-C4' energy: -60.481
flat angles P-C4'-P energy: -35.371
tors. eta vs tors. theta energy: -34.849
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 477
Temperature: 1.200000
Total energy: -488.177731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.177731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.349895 (E_RNA)
where:
Base-Base interactions energy: -248.482
where: short stacking energy: -118.140
Base-Backbone interact. energy: 0.172
local terms energy: -240.040319
where:
bonds (distance) C4'-P energy: -65.764
bonds (distance) P-C4' energy: -61.183
flat angles C4'-P-C4' energy: -62.626
flat angles P-C4'-P energy: -38.221
tors. eta vs tors. theta energy: -12.247
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 477
Temperature: 1.250000
Total energy: -509.425991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.425991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.257115 (E_RNA)
where:
Base-Base interactions energy: -277.150
where: short stacking energy: -125.928
Base-Backbone interact. energy: -0.213
local terms energy: -232.894630
where:
bonds (distance) C4'-P energy: -60.579
bonds (distance) P-C4' energy: -67.363
flat angles C4'-P-C4' energy: -51.396
flat angles P-C4'-P energy: -39.124
tors. eta vs tors. theta energy: -14.433
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 477
Temperature: 1.300000
Total energy: -465.609627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.609627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.876036 (E_RNA)
where:
Base-Base interactions energy: -271.236
where: short stacking energy: -131.060
Base-Backbone interact. energy: 0.190
local terms energy: -194.829564
where:
bonds (distance) C4'-P energy: -38.560
bonds (distance) P-C4' energy: -69.293
flat angles C4'-P-C4' energy: -49.034
flat angles P-C4'-P energy: -21.689
tors. eta vs tors. theta energy: -16.254
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -436.886488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.886488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.228087 (E_RNA)
where:
Base-Base interactions energy: -238.651
where: short stacking energy: -115.443
Base-Backbone interact. energy: -2.325
local terms energy: -196.251722
where:
bonds (distance) C4'-P energy: -49.828
bonds (distance) P-C4' energy: -63.027
flat angles C4'-P-C4' energy: -48.507
flat angles P-C4'-P energy: -32.948
tors. eta vs tors. theta energy: -1.942
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -1062.153729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.153729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.757826 (E_RNA)
where:
Base-Base interactions energy: -690.045
where: short stacking energy: -295.796
Base-Backbone interact. energy: -0.250
local terms energy: -372.462097
where:
bonds (distance) C4'-P energy: -75.195
bonds (distance) P-C4' energy: -76.041
flat angles C4'-P-C4' energy: -79.431
flat angles P-C4'-P energy: -42.105
tors. eta vs tors. theta energy: -99.690
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 478
Temperature: 0.950000
Total energy: -1023.616283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.616283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.879339 (E_RNA)
where:
Base-Base interactions energy: -673.321
where: short stacking energy: -289.467
Base-Backbone interact. energy: -0.615
local terms energy: -349.943963
where:
bonds (distance) C4'-P energy: -73.115
bonds (distance) P-C4' energy: -63.102
flat angles C4'-P-C4' energy: -75.028
flat angles P-C4'-P energy: -51.990
tors. eta vs tors. theta energy: -86.709
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 478
Temperature: 1.000000
Total energy: -965.970130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.970130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.032966 (E_RNA)
where:
Base-Base interactions energy: -632.155
where: short stacking energy: -277.021
Base-Backbone interact. energy: -1.490
local terms energy: -332.388574
where:
bonds (distance) C4'-P energy: -73.396
bonds (distance) P-C4' energy: -60.670
flat angles C4'-P-C4' energy: -70.957
flat angles P-C4'-P energy: -47.663
tors. eta vs tors. theta energy: -79.703
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 478
Temperature: 1.050000
Total energy: -730.944204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.944204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.104029 (E_RNA)
where:
Base-Base interactions energy: -437.285
where: short stacking energy: -240.402
Base-Backbone interact. energy: -2.300
local terms energy: -291.519121
where:
bonds (distance) C4'-P energy: -70.526
bonds (distance) P-C4' energy: -49.256
flat angles C4'-P-C4' energy: -69.213
flat angles P-C4'-P energy: -52.697
tors. eta vs tors. theta energy: -49.827
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 478
Temperature: 1.100000
Total energy: -602.152804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.152804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.256979 (E_RNA)
where:
Base-Base interactions energy: -360.467
where: short stacking energy: -193.483
Base-Backbone interact. energy: 0.164
local terms energy: -241.954311
where:
bonds (distance) C4'-P energy: -46.500
bonds (distance) P-C4' energy: -61.568
flat angles C4'-P-C4' energy: -50.667
flat angles P-C4'-P energy: -44.832
tors. eta vs tors. theta energy: -38.387
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 478
Temperature: 1.150000
Total energy: -564.009114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.009114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.542016 (E_RNA)
where:
Base-Base interactions energy: -292.178
where: short stacking energy: -153.250
Base-Backbone interact. energy: 0.443
local terms energy: -272.806275
where:
bonds (distance) C4'-P energy: -61.142
bonds (distance) P-C4' energy: -66.960
flat angles C4'-P-C4' energy: -62.494
flat angles P-C4'-P energy: -45.736
tors. eta vs tors. theta energy: -36.474
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 478
Temperature: 1.200000
Total energy: -535.237113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.237113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.953684 (E_RNA)
where:
Base-Base interactions energy: -297.184
where: short stacking energy: -166.995
Base-Backbone interact. energy: 1.332
local terms energy: -240.100931
where:
bonds (distance) C4'-P energy: -52.628
bonds (distance) P-C4' energy: -61.970
flat angles C4'-P-C4' energy: -65.300
flat angles P-C4'-P energy: -29.028
tors. eta vs tors. theta energy: -31.176
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 478
Temperature: 1.250000
Total energy: -476.042268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.042268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.300048 (E_RNA)
where:
Base-Base interactions energy: -264.115
where: short stacking energy: -136.781
Base-Backbone interact. energy: -1.189
local terms energy: -210.995398
where:
bonds (distance) C4'-P energy: -59.903
bonds (distance) P-C4' energy: -51.702
flat angles C4'-P-C4' energy: -54.574
flat angles P-C4'-P energy: -31.713
tors. eta vs tors. theta energy: -13.103
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 478
Temperature: 1.300000
Total energy: -442.164293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.164293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.419047 (E_RNA)
where:
Base-Base interactions energy: -245.097
where: short stacking energy: -99.181
Base-Backbone interact. energy: -0.567
local terms energy: -196.755143
where:
bonds (distance) C4'-P energy: -43.529
bonds (distance) P-C4' energy: -61.357
flat angles C4'-P-C4' energy: -41.735
flat angles P-C4'-P energy: -38.286
tors. eta vs tors. theta energy: -11.848
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -439.500237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.500237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.726858 (E_RNA)
where:
Base-Base interactions energy: -263.141
where: short stacking energy: -111.917
Base-Backbone interact. energy: -1.641
local terms energy: -174.944185
where:
bonds (distance) C4'-P energy: -50.844
bonds (distance) P-C4' energy: -54.868
flat angles C4'-P-C4' energy: -42.200
flat angles P-C4'-P energy: -24.991
tors. eta vs tors. theta energy: -2.040
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -1046.327483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.327483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.661382 (E_RNA)
where:
Base-Base interactions energy: -695.916
where: short stacking energy: -308.522
Base-Backbone interact. energy: -0.054
local terms energy: -350.690953
where:
bonds (distance) C4'-P energy: -64.168
bonds (distance) P-C4' energy: -65.961
flat angles C4'-P-C4' energy: -80.968
flat angles P-C4'-P energy: -39.768
tors. eta vs tors. theta energy: -99.825
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 479
Temperature: 0.950000
Total energy: -981.165684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.165684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.480813 (E_RNA)
where:
Base-Base interactions energy: -642.211
where: short stacking energy: -292.487
Base-Backbone interact. energy: -2.457
local terms energy: -336.812533
where:
bonds (distance) C4'-P energy: -67.148
bonds (distance) P-C4' energy: -69.032
flat angles C4'-P-C4' energy: -63.907
flat angles P-C4'-P energy: -44.096
tors. eta vs tors. theta energy: -92.630
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 479
Temperature: 1.000000
Total energy: -959.749621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.749621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.005421 (E_RNA)
where:
Base-Base interactions energy: -627.280
where: short stacking energy: -266.227
Base-Backbone interact. energy: -2.011
local terms energy: -330.714450
where:
bonds (distance) C4'-P energy: -70.654
bonds (distance) P-C4' energy: -71.723
flat angles C4'-P-C4' energy: -70.770
flat angles P-C4'-P energy: -39.337
tors. eta vs tors. theta energy: -78.231
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 479
Temperature: 1.050000
Total energy: -730.499209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.499209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.738269 (E_RNA)
where:
Base-Base interactions energy: -460.003
where: short stacking energy: -231.768
Base-Backbone interact. energy: 3.033
local terms energy: -273.768139
where:
bonds (distance) C4'-P energy: -54.789
bonds (distance) P-C4' energy: -63.504
flat angles C4'-P-C4' energy: -64.099
flat angles P-C4'-P energy: -36.199
tors. eta vs tors. theta energy: -55.177
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 479
Temperature: 1.100000
Total energy: -632.317633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.317633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.668487 (E_RNA)
where:
Base-Base interactions energy: -355.696
where: short stacking energy: -176.492
Base-Backbone interact. energy: 1.233
local terms energy: -278.205589
where:
bonds (distance) C4'-P energy: -61.125
bonds (distance) P-C4' energy: -63.813
flat angles C4'-P-C4' energy: -65.380
flat angles P-C4'-P energy: -39.729
tors. eta vs tors. theta energy: -48.158
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 479
Temperature: 1.150000
Total energy: -550.263059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.263059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.895268 (E_RNA)
where:
Base-Base interactions energy: -322.420
where: short stacking energy: -154.034
Base-Backbone interact. energy: 4.904
local terms energy: -233.379218
where:
bonds (distance) C4'-P energy: -61.142
bonds (distance) P-C4' energy: -63.930
flat angles C4'-P-C4' energy: -49.320
flat angles P-C4'-P energy: -39.381
tors. eta vs tors. theta energy: -19.607
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 479
Temperature: 1.200000
Total energy: -508.816488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.816488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.121954 (E_RNA)
where:
Base-Base interactions energy: -268.157
where: short stacking energy: -155.240
Base-Backbone interact. energy: 1.502
local terms energy: -242.467126
where:
bonds (distance) C4'-P energy: -66.816
bonds (distance) P-C4' energy: -60.268
flat angles C4'-P-C4' energy: -67.304
flat angles P-C4'-P energy: -33.405
tors. eta vs tors. theta energy: -14.674
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 479
Temperature: 1.250000
Total energy: -508.956831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.956831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.755167 (E_RNA)
where:
Base-Base interactions energy: -260.391
where: short stacking energy: -161.361
Base-Backbone interact. energy: 2.718
local terms energy: -252.082035
where:
bonds (distance) C4'-P energy: -57.441
bonds (distance) P-C4' energy: -72.864
flat angles C4'-P-C4' energy: -60.107
flat angles P-C4'-P energy: -25.551
tors. eta vs tors. theta energy: -36.119
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 479
Temperature: 1.300000
Total energy: -462.200779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.200779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.805269 (E_RNA)
where:
Base-Base interactions energy: -251.196
where: short stacking energy: -128.256
Base-Backbone interact. energy: -1.563
local terms energy: -210.045912
where:
bonds (distance) C4'-P energy: -48.608
bonds (distance) P-C4' energy: -55.327
flat angles C4'-P-C4' energy: -47.233
flat angles P-C4'-P energy: -37.542
tors. eta vs tors. theta energy: -21.335
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -435.081050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.081050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.411968 (E_RNA)
where:
Base-Base interactions energy: -255.766
where: short stacking energy: -118.141
Base-Backbone interact. energy: 0.595
local terms energy: -180.241343
where:
bonds (distance) C4'-P energy: -54.538
bonds (distance) P-C4' energy: -39.820
flat angles C4'-P-C4' energy: -47.543
flat angles P-C4'-P energy: -34.678
tors. eta vs tors. theta energy: -3.662
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -1079.079756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.079756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.197158 (E_RNA)
where:
Base-Base interactions energy: -714.639
where: short stacking energy: -324.835
Base-Backbone interact. energy: -2.506
local terms energy: -362.052445
where:
bonds (distance) C4'-P energy: -62.198
bonds (distance) P-C4' energy: -66.740
flat angles C4'-P-C4' energy: -83.839
flat angles P-C4'-P energy: -46.794
tors. eta vs tors. theta energy: -102.482
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 480
Temperature: 0.950000
Total energy: -998.176186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.176186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.339316 (E_RNA)
where:
Base-Base interactions energy: -651.409
where: short stacking energy: -291.253
Base-Backbone interact. energy: -1.534
local terms energy: -345.396689
where:
bonds (distance) C4'-P energy: -71.292
bonds (distance) P-C4' energy: -62.718
flat angles C4'-P-C4' energy: -74.844
flat angles P-C4'-P energy: -43.891
tors. eta vs tors. theta energy: -92.652
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 480
Temperature: 1.000000
Total energy: -955.206640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.206640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.370823 (E_RNA)
where:
Base-Base interactions energy: -619.121
where: short stacking energy: -271.223
Base-Backbone interact. energy: 0.407
local terms energy: -336.657211
where:
bonds (distance) C4'-P energy: -68.012
bonds (distance) P-C4' energy: -73.796
flat angles C4'-P-C4' energy: -70.580
flat angles P-C4'-P energy: -51.405
tors. eta vs tors. theta energy: -72.865
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 480
Temperature: 1.050000
Total energy: -782.544183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.544183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.676782 (E_RNA)
where:
Base-Base interactions energy: -467.051
where: short stacking energy: -250.732
Base-Backbone interact. energy: -0.672
local terms energy: -314.953863
where:
bonds (distance) C4'-P energy: -63.382
bonds (distance) P-C4' energy: -65.925
flat angles C4'-P-C4' energy: -65.323
flat angles P-C4'-P energy: -46.842
tors. eta vs tors. theta energy: -73.482
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 480
Temperature: 1.100000
Total energy: -578.188697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.188697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.549644 (E_RNA)
where:
Base-Base interactions energy: -332.108
where: short stacking energy: -168.824
Base-Backbone interact. energy: 0.010
local terms energy: -246.451646
where:
bonds (distance) C4'-P energy: -59.279
bonds (distance) P-C4' energy: -67.280
flat angles C4'-P-C4' energy: -57.881
flat angles P-C4'-P energy: -32.765
tors. eta vs tors. theta energy: -29.247
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 480
Temperature: 1.150000
Total energy: -594.981293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.981293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.185748 (E_RNA)
where:
Base-Base interactions energy: -349.455
where: short stacking energy: -168.603
Base-Backbone interact. energy: 0.058
local terms energy: -245.788823
where:
bonds (distance) C4'-P energy: -55.857
bonds (distance) P-C4' energy: -70.024
flat angles C4'-P-C4' energy: -53.604
flat angles P-C4'-P energy: -35.642
tors. eta vs tors. theta energy: -30.662
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 480
Temperature: 1.200000
Total energy: -525.179873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.179873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.398922 (E_RNA)
where:
Base-Base interactions energy: -300.107
where: short stacking energy: -134.113
Base-Backbone interact. energy: -1.391
local terms energy: -223.900982
where:
bonds (distance) C4'-P energy: -58.892
bonds (distance) P-C4' energy: -72.582
flat angles C4'-P-C4' energy: -41.644
flat angles P-C4'-P energy: -35.566
tors. eta vs tors. theta energy: -15.217
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 480
Temperature: 1.250000
Total energy: -518.278593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.278593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.843912 (E_RNA)
where:
Base-Base interactions energy: -278.881
where: short stacking energy: -123.245
Base-Backbone interact. energy: -0.782
local terms energy: -239.181114
where:
bonds (distance) C4'-P energy: -55.113
bonds (distance) P-C4' energy: -64.125
flat angles C4'-P-C4' energy: -57.856
flat angles P-C4'-P energy: -38.020
tors. eta vs tors. theta energy: -24.067
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 480
Temperature: 1.300000
Total energy: -470.019283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.019283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.126779 (E_RNA)
where:
Base-Base interactions energy: -238.314
where: short stacking energy: -126.692
Base-Backbone interact. energy: 0.752
local terms energy: -233.564746
where:
bonds (distance) C4'-P energy: -54.256
bonds (distance) P-C4' energy: -57.487
flat angles C4'-P-C4' energy: -70.300
flat angles P-C4'-P energy: -35.186
tors. eta vs tors. theta energy: -16.336
Dist. restrs. and SS energy: 1.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -430.542901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.542901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.741266 (E_RNA)
where:
Base-Base interactions energy: -226.012
where: short stacking energy: -120.443
Base-Backbone interact. energy: 3.464
local terms energy: -208.193216
where:
bonds (distance) C4'-P energy: -51.374
bonds (distance) P-C4' energy: -64.518
flat angles C4'-P-C4' energy: -61.359
flat angles P-C4'-P energy: -31.287
tors. eta vs tors. theta energy: 0.344
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -1061.735984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.735984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.822219 (E_RNA)
where:
Base-Base interactions energy: -686.805
where: short stacking energy: -320.291
Base-Backbone interact. energy: -1.677
local terms energy: -373.339879
where:
bonds (distance) C4'-P energy: -66.150
bonds (distance) P-C4' energy: -72.388
flat angles C4'-P-C4' energy: -83.770
flat angles P-C4'-P energy: -51.739
tors. eta vs tors. theta energy: -99.293
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 481
Temperature: 0.950000
Total energy: -997.730987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.730987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.792605 (E_RNA)
where:
Base-Base interactions energy: -656.708
where: short stacking energy: -279.791
Base-Backbone interact. energy: -1.630
local terms energy: -339.455258
where:
bonds (distance) C4'-P energy: -69.183
bonds (distance) P-C4' energy: -70.728
flat angles C4'-P-C4' energy: -71.239
flat angles P-C4'-P energy: -54.174
tors. eta vs tors. theta energy: -74.131
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 481
Temperature: 1.000000
Total energy: -964.159740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.159740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.549818 (E_RNA)
where:
Base-Base interactions energy: -626.409
where: short stacking energy: -292.198
Base-Backbone interact. energy: -0.981
local terms energy: -337.159726
where:
bonds (distance) C4'-P energy: -60.626
bonds (distance) P-C4' energy: -67.088
flat angles C4'-P-C4' energy: -65.500
flat angles P-C4'-P energy: -54.263
tors. eta vs tors. theta energy: -89.684
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 481
Temperature: 1.050000
Total energy: -739.773184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.773184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.153434 (E_RNA)
where:
Base-Base interactions energy: -429.998
where: short stacking energy: -225.950
Base-Backbone interact. energy: -1.426
local terms energy: -308.728636
where:
bonds (distance) C4'-P energy: -61.794
bonds (distance) P-C4' energy: -67.892
flat angles C4'-P-C4' energy: -72.095
flat angles P-C4'-P energy: -45.429
tors. eta vs tors. theta energy: -61.519
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 481
Temperature: 1.100000
Total energy: -572.000763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.000763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.396662 (E_RNA)
where:
Base-Base interactions energy: -302.114
where: short stacking energy: -175.545
Base-Backbone interact. energy: -1.751
local terms energy: -268.532089
where:
bonds (distance) C4'-P energy: -63.532
bonds (distance) P-C4' energy: -72.648
flat angles C4'-P-C4' energy: -64.783
flat angles P-C4'-P energy: -31.870
tors. eta vs tors. theta energy: -35.700
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 481
Temperature: 1.150000
Total energy: -600.034396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.034396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.508931 (E_RNA)
where:
Base-Base interactions energy: -332.689
where: short stacking energy: -179.035
Base-Backbone interact. energy: -1.022
local terms energy: -266.798174
where:
bonds (distance) C4'-P energy: -54.692
bonds (distance) P-C4' energy: -62.748
flat angles C4'-P-C4' energy: -68.141
flat angles P-C4'-P energy: -49.991
tors. eta vs tors. theta energy: -31.226
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 481
Temperature: 1.200000
Total energy: -496.722054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.722054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.786037 (E_RNA)
where:
Base-Base interactions energy: -273.452
where: short stacking energy: -130.199
Base-Backbone interact. energy: -1.882
local terms energy: -221.452169
where:
bonds (distance) C4'-P energy: -55.651
bonds (distance) P-C4' energy: -68.735
flat angles C4'-P-C4' energy: -59.470
flat angles P-C4'-P energy: -32.203
tors. eta vs tors. theta energy: -5.392
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 481
Temperature: 1.250000
Total energy: -489.677547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.677547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.734995 (E_RNA)
where:
Base-Base interactions energy: -266.144
where: short stacking energy: -144.859
Base-Backbone interact. energy: 2.705
local terms energy: -227.295838
where:
bonds (distance) C4'-P energy: -52.964
bonds (distance) P-C4' energy: -58.475
flat angles C4'-P-C4' energy: -61.043
flat angles P-C4'-P energy: -42.283
tors. eta vs tors. theta energy: -12.530
Dist. restrs. and SS energy: 1.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 481
Temperature: 1.300000
Total energy: -487.032286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.032286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.380398 (E_RNA)
where:
Base-Base interactions energy: -274.743
where: short stacking energy: -132.880
Base-Backbone interact. energy: -2.345
local terms energy: -210.292657
where:
bonds (distance) C4'-P energy: -50.777
bonds (distance) P-C4' energy: -54.229
flat angles C4'-P-C4' energy: -58.797
flat angles P-C4'-P energy: -34.132
tors. eta vs tors. theta energy: -12.357
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -414.578686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.578686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.891319 (E_RNA)
where:
Base-Base interactions energy: -221.193
where: short stacking energy: -108.998
Base-Backbone interact. energy: -1.214
local terms energy: -192.483538
where:
bonds (distance) C4'-P energy: -44.636
bonds (distance) P-C4' energy: -57.447
flat angles C4'-P-C4' energy: -60.926
flat angles P-C4'-P energy: -23.297
tors. eta vs tors. theta energy: -6.179
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -1022.369110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.369110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.567648 (E_RNA)
where:
Base-Base interactions energy: -661.357
where: short stacking energy: -299.435
Base-Backbone interact. energy: -3.387
local terms energy: -357.823876
where:
bonds (distance) C4'-P energy: -62.025
bonds (distance) P-C4' energy: -70.986
flat angles C4'-P-C4' energy: -86.479
flat angles P-C4'-P energy: -46.365
tors. eta vs tors. theta energy: -91.968
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 482
Temperature: 0.950000
Total energy: -1051.505366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.505366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.731375 (E_RNA)
where:
Base-Base interactions energy: -691.647
where: short stacking energy: -296.766
Base-Backbone interact. energy: -0.926
local terms energy: -359.157704
where:
bonds (distance) C4'-P energy: -69.822
bonds (distance) P-C4' energy: -66.113
flat angles C4'-P-C4' energy: -78.808
flat angles P-C4'-P energy: -52.092
tors. eta vs tors. theta energy: -92.323
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 482
Temperature: 1.000000
Total energy: -979.502458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.502458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.557500 (E_RNA)
where:
Base-Base interactions energy: -631.741
where: short stacking energy: -285.945
Base-Backbone interact. energy: 0.600
local terms energy: -348.415768
where:
bonds (distance) C4'-P energy: -67.669
bonds (distance) P-C4' energy: -62.576
flat angles C4'-P-C4' energy: -77.859
flat angles P-C4'-P energy: -48.609
tors. eta vs tors. theta energy: -91.703
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 482
Temperature: 1.050000
Total energy: -753.764832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.764832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.995704 (E_RNA)
where:
Base-Base interactions energy: -465.479
where: short stacking energy: -237.695
Base-Backbone interact. energy: -0.046
local terms energy: -288.470930
where:
bonds (distance) C4'-P energy: -59.223
bonds (distance) P-C4' energy: -53.741
flat angles C4'-P-C4' energy: -72.868
flat angles P-C4'-P energy: -50.423
tors. eta vs tors. theta energy: -52.216
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 482
Temperature: 1.100000
Total energy: -627.742653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.742653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.780013 (E_RNA)
where:
Base-Base interactions energy: -357.236
where: short stacking energy: -153.599
Base-Backbone interact. energy: -0.024
local terms energy: -270.519384
where:
bonds (distance) C4'-P energy: -61.415
bonds (distance) P-C4' energy: -73.082
flat angles C4'-P-C4' energy: -60.750
flat angles P-C4'-P energy: -49.526
tors. eta vs tors. theta energy: -25.745
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 482
Temperature: 1.150000
Total energy: -563.311570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.311570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.676977 (E_RNA)
where:
Base-Base interactions energy: -308.885
where: short stacking energy: -162.699
Base-Backbone interact. energy: 2.611
local terms energy: -257.402384
where:
bonds (distance) C4'-P energy: -55.559
bonds (distance) P-C4' energy: -60.093
flat angles C4'-P-C4' energy: -69.344
flat angles P-C4'-P energy: -41.175
tors. eta vs tors. theta energy: -31.232
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 482
Temperature: 1.200000
Total energy: -507.905090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.905090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.052001 (E_RNA)
where:
Base-Base interactions energy: -277.209
where: short stacking energy: -131.973
Base-Backbone interact. energy: 4.278
local terms energy: -235.120095
where:
bonds (distance) C4'-P energy: -62.095
bonds (distance) P-C4' energy: -63.148
flat angles C4'-P-C4' energy: -57.441
flat angles P-C4'-P energy: -21.316
tors. eta vs tors. theta energy: -31.120
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 482
Temperature: 1.250000
Total energy: -472.207335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.207335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.819239 (E_RNA)
where:
Base-Base interactions energy: -248.836
where: short stacking energy: -123.181
Base-Backbone interact. energy: -3.539
local terms energy: -220.444206
where:
bonds (distance) C4'-P energy: -57.149
bonds (distance) P-C4' energy: -54.453
flat angles C4'-P-C4' energy: -52.117
flat angles P-C4'-P energy: -38.230
tors. eta vs tors. theta energy: -18.495
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 482
Temperature: 1.300000
Total energy: -431.951099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.951099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.544321 (E_RNA)
where:
Base-Base interactions energy: -226.775
where: short stacking energy: -114.428
Base-Backbone interact. energy: -0.667
local terms energy: -205.102765
where:
bonds (distance) C4'-P energy: -60.976
bonds (distance) P-C4' energy: -61.992
flat angles C4'-P-C4' energy: -56.942
flat angles P-C4'-P energy: -16.881
tors. eta vs tors. theta energy: -8.312
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -407.244910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.244910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.631977 (E_RNA)
where:
Base-Base interactions energy: -228.435
where: short stacking energy: -122.706
Base-Backbone interact. energy: 0.345
local terms energy: -179.542819
where:
bonds (distance) C4'-P energy: -45.425
bonds (distance) P-C4' energy: -46.712
flat angles C4'-P-C4' energy: -60.139
flat angles P-C4'-P energy: -27.961
tors. eta vs tors. theta energy: 0.694
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -1049.626700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.626700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.955020 (E_RNA)
where:
Base-Base interactions energy: -686.053
where: short stacking energy: -313.381
Base-Backbone interact. energy: -0.965
local terms energy: -362.936949
where:
bonds (distance) C4'-P energy: -68.885
bonds (distance) P-C4' energy: -70.251
flat angles C4'-P-C4' energy: -78.545
flat angles P-C4'-P energy: -48.006
tors. eta vs tors. theta energy: -97.250
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 483
Temperature: 0.950000
Total energy: -1010.032853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.032853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.425626 (E_RNA)
where:
Base-Base interactions energy: -650.413
where: short stacking energy: -296.118
Base-Backbone interact. energy: -1.576
local terms energy: -358.436410
where:
bonds (distance) C4'-P energy: -67.870
bonds (distance) P-C4' energy: -71.678
flat angles C4'-P-C4' energy: -74.408
flat angles P-C4'-P energy: -54.125
tors. eta vs tors. theta energy: -90.355
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 483
Temperature: 1.000000
Total energy: -967.540655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.540655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.623916 (E_RNA)
where:
Base-Base interactions energy: -630.577
where: short stacking energy: -281.366
Base-Backbone interact. energy: -0.638
local terms energy: -336.408546
where:
bonds (distance) C4'-P energy: -66.475
bonds (distance) P-C4' energy: -72.165
flat angles C4'-P-C4' energy: -75.946
flat angles P-C4'-P energy: -39.334
tors. eta vs tors. theta energy: -82.488
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 483
Temperature: 1.050000
Total energy: -748.743846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.743846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.019786 (E_RNA)
where:
Base-Base interactions energy: -456.033
where: short stacking energy: -223.695
Base-Backbone interact. energy: 0.477
local terms energy: -293.463852
where:
bonds (distance) C4'-P energy: -52.617
bonds (distance) P-C4' energy: -71.223
flat angles C4'-P-C4' energy: -62.661
flat angles P-C4'-P energy: -42.596
tors. eta vs tors. theta energy: -64.367
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 483
Temperature: 1.100000
Total energy: -639.920415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.920415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.991946 (E_RNA)
where:
Base-Base interactions energy: -352.799
where: short stacking energy: -170.552
Base-Backbone interact. energy: -0.886
local terms energy: -286.307337
where:
bonds (distance) C4'-P energy: -65.751
bonds (distance) P-C4' energy: -64.338
flat angles C4'-P-C4' energy: -66.841
flat angles P-C4'-P energy: -53.760
tors. eta vs tors. theta energy: -35.617
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 483
Temperature: 1.150000
Total energy: -539.812465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.812465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.927968 (E_RNA)
where:
Base-Base interactions energy: -297.887
where: short stacking energy: -145.723
Base-Backbone interact. energy: -1.609
local terms energy: -240.431932
where:
bonds (distance) C4'-P energy: -60.000
bonds (distance) P-C4' energy: -60.187
flat angles C4'-P-C4' energy: -55.280
flat angles P-C4'-P energy: -45.915
tors. eta vs tors. theta energy: -19.050
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 483
Temperature: 1.200000
Total energy: -499.209374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.209374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.444360 (E_RNA)
where:
Base-Base interactions energy: -261.218
where: short stacking energy: -138.561
Base-Backbone interact. energy: -0.214
local terms energy: -238.011409
where:
bonds (distance) C4'-P energy: -57.038
bonds (distance) P-C4' energy: -60.990
flat angles C4'-P-C4' energy: -60.212
flat angles P-C4'-P energy: -45.901
tors. eta vs tors. theta energy: -13.871
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 483
Temperature: 1.250000
Total energy: -473.779479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.779479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.841796 (E_RNA)
where:
Base-Base interactions energy: -259.802
where: short stacking energy: -119.212
Base-Backbone interact. energy: 1.638
local terms energy: -215.677104
where:
bonds (distance) C4'-P energy: -50.667
bonds (distance) P-C4' energy: -54.281
flat angles C4'-P-C4' energy: -55.311
flat angles P-C4'-P energy: -34.495
tors. eta vs tors. theta energy: -20.924
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 483
Temperature: 1.300000
Total energy: -458.897145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.897145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.814278 (E_RNA)
where:
Base-Base interactions energy: -243.091
where: short stacking energy: -122.057
Base-Backbone interact. energy: 3.998
local terms energy: -220.721712
where:
bonds (distance) C4'-P energy: -59.347
bonds (distance) P-C4' energy: -54.793
flat angles C4'-P-C4' energy: -55.023
flat angles P-C4'-P energy: -24.681
tors. eta vs tors. theta energy: -26.879
Dist. restrs. and SS energy: 0.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -447.611172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.611172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.982939 (E_RNA)
where:
Base-Base interactions energy: -244.092
where: short stacking energy: -108.812
Base-Backbone interact. energy: -1.942
local terms energy: -201.948480
where:
bonds (distance) C4'-P energy: -60.877
bonds (distance) P-C4' energy: -63.246
flat angles C4'-P-C4' energy: -46.220
flat angles P-C4'-P energy: -32.645
tors. eta vs tors. theta energy: 1.040
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
out arg RESULTS//1/RNA-870777c4_01
DONE
DONE
DONE
DONE
==================================
temp. level: 1, replica: 5
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -1023.609790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.609790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.718772 (E_RNA)
where:
Base-Base interactions energy: -670.535
where: short stacking energy: -303.832
Base-Backbone interact. energy: -1.058
local terms energy: -352.125662
where:
bonds (distance) C4'-P energy: -68.164
bonds (distance) P-C4' energy: -64.796
flat angles C4'-P-C4' energy: -77.272
flat angles P-C4'-P energy: -53.128
tors. eta vs tors. theta energy: -88.764
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 484
Temperature: 0.950000
Total energy: -1000.364196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.364196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.708205 (E_RNA)
where:
Base-Base interactions energy: -646.829
where: short stacking energy: -285.004
Base-Backbone interact. energy: -0.887
local terms energy: -352.992003
where:
bonds (distance) C4'-P energy: -72.410
bonds (distance) P-C4' energy: -69.840
flat angles C4'-P-C4' energy: -73.958
flat angles P-C4'-P energy: -48.392
tors. eta vs tors. theta energy: -88.391
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 484
Temperature: 1.000000
Total energy: -964.800315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.800315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.994828 (E_RNA)
where:
Base-Base interactions energy: -652.068
where: short stacking energy: -272.112
Base-Backbone interact. energy: -1.109
local terms energy: -311.817488
where:
bonds (distance) C4'-P energy: -61.386
bonds (distance) P-C4' energy: -66.058
flat angles C4'-P-C4' energy: -65.818
flat angles P-C4'-P energy: -46.193
tors. eta vs tors. theta energy: -72.363
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 484
Temperature: 1.050000
Total energy: -719.148559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.148559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.743123 (E_RNA)
where:
Base-Base interactions energy: -393.706
where: short stacking energy: -222.982
Base-Backbone interact. energy: -1.165
local terms energy: -324.872407
where:
bonds (distance) C4'-P energy: -63.247
bonds (distance) P-C4' energy: -76.504
flat angles C4'-P-C4' energy: -64.188
flat angles P-C4'-P energy: -46.493
tors. eta vs tors. theta energy: -74.440
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 484
Temperature: 1.100000
Total energy: -596.228373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.228373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.276232 (E_RNA)
where:
Base-Base interactions energy: -331.345
where: short stacking energy: -153.585
Base-Backbone interact. energy: 1.513
local terms energy: -266.444259
where:
bonds (distance) C4'-P energy: -63.257
bonds (distance) P-C4' energy: -46.740
flat angles C4'-P-C4' energy: -73.154
flat angles P-C4'-P energy: -43.382
tors. eta vs tors. theta energy: -39.911
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 484
Temperature: 1.150000
Total energy: -533.062233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.062233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.357724 (E_RNA)
where:
Base-Base interactions energy: -303.175
where: short stacking energy: -149.212
Base-Backbone interact. energy: -0.474
local terms energy: -229.708774
where:
bonds (distance) C4'-P energy: -56.362
bonds (distance) P-C4' energy: -62.764
flat angles C4'-P-C4' energy: -64.091
flat angles P-C4'-P energy: -22.563
tors. eta vs tors. theta energy: -23.927
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 484
Temperature: 1.200000
Total energy: -540.989027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.989027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.459752 (E_RNA)
where:
Base-Base interactions energy: -286.008
where: short stacking energy: -168.322
Base-Backbone interact. energy: -1.890
local terms energy: -253.562035
where:
bonds (distance) C4'-P energy: -58.215
bonds (distance) P-C4' energy: -56.069
flat angles C4'-P-C4' energy: -71.620
flat angles P-C4'-P energy: -37.444
tors. eta vs tors. theta energy: -30.214
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 484
Temperature: 1.250000
Total energy: -481.929997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.929997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.368389 (E_RNA)
where:
Base-Base interactions energy: -258.660
where: short stacking energy: -118.877
Base-Backbone interact. energy: -1.588
local terms energy: -222.120885
where:
bonds (distance) C4'-P energy: -68.505
bonds (distance) P-C4' energy: -57.431
flat angles C4'-P-C4' energy: -41.962
flat angles P-C4'-P energy: -41.106
tors. eta vs tors. theta energy: -13.117
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 484
Temperature: 1.300000
Total energy: -449.878211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.878211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.071825 (E_RNA)
where:
Base-Base interactions energy: -256.308
where: short stacking energy: -122.954
Base-Backbone interact. energy: 1.353
local terms energy: -195.116610
where:
bonds (distance) C4'-P energy: -59.319
bonds (distance) P-C4' energy: -60.655
flat angles C4'-P-C4' energy: -41.673
flat angles P-C4'-P energy: -26.281
tors. eta vs tors. theta energy: -7.189
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -411.436568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.436568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.419349 (E_RNA)
where:
Base-Base interactions energy: -208.123
where: short stacking energy: -102.818
Base-Backbone interact. energy: 0.500
local terms energy: -204.796368
where:
bonds (distance) C4'-P energy: -56.981
bonds (distance) P-C4' energy: -52.561
flat angles C4'-P-C4' energy: -41.248
flat angles P-C4'-P energy: -37.421
tors. eta vs tors. theta energy: -16.586
Dist. restrs. and SS energy: 0.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)